USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=10 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 Single : A 1 SER N :NH3+ -169:sc=-0.00429 (180deg=-0.164) USER MOD Single : A 1 SER OG : rot 180:sc= -0.0172 USER MOD Single : A 9 SER OG : rot 120:sc= -3! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 17 LYS NZ :NH3+ -118:sc= -0.137 (180deg=-1.51!) USER MOD Single : A 21 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.45) 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+ -170:sc= 0.0375 (180deg=0.0278) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 1.215 -2.595 -6.114 1.00 73.34 N ATOM 2 CA SER A 1 0.819 -2.643 -4.711 1.00 52.21 C ATOM 3 C SER A 1 2.007 -3.003 -3.824 1.00 54.41 C ATOM 4 O SER A 1 2.152 -2.479 -2.721 1.00 60.45 O ATOM 5 CB SER A 1 -0.308 -3.657 -4.512 1.00 5.11 C ATOM 6 OG SER A 1 0.191 -4.984 -4.533 1.00 61.53 O ATOM 0 H1 SER A 1 0.450 -2.171 -6.676 1.00 73.34 H new ATOM 0 H2 SER A 1 2.076 -2.020 -6.212 1.00 73.34 H new ATOM 0 H3 SER A 1 1.402 -3.560 -6.455 1.00 73.34 H new ATOM 0 HA SER A 1 0.461 -1.654 -4.425 1.00 52.21 H new ATOM 0 HB2 SER A 1 -0.808 -3.468 -3.562 1.00 5.11 H new ATOM 0 HB3 SER A 1 -1.055 -3.534 -5.296 1.00 5.11 H new ATOM 0 HG SER A 1 -0.548 -5.614 -4.402 1.00 61.53 H new ATOM 12 N GLU A 2 2.852 -3.904 -4.315 1.00 5.44 N ATOM 13 CA GLU A 2 4.028 -4.336 -3.567 1.00 60.51 C ATOM 14 C GLU A 2 5.302 -3.752 -4.170 1.00 23.13 C ATOM 15 O GLU A 2 5.422 -3.624 -5.388 1.00 74.25 O ATOM 16 CB GLU A 2 4.113 -5.864 -3.547 1.00 44.31 C ATOM 17 CG GLU A 2 4.036 -6.496 -4.927 1.00 5.01 C ATOM 18 CD GLU A 2 4.063 -8.011 -4.876 1.00 73.52 C ATOM 19 OE1 GLU A 2 4.140 -8.638 -5.953 1.00 62.05 O ATOM 20 OE2 GLU A 2 4.007 -8.569 -3.761 1.00 23.02 O1- ATOM 0 H GLU A 2 2.745 -4.349 -5.227 1.00 5.44 H new ATOM 0 HA GLU A 2 3.931 -3.971 -2.545 1.00 60.51 H new ATOM 0 HB2 GLU A 2 5.048 -6.161 -3.072 1.00 44.31 H new ATOM 0 HB3 GLU A 2 3.304 -6.257 -2.931 1.00 44.31 H new ATOM 0 HG2 GLU A 2 3.122 -6.169 -5.422 1.00 5.01 H new ATOM 0 HG3 GLU A 2 4.870 -6.141 -5.532 1.00 5.01 H new ATOM 27 N ASP A 3 6.249 -3.400 -3.308 1.00 4.40 N ATOM 28 CA ASP A 3 7.515 -2.830 -3.755 1.00 2.32 C ATOM 29 C ASP A 3 8.694 -3.613 -3.185 1.00 3.43 C ATOM 30 O ASP A 3 9.133 -3.366 -2.062 1.00 43.34 O ATOM 31 CB ASP A 3 7.614 -1.362 -3.337 1.00 55.11 C ATOM 32 CG ASP A 3 7.049 -1.115 -1.952 1.00 53.10 C ATOM 33 OD1 ASP A 3 7.779 -1.342 -0.964 1.00 43.33 O ATOM 34 OD2 ASP A 3 5.878 -0.693 -1.855 1.00 15.40 O1- ATOM 0 H ASP A 3 6.165 -3.499 -2.296 1.00 4.40 H new ATOM 0 HA ASP A 3 7.550 -2.894 -4.843 1.00 2.32 H new ATOM 0 HB2 ASP A 3 8.658 -1.050 -3.361 1.00 55.11 H new ATOM 0 HB3 ASP A 3 7.080 -0.745 -4.059 1.00 55.11 H new ATOM 39 N CYS A 4 9.202 -4.560 -3.968 1.00 15.03 N ATOM 40 CA CYS A 4 10.329 -5.381 -3.543 1.00 24.40 C ATOM 41 C CYS A 4 11.263 -5.671 -4.714 1.00 61.04 C ATOM 42 O CYS A 4 11.006 -5.255 -5.845 1.00 31.30 O ATOM 43 CB CYS A 4 9.830 -6.694 -2.937 1.00 23.53 C ATOM 44 SG CYS A 4 8.655 -7.601 -3.993 1.00 51.24 S ATOM 0 H CYS A 4 8.850 -4.777 -4.900 1.00 15.03 H new ATOM 0 HA CYS A 4 10.885 -4.827 -2.786 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.687 -7.335 -2.731 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.353 -6.482 -1.980 1.00 23.53 H new ATOM 49 N LEU A 5 12.347 -6.386 -4.436 1.00 5.44 N ATOM 50 CA LEU A 5 13.321 -6.733 -5.466 1.00 45.40 C ATOM 51 C LEU A 5 13.090 -8.151 -5.978 1.00 74.35 C ATOM 52 O LEU A 5 12.643 -9.024 -5.237 1.00 34.53 O ATOM 53 CB LEU A 5 14.742 -6.601 -4.916 1.00 64.42 C ATOM 54 CG LEU A 5 15.270 -5.176 -4.751 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.608 -5.181 -4.030 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.395 -4.493 -6.106 1.00 34.22 C ATOM 0 H LEU A 5 12.574 -6.737 -3.506 1.00 5.44 H new ATOM 0 HA LEU A 5 13.195 -6.041 -6.299 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.782 -7.096 -3.946 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.418 -7.143 -5.578 1.00 64.42 H new ATOM 0 HG LEU A 5 14.558 -4.614 -4.147 1.00 22.11 H new ATOM 0 HD11 LEU A 5 16.967 -4.158 -3.922 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.488 -5.629 -3.044 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.330 -5.760 -4.606 1.00 71.04 H new ATOM 0 HD21 LEU A 5 15.772 -3.480 -5.969 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.085 -5.055 -6.735 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.417 -4.454 -6.586 1.00 34.22 H new ATOM 68 N GLY A 6 13.402 -8.372 -7.252 1.00 43.11 N ATOM 69 CA GLY A 6 13.223 -9.686 -7.840 1.00 71.22 C ATOM 70 C GLY A 6 14.422 -10.587 -7.622 1.00 54.34 C ATOM 71 O GLY A 6 15.355 -10.227 -6.906 1.00 31.32 O ATOM 0 H GLY A 6 13.775 -7.665 -7.886 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.337 -10.155 -7.411 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.042 -9.580 -8.910 1.00 71.22 H new ATOM 75 N ALA A 7 14.398 -11.763 -8.241 1.00 64.43 N ATOM 76 CA ALA A 7 15.491 -12.718 -8.111 1.00 33.11 C ATOM 77 C ALA A 7 16.750 -12.208 -8.804 1.00 0.15 C ATOM 78 O ALA A 7 16.677 -11.570 -9.855 1.00 31.34 O ATOM 79 CB ALA A 7 15.083 -14.069 -8.679 1.00 5.04 C ATOM 0 H ALA A 7 13.633 -12.077 -8.838 1.00 64.43 H new ATOM 0 HA ALA A 7 15.714 -12.836 -7.051 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.909 -14.772 -8.575 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.216 -14.445 -8.136 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.831 -13.959 -9.734 1.00 5.04 H new ATOM 85 N PHE A 8 17.904 -12.493 -8.210 1.00 61.13 N ATOM 86 CA PHE A 8 19.179 -12.062 -8.770 1.00 53.23 C ATOM 87 C PHE A 8 19.251 -10.539 -8.849 1.00 53.41 C ATOM 88 O PHE A 8 20.003 -9.984 -9.651 1.00 72.43 O ATOM 89 CB PHE A 8 19.381 -12.667 -10.161 1.00 12.21 C ATOM 90 CG PHE A 8 19.115 -14.144 -10.215 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.284 -14.677 -11.189 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.697 -15.001 -9.295 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.037 -16.036 -11.241 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.454 -16.361 -9.343 1.00 52.11 C ATOM 95 CZ PHE A 8 18.624 -16.879 -10.318 1.00 0.23 C ATOM 0 H PHE A 8 17.982 -13.021 -7.341 1.00 61.13 H new ATOM 0 HA PHE A 8 19.974 -12.412 -8.111 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.723 -12.161 -10.868 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.404 -12.478 -10.486 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.825 -14.023 -11.915 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.348 -14.602 -8.531 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.386 -16.438 -12.003 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.913 -17.018 -8.619 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.434 -17.941 -10.358 1.00 0.23 H new ATOM 105 N SER A 9 18.464 -9.872 -8.014 1.00 22.20 N ATOM 106 CA SER A 9 18.434 -8.414 -7.992 1.00 51.31 C ATOM 107 C SER A 9 19.490 -7.863 -7.036 1.00 74.03 C ATOM 108 O SER A 9 19.858 -8.515 -6.059 1.00 32.23 O ATOM 109 CB SER A 9 17.048 -7.917 -7.578 1.00 64.22 C ATOM 110 OG SER A 9 16.945 -6.511 -7.725 1.00 3.42 O ATOM 0 H SER A 9 17.838 -10.317 -7.343 1.00 22.20 H new ATOM 0 HA SER A 9 18.655 -8.056 -8.997 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.287 -8.406 -8.186 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.854 -8.193 -6.541 1.00 64.22 H new ATOM 0 HG SER A 9 16.228 -6.300 -8.358 1.00 3.42 H new ATOM 116 N ARG A 10 19.972 -6.659 -7.328 1.00 21.50 N ATOM 117 CA ARG A 10 20.986 -6.021 -6.498 1.00 1.45 C ATOM 118 C ARG A 10 20.478 -5.830 -5.071 1.00 4.24 C ATOM 119 O ARG A 10 19.399 -5.279 -4.854 1.00 51.14 O ATOM 120 CB ARG A 10 21.386 -4.670 -7.093 1.00 63.24 C ATOM 121 CG ARG A 10 22.646 -4.083 -6.478 1.00 34.44 C ATOM 122 CD ARG A 10 22.983 -2.729 -7.083 1.00 13.15 C ATOM 123 NE ARG A 10 24.405 -2.416 -6.967 1.00 71.02 N ATOM 124 CZ ARG A 10 24.978 -1.375 -7.558 1.00 12.44 C ATOM 125 NH1 ARG A 10 24.256 -0.550 -8.304 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 26.279 -1.156 -7.405 1.00 4.11 N ATOM 0 H ARG A 10 19.676 -6.106 -8.133 1.00 21.50 H new ATOM 0 HA ARG A 10 21.860 -6.671 -6.471 1.00 1.45 H new ATOM 0 HB2 ARG A 10 21.535 -4.785 -8.167 1.00 63.24 H new ATOM 0 HB3 ARG A 10 20.565 -3.966 -6.959 1.00 63.24 H new ATOM 0 HG2 ARG A 10 22.512 -3.978 -5.401 1.00 34.44 H new ATOM 0 HG3 ARG A 10 23.480 -4.768 -6.630 1.00 34.44 H new ATOM 0 HD2 ARG A 10 22.694 -2.720 -8.134 1.00 13.15 H new ATOM 0 HD3 ARG A 10 22.400 -1.954 -6.585 1.00 13.15 H new ATOM 0 HE ARG A 10 24.989 -3.031 -6.401 1.00 71.02 H new ATOM 0 HH11 ARG A 10 23.257 -0.714 -8.425 1.00 64.32 H new ATOM 0 HH12 ARG A 10 24.700 0.249 -8.757 1.00 64.32 H new ATOM 0 HH21 ARG A 10 26.839 -1.788 -6.833 1.00 4.11 H new ATOM 0 HH22 ARG A 10 26.718 -0.356 -7.860 1.00 4.11 H new ATOM 140 N CYS A 11 21.263 -6.289 -4.103 1.00 2.53 N ATOM 141 CA CYS A 11 20.895 -6.171 -2.697 1.00 12.20 C ATOM 142 C CYS A 11 22.089 -6.468 -1.794 1.00 32.42 C ATOM 143 O CYS A 11 23.048 -7.117 -2.210 1.00 2.01 O ATOM 144 CB CYS A 11 19.743 -7.124 -2.369 1.00 35.01 C ATOM 145 SG CYS A 11 20.225 -8.879 -2.309 1.00 42.22 S ATOM 0 H CYS A 11 22.160 -6.747 -4.266 1.00 2.53 H new ATOM 0 HA CYS A 11 20.573 -5.145 -2.516 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.315 -6.843 -1.407 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.958 -6.999 -3.115 1.00 35.01 H new ATOM 150 N SER A 12 22.021 -5.989 -0.557 1.00 44.13 N ATOM 151 CA SER A 12 23.098 -6.199 0.404 1.00 23.44 C ATOM 152 C SER A 12 22.652 -7.134 1.523 1.00 50.32 C ATOM 153 O SER A 12 21.461 -7.328 1.767 1.00 64.41 O ATOM 154 CB SER A 12 23.553 -4.862 0.992 1.00 4.52 C ATOM 155 OG SER A 12 24.577 -4.280 0.204 1.00 71.50 O ATOM 0 H SER A 12 21.232 -5.453 -0.196 1.00 44.13 H new ATOM 0 HA SER A 12 23.935 -6.661 -0.120 1.00 23.44 H new ATOM 0 HB2 SER A 12 22.705 -4.180 1.052 1.00 4.52 H new ATOM 0 HB3 SER A 12 23.914 -5.013 2.009 1.00 4.52 H new ATOM 0 HG SER A 12 24.849 -3.426 0.600 1.00 71.50 H new ATOM 161 N PRO A 13 23.630 -7.729 2.221 1.00 32.44 N ATOM 162 CA PRO A 13 23.364 -8.655 3.326 1.00 4.52 C ATOM 163 C PRO A 13 22.790 -7.948 4.549 1.00 24.03 C ATOM 164 O PRO A 13 21.992 -8.520 5.293 1.00 34.20 O ATOM 165 CB PRO A 13 24.745 -9.234 3.644 1.00 1.50 C ATOM 166 CG PRO A 13 25.707 -8.195 3.182 1.00 21.34 C ATOM 167 CD PRO A 13 25.072 -7.545 1.985 1.00 13.32 C ATOM 0 HA PRO A 13 22.622 -9.407 3.057 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.856 -9.430 4.710 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.906 -10.180 3.127 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.898 -7.464 3.967 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.667 -8.641 2.921 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.336 -6.490 1.914 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.390 -8.017 1.055 1.00 13.32 H new ATOM 175 N LYS A 14 23.197 -6.699 4.751 1.00 41.42 N ATOM 176 CA LYS A 14 22.722 -5.911 5.882 1.00 5.21 C ATOM 177 C LYS A 14 21.419 -5.198 5.539 1.00 64.44 C ATOM 178 O LYS A 14 20.528 -5.075 6.378 1.00 61.31 O ATOM 179 CB LYS A 14 23.781 -4.889 6.299 1.00 12.11 C ATOM 180 CG LYS A 14 25.177 -5.476 6.425 1.00 71.10 C ATOM 181 CD LYS A 14 26.125 -4.515 7.123 1.00 64.24 C ATOM 182 CE LYS A 14 25.901 -4.506 8.627 1.00 1.43 C ATOM 183 NZ LYS A 14 26.296 -3.208 9.239 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.856 -6.210 4.145 1.00 41.42 H new ATOM 0 HA LYS A 14 22.535 -6.591 6.713 1.00 5.21 H new ATOM 0 HB2 LYS A 14 23.801 -4.080 5.569 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.493 -4.449 7.254 1.00 12.11 H new ATOM 0 HG2 LYS A 14 25.130 -6.412 6.982 1.00 71.10 H new ATOM 0 HG3 LYS A 14 25.563 -5.714 5.434 1.00 71.10 H new ATOM 0 HD2 LYS A 14 27.155 -4.799 6.909 1.00 64.24 H new ATOM 0 HD3 LYS A 14 25.983 -3.510 6.727 1.00 64.24 H new ATOM 0 HE2 LYS A 14 24.850 -4.702 8.839 1.00 1.43 H new ATOM 0 HE3 LYS A 14 26.474 -5.312 9.084 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 26.128 -3.242 10.265 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 27.305 -3.032 9.059 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 25.731 -2.441 8.821 1.00 63.32 H new ATOM 197 N ASN A 15 21.314 -4.730 4.299 1.00 2.35 N ATOM 198 CA ASN A 15 20.119 -4.029 3.845 1.00 32.43 C ATOM 199 C ASN A 15 19.346 -4.871 2.834 1.00 2.33 C ATOM 200 O ASN A 15 18.800 -4.347 1.862 1.00 70.43 O ATOM 201 CB ASN A 15 20.497 -2.683 3.221 1.00 44.44 C ATOM 202 CG ASN A 15 20.856 -1.644 4.264 1.00 61.40 C ATOM 203 OD1 ASN A 15 20.090 -1.390 5.194 1.00 20.01 O ATOM 204 ND2 ASN A 15 22.028 -1.036 4.115 1.00 61.41 N ATOM 0 H ASN A 15 22.042 -4.824 3.591 1.00 2.35 H new ATOM 0 HA ASN A 15 19.480 -3.854 4.711 1.00 32.43 H new ATOM 0 HB2 ASN A 15 21.341 -2.823 2.546 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.665 -2.318 2.620 1.00 44.44 H new ATOM 0 HD21 ASN A 15 22.324 -0.328 4.787 1.00 61.41 H new ATOM 0 HD22 ASN A 15 22.632 -1.278 3.329 1.00 61.41 H new ATOM 211 N ASP A 16 19.303 -6.177 3.071 1.00 23.54 N ATOM 212 CA ASP A 16 18.595 -7.092 2.182 1.00 0.22 C ATOM 213 C ASP A 16 17.126 -6.701 2.058 1.00 55.13 C ATOM 214 O ASP A 16 16.336 -6.909 2.980 1.00 12.30 O ATOM 215 CB ASP A 16 18.712 -8.528 2.697 1.00 1.04 C ATOM 216 CG ASP A 16 17.613 -9.426 2.161 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.123 -10.284 2.925 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.243 -9.269 0.979 1.00 74.24 O1- ATOM 0 H ASP A 16 19.749 -6.626 3.870 1.00 23.54 H new ATOM 0 HA ASP A 16 19.053 -7.029 1.195 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.682 -8.936 2.412 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.676 -8.525 3.786 1.00 1.04 H new ATOM 223 N LYS A 17 16.765 -6.133 0.913 1.00 65.31 N ATOM 224 CA LYS A 17 15.391 -5.711 0.666 1.00 64.42 C ATOM 225 C LYS A 17 14.814 -6.426 -0.552 1.00 34.21 C ATOM 226 O LYS A 17 14.580 -5.809 -1.592 1.00 64.44 O ATOM 227 CB LYS A 17 15.330 -4.197 0.459 1.00 0.12 C ATOM 228 CG LYS A 17 15.398 -3.403 1.753 1.00 64.12 C ATOM 229 CD LYS A 17 15.301 -1.908 1.496 1.00 20.23 C ATOM 230 CE LYS A 17 16.649 -1.322 1.107 1.00 73.15 C ATOM 231 NZ LYS A 17 16.888 -1.405 -0.360 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.406 -5.954 0.140 1.00 65.31 H new ATOM 0 HA LYS A 17 14.793 -5.976 1.538 1.00 64.42 H new ATOM 0 HB2 LYS A 17 16.154 -3.894 -0.187 1.00 0.12 H new ATOM 0 HB3 LYS A 17 14.406 -3.947 -0.063 1.00 0.12 H new ATOM 0 HG2 LYS A 17 14.588 -3.713 2.414 1.00 64.12 H new ATOM 0 HG3 LYS A 17 16.333 -3.625 2.268 1.00 64.12 H new ATOM 0 HD2 LYS A 17 14.578 -1.720 0.702 1.00 20.23 H new ATOM 0 HD3 LYS A 17 14.929 -1.407 2.390 1.00 20.23 H new ATOM 0 HE2 LYS A 17 16.697 -0.280 1.424 1.00 73.15 H new ATOM 0 HE3 LYS A 17 17.441 -1.853 1.635 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 17.721 -2.000 -0.543 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 16.056 -1.822 -0.824 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 17.054 -0.451 -0.739 1.00 54.54 H new ATOM 245 N CYS A 18 14.585 -7.728 -0.416 1.00 52.13 N ATOM 246 CA CYS A 18 14.033 -8.525 -1.504 1.00 72.21 C ATOM 247 C CYS A 18 12.707 -9.161 -1.096 1.00 34.33 C ATOM 248 O CYS A 18 12.422 -9.317 0.092 1.00 62.51 O ATOM 249 CB CYS A 18 15.026 -9.612 -1.920 1.00 73.01 C ATOM 250 SG CYS A 18 16.635 -8.973 -2.488 1.00 71.41 S ATOM 0 H CYS A 18 14.773 -8.253 0.438 1.00 52.13 H new ATOM 0 HA CYS A 18 13.852 -7.863 -2.351 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.191 -10.281 -1.075 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.582 -10.208 -2.717 1.00 73.01 H new ATOM 255 N CYS A 19 11.902 -9.526 -2.088 1.00 63.21 N ATOM 256 CA CYS A 19 10.607 -10.144 -1.834 1.00 44.14 C ATOM 257 C CYS A 19 10.733 -11.269 -0.810 1.00 14.12 C ATOM 258 O CYS A 19 11.824 -11.762 -0.524 1.00 31.31 O ATOM 259 CB CYS A 19 10.013 -10.687 -3.136 1.00 3.51 C ATOM 260 SG CYS A 19 8.799 -9.577 -3.918 1.00 44.04 S ATOM 0 H CYS A 19 12.124 -9.404 -3.076 1.00 63.21 H new ATOM 0 HA CYS A 19 9.941 -9.382 -1.430 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.822 -10.877 -3.841 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.535 -11.646 -2.933 1.00 3.51 H new ATOM 265 N PRO A 20 9.589 -11.686 -0.247 1.00 65.15 N ATOM 266 CA PRO A 20 9.545 -12.759 0.752 1.00 40.34 C ATOM 267 C PRO A 20 9.862 -14.125 0.152 1.00 73.01 C ATOM 268 O PRO A 20 9.818 -14.303 -1.065 1.00 33.22 O ATOM 269 CB PRO A 20 8.099 -12.718 1.252 1.00 54.43 C ATOM 270 CG PRO A 20 7.326 -12.122 0.127 1.00 61.04 C ATOM 271 CD PRO A 20 8.252 -11.145 -0.541 1.00 23.22 C ATOM 0 HA PRO A 20 10.287 -12.615 1.537 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.736 -13.716 1.496 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.010 -12.116 2.156 1.00 54.43 H new ATOM 0 HG2 PRO A 20 7.000 -12.891 -0.573 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.429 -11.622 0.492 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.069 -11.087 -1.614 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.129 -10.138 -0.142 1.00 23.22 H new ATOM 279 N ASN A 21 10.180 -15.086 1.013 1.00 13.42 N ATOM 280 CA ASN A 21 10.504 -16.436 0.566 1.00 73.53 C ATOM 281 C ASN A 21 11.811 -16.449 -0.220 1.00 64.44 C ATOM 282 O ASN A 21 12.086 -17.385 -0.972 1.00 42.22 O ATOM 283 CB ASN A 21 9.371 -16.996 -0.297 1.00 30.11 C ATOM 284 CG ASN A 21 8.003 -16.554 0.188 1.00 54.24 C ATOM 285 OD1 ASN A 21 7.610 -16.842 1.318 1.00 33.30 O ATOM 286 ND2 ASN A 21 7.270 -15.852 -0.669 1.00 51.34 N ATOM 0 H ASN A 21 10.220 -14.955 2.024 1.00 13.42 H new ATOM 0 HA ASN A 21 10.624 -17.065 1.448 1.00 73.53 H new ATOM 0 HB2 ASN A 21 9.510 -16.673 -1.329 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.420 -18.085 -0.295 1.00 30.11 H new ATOM 0 HD21 ASN A 21 6.341 -15.529 -0.400 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.636 -15.636 -1.596 1.00 51.34 H new ATOM 293 N TYR A 22 12.613 -15.406 -0.041 1.00 12.41 N ATOM 294 CA TYR A 22 13.892 -15.296 -0.735 1.00 11.44 C ATOM 295 C TYR A 22 15.042 -15.177 0.259 1.00 73.44 C ATOM 296 O TYR A 22 14.844 -15.259 1.472 1.00 50.23 O ATOM 297 CB TYR A 22 13.885 -14.088 -1.672 1.00 14.02 C ATOM 298 CG TYR A 22 13.096 -14.311 -2.943 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.825 -13.771 -3.098 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.620 -15.062 -3.986 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.099 -13.972 -4.256 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.902 -15.267 -5.149 1.00 52.44 C ATOM 303 CZ TYR A 22 11.643 -14.721 -5.278 1.00 22.05 C ATOM 304 OH TYR A 22 10.924 -14.925 -6.435 1.00 65.51 O ATOM 0 H TYR A 22 12.401 -14.624 0.579 1.00 12.41 H new ATOM 0 HA TYR A 22 14.037 -16.202 -1.323 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.470 -13.231 -1.142 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.913 -13.835 -1.932 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.397 -13.184 -2.299 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.605 -15.493 -3.887 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.112 -13.545 -4.360 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.325 -15.852 -5.952 1.00 52.44 H new ATOM 0 HH TYR A 22 11.450 -15.472 -7.055 1.00 65.51 H new ATOM 314 N LYS A 23 16.249 -14.982 -0.263 1.00 21.22 N ATOM 315 CA LYS A 23 17.434 -14.848 0.576 1.00 43.42 C ATOM 316 C LYS A 23 18.501 -14.009 -0.119 1.00 72.43 C ATOM 317 O LYS A 23 18.674 -14.090 -1.336 1.00 20.52 O ATOM 318 CB LYS A 23 17.999 -16.229 0.919 1.00 11.31 C ATOM 319 CG LYS A 23 18.675 -16.289 2.278 1.00 33.23 C ATOM 320 CD LYS A 23 20.168 -16.024 2.169 1.00 41.41 C ATOM 321 CE LYS A 23 20.690 -15.267 3.381 1.00 31.43 C ATOM 322 NZ LYS A 23 21.037 -16.184 4.500 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.432 -14.913 -1.264 1.00 21.22 H new ATOM 0 HA LYS A 23 17.142 -14.342 1.496 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.191 -16.960 0.892 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.717 -16.519 0.152 1.00 11.31 H new ATOM 0 HG2 LYS A 23 18.222 -15.555 2.944 1.00 33.23 H new ATOM 0 HG3 LYS A 23 18.510 -17.269 2.725 1.00 33.23 H new ATOM 0 HD2 LYS A 23 20.700 -16.970 2.073 1.00 41.41 H new ATOM 0 HD3 LYS A 23 20.372 -15.450 1.265 1.00 41.41 H new ATOM 0 HE2 LYS A 23 21.571 -14.691 3.098 1.00 31.43 H new ATOM 0 HE3 LYS A 23 19.937 -14.554 3.716 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 21.389 -15.630 5.307 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 20.191 -16.716 4.788 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 21.774 -16.848 4.189 1.00 23.23 H new ATOM 336 N CYS A 24 19.215 -13.204 0.661 1.00 63.23 N ATOM 337 CA CYS A 24 20.267 -12.350 0.121 1.00 2.45 C ATOM 338 C CYS A 24 21.641 -12.820 0.586 1.00 24.42 C ATOM 339 O CYS A 24 22.034 -12.586 1.730 1.00 51.04 O ATOM 340 CB CYS A 24 20.041 -10.898 0.545 1.00 55.41 C ATOM 341 SG CYS A 24 20.911 -9.677 -0.490 1.00 21.31 S ATOM 0 H CYS A 24 19.084 -13.125 1.670 1.00 63.23 H new ATOM 0 HA CYS A 24 20.230 -12.414 -0.967 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.972 -10.685 0.519 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.364 -10.778 1.579 1.00 55.41 H new ATOM 346 N SER A 25 22.368 -13.485 -0.306 1.00 31.33 N ATOM 347 CA SER A 25 23.697 -13.990 0.014 1.00 72.03 C ATOM 348 C SER A 25 24.767 -12.952 -0.311 1.00 5.10 C ATOM 349 O SER A 25 24.739 -12.326 -1.371 1.00 73.33 O ATOM 350 CB SER A 25 23.974 -15.282 -0.758 1.00 0.41 C ATOM 351 OG SER A 25 23.964 -16.404 0.106 1.00 20.10 O ATOM 0 H SER A 25 22.058 -13.687 -1.257 1.00 31.33 H new ATOM 0 HA SER A 25 23.731 -14.198 1.083 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.223 -15.412 -1.537 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.941 -15.211 -1.256 1.00 0.41 H new ATOM 0 HG SER A 25 24.142 -17.217 -0.412 1.00 20.10 H new ATOM 357 N SER A 26 25.709 -12.774 0.609 1.00 23.20 N ATOM 358 CA SER A 26 26.787 -11.809 0.424 1.00 12.01 C ATOM 359 C SER A 26 27.739 -12.264 -0.677 1.00 50.22 C ATOM 360 O SER A 26 28.462 -11.456 -1.263 1.00 13.35 O ATOM 361 CB SER A 26 27.556 -11.614 1.732 1.00 21.41 C ATOM 362 OG SER A 26 28.439 -12.696 1.970 1.00 74.42 O ATOM 0 H SER A 26 25.748 -13.285 1.491 1.00 23.20 H new ATOM 0 HA SER A 26 26.344 -10.858 0.127 1.00 12.01 H new ATOM 0 HB2 SER A 26 28.120 -10.682 1.690 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.854 -11.525 2.561 1.00 21.41 H new ATOM 0 HG SER A 26 28.920 -12.547 2.811 1.00 74.42 H new ATOM 368 N LYS A 27 27.736 -13.562 -0.954 1.00 53.10 N ATOM 369 CA LYS A 27 28.599 -14.127 -1.985 1.00 72.13 C ATOM 370 C LYS A 27 28.444 -13.369 -3.299 1.00 61.11 C ATOM 371 O LYS A 27 29.404 -12.787 -3.807 1.00 23.34 O ATOM 372 CB LYS A 27 28.272 -15.607 -2.198 1.00 21.54 C ATOM 373 CG LYS A 27 29.436 -16.414 -2.748 1.00 55.42 C ATOM 374 CD LYS A 27 28.962 -17.702 -3.401 1.00 31.24 C ATOM 375 CE LYS A 27 28.464 -18.701 -2.369 1.00 22.55 C ATOM 376 NZ LYS A 27 29.576 -19.511 -1.798 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.145 -14.244 -0.479 1.00 53.10 H new ATOM 0 HA LYS A 27 29.632 -14.033 -1.650 1.00 72.13 H new ATOM 0 HB2 LYS A 27 27.956 -16.041 -1.249 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.428 -15.689 -2.883 1.00 21.54 H new ATOM 0 HG2 LYS A 27 29.983 -15.815 -3.476 1.00 55.42 H new ATOM 0 HG3 LYS A 27 30.131 -16.648 -1.942 1.00 55.42 H new ATOM 0 HD2 LYS A 27 28.163 -17.480 -4.108 1.00 31.24 H new ATOM 0 HD3 LYS A 27 29.779 -18.144 -3.971 1.00 31.24 H new ATOM 0 HE2 LYS A 27 27.953 -18.169 -1.566 1.00 22.55 H new ATOM 0 HE3 LYS A 27 27.731 -19.364 -2.829 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 29.195 -20.180 -1.099 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 30.048 -20.038 -2.560 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 30.263 -18.881 -1.336 1.00 0.24 H new ATOM 390 N ASP A 28 27.234 -13.378 -3.844 1.00 21.34 N ATOM 391 CA ASP A 28 26.953 -12.688 -5.098 1.00 70.10 C ATOM 392 C ASP A 28 26.274 -11.347 -4.840 1.00 12.41 C ATOM 393 O ASP A 28 26.192 -10.498 -5.730 1.00 75.54 O ATOM 394 CB ASP A 28 26.072 -13.556 -5.997 1.00 63.45 C ATOM 395 CG ASP A 28 26.878 -14.351 -7.005 1.00 65.25 C ATOM 396 OD1 ASP A 28 27.968 -14.840 -6.640 1.00 44.12 O ATOM 397 OD2 ASP A 28 26.420 -14.485 -8.158 1.00 40.51 O1- ATOM 0 H ASP A 28 26.430 -13.856 -3.437 1.00 21.34 H new ATOM 0 HA ASP A 28 27.901 -12.503 -5.603 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.491 -14.241 -5.379 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.360 -12.921 -6.525 1.00 63.45 H new ATOM 402 N LEU A 29 25.786 -11.161 -3.618 1.00 23.51 N ATOM 403 CA LEU A 29 25.111 -9.923 -3.244 1.00 34.44 C ATOM 404 C LEU A 29 23.834 -9.732 -4.055 1.00 22.52 C ATOM 405 O LEU A 29 23.552 -8.635 -4.535 1.00 72.13 O ATOM 406 CB LEU A 29 26.044 -8.729 -3.449 1.00 24.32 C ATOM 407 CG LEU A 29 27.458 -8.876 -2.885 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.424 -7.960 -3.620 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.470 -8.579 -1.392 1.00 33.24 C ATOM 0 H LEU A 29 25.845 -11.852 -2.870 1.00 23.51 H new ATOM 0 HA LEU A 29 24.842 -9.989 -2.190 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.120 -8.532 -4.518 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.583 -7.851 -2.995 1.00 24.32 H new ATOM 0 HG LEU A 29 27.782 -9.906 -3.033 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.425 -8.078 -3.205 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.437 -8.219 -4.679 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.103 -6.925 -3.504 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.484 -8.688 -1.007 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.125 -7.559 -1.221 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.809 -9.276 -0.877 1.00 33.24 H new ATOM 421 N TRP A 30 23.066 -10.805 -4.200 1.00 11.11 N ATOM 422 CA TRP A 30 21.816 -10.754 -4.953 1.00 2.03 C ATOM 423 C TRP A 30 20.715 -11.522 -4.231 1.00 15.11 C ATOM 424 O TRP A 30 20.903 -11.984 -3.104 1.00 12.24 O ATOM 425 CB TRP A 30 22.018 -11.327 -6.356 1.00 73.34 C ATOM 426 CG TRP A 30 22.510 -12.742 -6.355 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.648 -13.561 -5.271 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.930 -13.505 -7.492 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.129 -14.786 -5.666 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.310 -14.778 -7.023 1.00 34.12 C ATOM 431 CE3 TRP A 30 23.022 -13.236 -8.861 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.773 -15.777 -7.876 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.482 -14.228 -9.705 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.852 -15.487 -9.210 1.00 3.11 C ATOM 0 H TRP A 30 23.285 -11.720 -3.807 1.00 11.11 H new ATOM 0 HA TRP A 30 21.512 -9.710 -5.035 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.075 -11.278 -6.900 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.730 -10.703 -6.896 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.414 -13.286 -4.253 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.320 -15.574 -5.048 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.738 -12.270 -9.252 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.060 -16.747 -7.497 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.558 -14.031 -10.764 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.206 -16.242 -9.896 1.00 3.11 H new ATOM 445 N CYS A 31 19.566 -11.656 -4.885 1.00 13.10 N ATOM 446 CA CYS A 31 18.435 -12.368 -4.305 1.00 53.23 C ATOM 447 C CYS A 31 18.363 -13.798 -4.833 1.00 60.33 C ATOM 448 O CYS A 31 18.554 -14.042 -6.025 1.00 73.22 O ATOM 449 CB CYS A 31 17.129 -11.633 -4.615 1.00 11.20 C ATOM 450 SG CYS A 31 17.200 -9.837 -4.317 1.00 42.54 S ATOM 0 H CYS A 31 19.394 -11.280 -5.818 1.00 13.10 H new ATOM 0 HA CYS A 31 18.577 -12.404 -3.225 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.865 -11.808 -5.658 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.331 -12.060 -4.008 1.00 11.20 H new ATOM 455 N LYS A 32 18.085 -14.740 -3.938 1.00 4.22 N ATOM 456 CA LYS A 32 17.987 -16.146 -4.312 1.00 23.14 C ATOM 457 C LYS A 32 16.743 -16.785 -3.703 1.00 33.41 C ATOM 458 O LYS A 32 16.354 -16.462 -2.581 1.00 61.31 O ATOM 459 CB LYS A 32 19.236 -16.905 -3.860 1.00 74.12 C ATOM 460 CG LYS A 32 20.522 -16.386 -4.482 1.00 1.31 C ATOM 461 CD LYS A 32 21.231 -17.466 -5.279 1.00 70.04 C ATOM 462 CE LYS A 32 21.703 -18.601 -4.384 1.00 65.31 C ATOM 463 NZ LYS A 32 22.455 -19.635 -5.149 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.924 -14.555 -2.948 1.00 4.22 H new ATOM 0 HA LYS A 32 17.909 -16.202 -5.398 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.316 -16.842 -2.775 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.121 -17.959 -4.111 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.297 -15.541 -5.133 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.184 -16.018 -3.698 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.558 -17.858 -6.041 1.00 70.04 H new ATOM 0 HD3 LYS A 32 22.085 -17.033 -5.800 1.00 70.04 H new ATOM 0 HE2 LYS A 32 22.338 -18.200 -3.594 1.00 65.31 H new ATOM 0 HE3 LYS A 32 20.843 -19.062 -3.899 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 22.760 -20.391 -4.503 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 21.841 -20.036 -5.887 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 23.290 -19.201 -5.592 1.00 5.14 H new ATOM 477 N TYR A 33 16.124 -17.693 -4.450 1.00 10.33 N ATOM 478 CA TYR A 33 14.923 -18.377 -3.983 1.00 32.45 C ATOM 479 C TYR A 33 15.267 -19.415 -2.919 1.00 51.00 C ATOM 480 O TYR A 33 16.190 -20.213 -3.088 1.00 43.42 O ATOM 481 CB TYR A 33 14.206 -19.048 -5.155 1.00 71.11 C ATOM 482 CG TYR A 33 14.952 -20.235 -5.722 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.954 -20.064 -6.670 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.657 -21.529 -5.308 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.637 -21.144 -7.191 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.337 -22.615 -5.822 1.00 14.11 C ATOM 487 CZ TYR A 33 16.326 -22.419 -6.764 1.00 34.23 C ATOM 488 OH TYR A 33 17.004 -23.498 -7.280 1.00 3.31 O ATOM 0 H TYR A 33 16.434 -17.972 -5.381 1.00 10.33 H new ATOM 0 HA TYR A 33 14.261 -17.634 -3.538 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.218 -19.373 -4.828 1.00 71.11 H new ATOM 0 HB3 TYR A 33 14.054 -18.313 -5.946 1.00 71.11 H new ATOM 0 HD1 TYR A 33 16.203 -19.068 -7.005 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.883 -21.687 -4.572 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.411 -20.992 -7.929 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.096 -23.613 -5.488 1.00 14.11 H new ATOM 0 HH TYR A 33 16.665 -24.323 -6.873 1.00 3.31 H new ATOM 498 N LYS A 34 14.516 -19.399 -1.823 1.00 1.23 N ATOM 499 CA LYS A 34 14.736 -20.339 -0.730 1.00 21.24 C ATOM 500 C LYS A 34 13.587 -21.336 -0.631 1.00 3.31 C ATOM 501 O LYS A 34 12.417 -20.955 -0.675 1.00 45.23 O ATOM 502 CB LYS A 34 14.891 -19.587 0.593 1.00 54.43 C ATOM 503 CG LYS A 34 16.324 -19.518 1.090 1.00 51.52 C ATOM 504 CD LYS A 34 16.797 -20.863 1.618 1.00 41.51 C ATOM 505 CE LYS A 34 16.768 -20.904 3.139 1.00 24.22 C ATOM 506 NZ LYS A 34 15.531 -21.556 3.652 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.749 -18.745 -1.668 1.00 1.23 H new ATOM 0 HA LYS A 34 15.654 -20.890 -0.936 1.00 21.24 H new ATOM 0 HB2 LYS A 34 14.508 -18.574 0.472 1.00 54.43 H new ATOM 0 HB3 LYS A 34 14.276 -20.072 1.351 1.00 54.43 H new ATOM 0 HG2 LYS A 34 16.976 -19.195 0.279 1.00 51.52 H new ATOM 0 HG3 LYS A 34 16.401 -18.769 1.878 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.164 -21.655 1.219 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.810 -21.058 1.267 1.00 41.51 H new ATOM 0 HE2 LYS A 34 17.642 -21.444 3.505 1.00 24.22 H new ATOM 0 HE3 LYS A 34 16.833 -19.889 3.531 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 15.465 -21.416 4.680 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 14.700 -21.134 3.191 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 15.563 -22.574 3.443 1.00 11.31 H new ATOM 520 N ILE A 35 13.927 -22.613 -0.493 1.00 55.20 N ATOM 521 CA ILE A 35 12.922 -23.664 -0.384 1.00 44.43 C ATOM 522 C ILE A 35 13.095 -24.457 0.907 1.00 10.53 C ATOM 523 O ILE A 35 14.184 -24.949 1.205 1.00 22.20 O ATOM 524 CB ILE A 35 12.987 -24.631 -1.580 1.00 14.03 C ATOM 525 CG1 ILE A 35 13.102 -23.849 -2.890 1.00 44.52 C ATOM 526 CG2 ILE A 35 11.760 -25.531 -1.600 1.00 21.32 C ATOM 527 CD1 ILE A 35 13.181 -24.733 -4.116 1.00 0.21 C ATOM 0 H ILE A 35 14.891 -22.945 -0.454 1.00 55.20 H new ATOM 0 HA ILE A 35 11.949 -23.172 -0.378 1.00 44.43 H new ATOM 0 HB ILE A 35 13.872 -25.258 -1.474 1.00 14.03 H new ATOM 0 HG12 ILE A 35 12.242 -23.186 -2.985 1.00 44.52 H new ATOM 0 HG13 ILE A 35 13.989 -23.217 -2.850 1.00 44.52 H new ATOM 0 HG21 ILE A 35 11.820 -26.209 -2.451 1.00 21.32 H new ATOM 0 HG22 ILE A 35 11.718 -26.110 -0.677 1.00 21.32 H new ATOM 0 HG23 ILE A 35 10.862 -24.920 -1.686 1.00 21.32 H new ATOM 0 HD11 ILE A 35 13.261 -24.112 -5.008 1.00 0.21 H new ATOM 0 HD12 ILE A 35 14.057 -25.378 -4.044 1.00 0.21 H new ATOM 0 HD13 ILE A 35 12.282 -25.347 -4.181 1.00 0.21 H new ATOM 539 N TRP A 36 12.014 -24.578 1.670 1.00 74.43 N ATOM 540 CA TRP A 36 12.045 -25.314 2.928 1.00 2.44 C ATOM 541 C TRP A 36 12.120 -26.816 2.680 1.00 23.01 C ATOM 542 O TRP A 36 11.217 -27.403 2.084 1.00 70.03 O ATOM 543 CB TRP A 36 10.809 -24.984 3.767 1.00 63.04 C ATOM 544 CG TRP A 36 10.724 -23.539 4.157 1.00 72.23 C ATOM 545 CD1 TRP A 36 9.740 -22.656 3.816 1.00 55.14 C ATOM 546 CD2 TRP A 36 11.660 -22.812 4.959 1.00 31.12 C ATOM 547 NE1 TRP A 36 10.008 -21.422 4.360 1.00 10.41 N ATOM 548 CE2 TRP A 36 11.180 -21.492 5.066 1.00 53.32 C ATOM 549 CE3 TRP A 36 12.856 -23.147 5.600 1.00 55.12 C ATOM 550 CZ2 TRP A 36 11.855 -20.511 5.786 1.00 14.12 C ATOM 551 CZ3 TRP A 36 13.525 -22.172 6.314 1.00 33.34 C ATOM 552 CH2 TRP A 36 13.024 -20.867 6.403 1.00 50.25 C ATOM 0 H TRP A 36 11.106 -24.176 1.439 1.00 74.43 H new ATOM 0 HA TRP A 36 12.938 -25.011 3.474 1.00 2.44 H new ATOM 0 HB2 TRP A 36 9.915 -25.255 3.205 1.00 63.04 H new ATOM 0 HB3 TRP A 36 10.817 -25.596 4.669 1.00 63.04 H new ATOM 0 HD1 TRP A 36 8.879 -22.892 3.209 1.00 55.14 H new ATOM 0 HE1 TRP A 36 9.428 -20.589 4.255 1.00 10.41 H new ATOM 0 HE3 TRP A 36 13.250 -24.151 5.538 1.00 55.12 H new ATOM 0 HZ2 TRP A 36 11.470 -19.504 5.856 1.00 14.12 H new ATOM 0 HZ3 TRP A 36 14.450 -22.420 6.812 1.00 33.34 H new ATOM 0 HH2 TRP A 36 13.571 -20.127 6.969 1.00 50.25 H new TER 563 TRP A 36