USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 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 LYS N :NH3+ -156:sc= -0.0122 (180deg=-0.69) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 178:sc=-0.00393 (180deg=-0.00934) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.265 X(o=-0.27,f=0) USER MOD Single : A 17 THR OG1 : rot -16:sc= 0.794 USER MOD Single : A 18 ASN : amide:sc= 0.234 X(o=0.23,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.0076 (180deg=-0.132) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0148) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -10.786 -28.322 2.990 1.00 75.11 N ATOM 2 CA LYS A 1 -10.307 -27.647 4.189 1.00 3.42 C ATOM 3 C LYS A 1 -8.870 -27.167 4.007 1.00 74.31 C ATOM 4 O LYS A 1 -8.494 -26.101 4.492 1.00 2.01 O ATOM 5 CB LYS A 1 -10.393 -28.585 5.397 1.00 65.35 C ATOM 6 CG LYS A 1 -11.714 -29.327 5.497 1.00 31.21 C ATOM 7 CD LYS A 1 -12.147 -29.502 6.943 1.00 4.22 C ATOM 8 CE LYS A 1 -12.531 -30.943 7.240 1.00 63.33 C ATOM 9 NZ LYS A 1 -13.625 -31.030 8.245 1.00 13.24 N ATOM 0 H1 LYS A 1 -11.825 -28.278 2.958 1.00 75.11 H new ATOM 0 H2 LYS A 1 -10.394 -27.854 2.148 1.00 75.11 H new ATOM 0 H3 LYS A 1 -10.482 -29.316 3.007 1.00 75.11 H new ATOM 0 HA LYS A 1 -10.942 -26.779 4.364 1.00 3.42 H new ATOM 0 HB2 LYS A 1 -9.581 -29.311 5.342 1.00 65.35 H new ATOM 0 HB3 LYS A 1 -10.241 -28.006 6.308 1.00 65.35 H new ATOM 0 HG2 LYS A 1 -12.482 -28.780 4.950 1.00 31.21 H new ATOM 0 HG3 LYS A 1 -11.620 -30.304 5.023 1.00 31.21 H new ATOM 0 HD2 LYS A 1 -11.337 -29.196 7.606 1.00 4.22 H new ATOM 0 HD3 LYS A 1 -12.994 -28.848 7.152 1.00 4.22 H new ATOM 0 HE2 LYS A 1 -12.845 -31.432 6.318 1.00 63.33 H new ATOM 0 HE3 LYS A 1 -11.658 -31.483 7.606 1.00 63.33 H new ATOM 0 HZ1 LYS A 1 -13.857 -32.029 8.420 1.00 13.24 H new ATOM 0 HZ2 LYS A 1 -13.316 -30.586 9.133 1.00 13.24 H new ATOM 0 HZ3 LYS A 1 -14.467 -30.537 7.885 1.00 13.24 H new ATOM 23 N LYS A 2 -8.072 -27.962 3.301 1.00 42.11 N ATOM 24 CA LYS A 2 -6.677 -27.618 3.051 1.00 62.12 C ATOM 25 C LYS A 2 -5.944 -27.333 4.358 1.00 50.44 C ATOM 26 O LYS A 2 -6.474 -27.569 5.444 1.00 51.22 O ATOM 27 CB LYS A 2 -6.589 -26.400 2.127 1.00 10.23 C ATOM 28 CG LYS A 2 -7.422 -26.533 0.864 1.00 15.53 C ATOM 29 CD LYS A 2 -7.201 -25.359 -0.075 1.00 31.13 C ATOM 30 CE LYS A 2 -8.210 -25.359 -1.213 1.00 14.41 C ATOM 31 NZ LYS A 2 -7.717 -24.594 -2.392 1.00 33.03 N ATOM 0 H LYS A 2 -8.368 -28.848 2.892 1.00 42.11 H new ATOM 0 HA LYS A 2 -6.199 -28.470 2.566 1.00 62.12 H new ATOM 0 HB2 LYS A 2 -6.913 -25.515 2.674 1.00 10.23 H new ATOM 0 HB3 LYS A 2 -5.547 -26.239 1.850 1.00 10.23 H new ATOM 0 HG2 LYS A 2 -7.166 -27.462 0.354 1.00 15.53 H new ATOM 0 HG3 LYS A 2 -8.478 -26.595 1.128 1.00 15.53 H new ATOM 0 HD2 LYS A 2 -7.280 -24.426 0.483 1.00 31.13 H new ATOM 0 HD3 LYS A 2 -6.191 -25.403 -0.483 1.00 31.13 H new ATOM 0 HE2 LYS A 2 -8.423 -26.386 -1.510 1.00 14.41 H new ATOM 0 HE3 LYS A 2 -9.149 -24.927 -0.866 1.00 14.41 H new ATOM 0 HZ1 LYS A 2 -8.433 -24.618 -3.146 1.00 33.03 H new ATOM 0 HZ2 LYS A 2 -7.538 -23.607 -2.116 1.00 33.03 H new ATOM 0 HZ3 LYS A 2 -6.835 -25.022 -2.739 1.00 33.03 H new ATOM 45 N LYS A 3 -4.723 -26.821 4.246 1.00 52.23 N ATOM 46 CA LYS A 3 -3.917 -26.500 5.418 1.00 13.33 C ATOM 47 C LYS A 3 -4.000 -25.012 5.745 1.00 42.15 C ATOM 48 O LYS A 3 -4.502 -24.624 6.799 1.00 30.43 O ATOM 49 CB LYS A 3 -2.459 -26.902 5.186 1.00 42.04 C ATOM 50 CG LYS A 3 -2.287 -28.350 4.761 1.00 21.13 C ATOM 51 CD LYS A 3 -0.903 -28.602 4.187 1.00 70.22 C ATOM 52 CE LYS A 3 0.034 -29.191 5.229 1.00 23.30 C ATOM 53 NZ LYS A 3 -0.003 -30.681 5.229 1.00 14.53 N ATOM 0 H LYS A 3 -4.270 -26.619 3.355 1.00 52.23 H new ATOM 0 HA LYS A 3 -4.312 -27.062 6.264 1.00 13.33 H new ATOM 0 HB2 LYS A 3 -2.030 -26.254 4.422 1.00 42.04 H new ATOM 0 HB3 LYS A 3 -1.894 -26.732 6.102 1.00 42.04 H new ATOM 0 HG2 LYS A 3 -2.451 -29.004 5.618 1.00 21.13 H new ATOM 0 HG3 LYS A 3 -3.042 -28.604 4.017 1.00 21.13 H new ATOM 0 HD2 LYS A 3 -0.978 -29.282 3.338 1.00 70.22 H new ATOM 0 HD3 LYS A 3 -0.488 -27.667 3.811 1.00 70.22 H new ATOM 0 HE2 LYS A 3 1.052 -28.853 5.035 1.00 23.30 H new ATOM 0 HE3 LYS A 3 -0.242 -28.821 6.216 1.00 23.30 H new ATOM 0 HZ1 LYS A 3 0.649 -31.044 5.953 1.00 14.53 H new ATOM 0 HZ2 LYS A 3 -0.969 -31.004 5.439 1.00 14.53 H new ATOM 0 HZ3 LYS A 3 0.285 -31.035 4.295 1.00 14.53 H new ATOM 67 N LYS A 4 -3.506 -24.182 4.832 1.00 62.03 N ATOM 68 CA LYS A 4 -3.526 -22.736 5.020 1.00 21.33 C ATOM 69 C LYS A 4 -4.871 -22.152 4.603 1.00 71.00 C ATOM 70 O LYS A 4 -5.717 -22.852 4.046 1.00 23.11 O ATOM 71 CB LYS A 4 -2.401 -22.081 4.217 1.00 62.22 C ATOM 72 CG LYS A 4 -1.013 -22.549 4.618 1.00 15.21 C ATOM 73 CD LYS A 4 -0.362 -21.586 5.597 1.00 52.25 C ATOM 74 CE LYS A 4 0.573 -20.618 4.887 1.00 24.21 C ATOM 75 NZ LYS A 4 -0.175 -19.566 4.146 1.00 71.22 N ATOM 0 H LYS A 4 -3.086 -24.487 3.954 1.00 62.03 H new ATOM 0 HA LYS A 4 -3.374 -22.530 6.080 1.00 21.33 H new ATOM 0 HB2 LYS A 4 -2.553 -22.290 3.158 1.00 62.22 H new ATOM 0 HB3 LYS A 4 -2.460 -21.000 4.341 1.00 62.22 H new ATOM 0 HG2 LYS A 4 -1.078 -23.539 5.069 1.00 15.21 H new ATOM 0 HG3 LYS A 4 -0.389 -22.644 3.729 1.00 15.21 H new ATOM 0 HD2 LYS A 4 -1.133 -21.027 6.126 1.00 52.25 H new ATOM 0 HD3 LYS A 4 0.195 -22.148 6.346 1.00 52.25 H new ATOM 0 HE2 LYS A 4 1.232 -20.149 5.617 1.00 24.21 H new ATOM 0 HE3 LYS A 4 1.207 -21.169 4.193 1.00 24.21 H new ATOM 0 HZ1 LYS A 4 0.498 -18.907 3.704 1.00 71.22 H new ATOM 0 HZ2 LYS A 4 -0.760 -20.010 3.409 1.00 71.22 H new ATOM 0 HZ3 LYS A 4 -0.787 -19.045 4.806 1.00 71.22 H new ATOM 89 N ASP A 5 -5.062 -20.866 4.874 1.00 22.30 N ATOM 90 CA ASP A 5 -6.304 -20.186 4.524 1.00 34.34 C ATOM 91 C ASP A 5 -6.021 -18.827 3.892 1.00 24.32 C ATOM 92 O ASP A 5 -5.110 -18.113 4.312 1.00 64.14 O ATOM 93 CB ASP A 5 -7.183 -20.014 5.764 1.00 71.14 C ATOM 94 CG ASP A 5 -8.248 -21.087 5.872 1.00 32.02 C ATOM 95 OD1 ASP A 5 -9.326 -20.917 5.264 1.00 73.33 O ATOM 96 OD2 ASP A 5 -8.005 -22.097 6.565 1.00 51.13 O ATOM 0 H ASP A 5 -4.372 -20.273 5.335 1.00 22.30 H new ATOM 0 HA ASP A 5 -6.833 -20.801 3.796 1.00 34.34 H new ATOM 0 HB2 ASP A 5 -6.557 -20.037 6.656 1.00 71.14 H new ATOM 0 HB3 ASP A 5 -7.660 -19.034 5.735 1.00 71.14 H new ATOM 101 N LYS A 6 -6.806 -18.475 2.880 1.00 34.44 N ATOM 102 CA LYS A 6 -6.642 -17.201 2.190 1.00 4.05 C ATOM 103 C LYS A 6 -6.814 -16.033 3.155 1.00 51.30 C ATOM 104 O LYS A 6 -6.155 -15.003 3.021 1.00 3.40 O ATOM 105 CB LYS A 6 -7.650 -17.084 1.045 1.00 31.22 C ATOM 106 CG LYS A 6 -9.098 -17.144 1.501 1.00 64.24 C ATOM 107 CD LYS A 6 -9.756 -15.776 1.448 1.00 4.31 C ATOM 108 CE LYS A 6 -10.449 -15.542 0.114 1.00 1.03 C ATOM 109 NZ LYS A 6 -10.465 -14.099 -0.256 1.00 73.45 N ATOM 0 H LYS A 6 -7.563 -19.055 2.519 1.00 34.44 H new ATOM 0 HA LYS A 6 -5.632 -17.165 1.781 1.00 4.05 H new ATOM 0 HB2 LYS A 6 -7.482 -16.144 0.519 1.00 31.22 H new ATOM 0 HB3 LYS A 6 -7.469 -17.886 0.330 1.00 31.22 H new ATOM 0 HG2 LYS A 6 -9.651 -17.839 0.869 1.00 64.24 H new ATOM 0 HG3 LYS A 6 -9.144 -17.532 2.519 1.00 64.24 H new ATOM 0 HD2 LYS A 6 -10.482 -15.689 2.257 1.00 4.31 H new ATOM 0 HD3 LYS A 6 -9.005 -15.003 1.609 1.00 4.31 H new ATOM 0 HE2 LYS A 6 -9.941 -16.111 -0.664 1.00 1.03 H new ATOM 0 HE3 LYS A 6 -11.472 -15.915 0.165 1.00 1.03 H new ATOM 0 HZ1 LYS A 6 -10.946 -13.980 -1.171 1.00 73.45 H new ATOM 0 HZ2 LYS A 6 -10.972 -13.559 0.474 1.00 73.45 H new ATOM 0 HZ3 LYS A 6 -9.489 -13.749 -0.330 1.00 73.45 H new ATOM 123 N TRP A 7 -7.703 -16.202 4.127 1.00 14.44 N ATOM 124 CA TRP A 7 -7.961 -15.160 5.116 1.00 34.40 C ATOM 125 C TRP A 7 -6.713 -14.876 5.945 1.00 31.43 C ATOM 126 O TRP A 7 -6.340 -13.721 6.145 1.00 72.02 O ATOM 127 CB TRP A 7 -9.114 -15.573 6.032 1.00 10.51 C ATOM 128 CG TRP A 7 -10.439 -15.624 5.333 1.00 24.25 C ATOM 129 CD1 TRP A 7 -11.298 -16.685 5.282 1.00 2.15 C ATOM 130 CD2 TRP A 7 -11.055 -14.571 4.584 1.00 2.11 C ATOM 131 NE1 TRP A 7 -12.410 -16.354 4.547 1.00 51.24 N ATOM 132 CE2 TRP A 7 -12.285 -15.063 4.108 1.00 13.22 C ATOM 133 CE3 TRP A 7 -10.687 -13.259 4.271 1.00 65.31 C ATOM 134 CZ2 TRP A 7 -13.148 -14.289 3.336 1.00 43.23 C ATOM 135 CZ3 TRP A 7 -11.542 -12.493 3.504 1.00 54.42 C ATOM 136 CH2 TRP A 7 -12.761 -13.008 3.044 1.00 13.42 C ATOM 0 H TRP A 7 -8.257 -17.049 4.252 1.00 14.44 H new ATOM 0 HA TRP A 7 -8.237 -14.249 4.585 1.00 34.40 H new ATOM 0 HB2 TRP A 7 -8.898 -16.553 6.457 1.00 10.51 H new ATOM 0 HB3 TRP A 7 -9.177 -14.871 6.864 1.00 10.51 H new ATOM 0 HD1 TRP A 7 -11.128 -17.643 5.751 1.00 2.15 H new ATOM 0 HE1 TRP A 7 -13.201 -16.970 4.359 1.00 51.24 H new ATOM 0 HE3 TRP A 7 -9.751 -12.852 4.623 1.00 65.31 H new ATOM 0 HZ2 TRP A 7 -14.088 -14.684 2.981 1.00 43.23 H new ATOM 0 HZ3 TRP A 7 -11.266 -11.479 3.254 1.00 54.42 H new ATOM 0 HH2 TRP A 7 -13.408 -12.383 2.447 1.00 13.42 H new ATOM 147 N ALA A 8 -6.073 -15.936 6.425 1.00 64.42 N ATOM 148 CA ALA A 8 -4.865 -15.801 7.230 1.00 12.53 C ATOM 149 C ALA A 8 -3.789 -15.024 6.479 1.00 22.30 C ATOM 150 O ALA A 8 -3.092 -14.191 7.059 1.00 60.23 O ATOM 151 CB ALA A 8 -4.344 -17.171 7.636 1.00 43.11 C ATOM 0 H ALA A 8 -6.371 -16.899 6.270 1.00 64.42 H new ATOM 0 HA ALA A 8 -5.119 -15.241 8.130 1.00 12.53 H new ATOM 0 HB1 ALA A 8 -3.442 -17.054 8.236 1.00 43.11 H new ATOM 0 HB2 ALA A 8 -5.104 -17.691 8.220 1.00 43.11 H new ATOM 0 HB3 ALA A 8 -4.113 -17.752 6.743 1.00 43.11 H new ATOM 157 N SER A 9 -3.658 -15.303 5.185 1.00 11.14 N ATOM 158 CA SER A 9 -2.663 -14.634 4.356 1.00 72.12 C ATOM 159 C SER A 9 -3.037 -13.172 4.132 1.00 62.02 C ATOM 160 O SER A 9 -2.171 -12.325 3.908 1.00 40.15 O ATOM 161 CB SER A 9 -2.525 -15.349 3.011 1.00 12.11 C ATOM 162 OG SER A 9 -1.195 -15.790 2.801 1.00 23.20 O ATOM 0 H SER A 9 -4.229 -15.988 4.689 1.00 11.14 H new ATOM 0 HA SER A 9 -1.707 -14.670 4.878 1.00 72.12 H new ATOM 0 HB2 SER A 9 -3.203 -16.201 2.978 1.00 12.11 H new ATOM 0 HB3 SER A 9 -2.819 -14.676 2.206 1.00 12.11 H new ATOM 0 HG SER A 9 -1.134 -16.245 1.935 1.00 23.20 H new ATOM 168 N LEU A 10 -4.332 -12.883 4.194 1.00 4.23 N ATOM 169 CA LEU A 10 -4.823 -11.524 3.998 1.00 2.42 C ATOM 170 C LEU A 10 -4.182 -10.564 4.996 1.00 61.43 C ATOM 171 O LEU A 10 -4.010 -9.379 4.710 1.00 64.45 O ATOM 172 CB LEU A 10 -6.345 -11.484 4.143 1.00 32.41 C ATOM 173 CG LEU A 10 -7.047 -10.272 3.530 1.00 4.42 C ATOM 174 CD1 LEU A 10 -8.524 -10.561 3.314 1.00 65.14 C ATOM 175 CD2 LEU A 10 -6.866 -9.047 4.417 1.00 73.23 C ATOM 0 H LEU A 10 -5.061 -13.572 4.379 1.00 4.23 H new ATOM 0 HA LEU A 10 -4.551 -11.208 2.991 1.00 2.42 H new ATOM 0 HB2 LEU A 10 -6.757 -12.385 3.689 1.00 32.41 H new ATOM 0 HB3 LEU A 10 -6.590 -11.522 5.205 1.00 32.41 H new ATOM 0 HG LEU A 10 -6.594 -10.066 2.560 1.00 4.42 H new ATOM 0 HD11 LEU A 10 -9.006 -9.686 2.877 1.00 65.14 H new ATOM 0 HD12 LEU A 10 -8.634 -11.410 2.640 1.00 65.14 H new ATOM 0 HD13 LEU A 10 -8.993 -10.794 4.270 1.00 65.14 H new ATOM 0 HD21 LEU A 10 -7.372 -8.193 3.966 1.00 73.23 H new ATOM 0 HD22 LEU A 10 -7.293 -9.244 5.400 1.00 73.23 H new ATOM 0 HD23 LEU A 10 -5.804 -8.826 4.520 1.00 73.23 H new ATOM 187 N TRP A 11 -3.829 -11.084 6.165 1.00 11.45 N ATOM 188 CA TRP A 11 -3.204 -10.273 7.205 1.00 70.41 C ATOM 189 C TRP A 11 -1.752 -9.965 6.856 1.00 74.20 C ATOM 190 O TRP A 11 -1.234 -8.904 7.201 1.00 65.53 O ATOM 191 CB TRP A 11 -3.276 -10.992 8.554 1.00 41.43 C ATOM 192 CG TRP A 11 -4.570 -11.717 8.772 1.00 44.05 C ATOM 193 CD1 TRP A 11 -4.734 -12.941 9.355 1.00 31.05 C ATOM 194 CD2 TRP A 11 -5.878 -11.264 8.407 1.00 31.25 C ATOM 195 NE1 TRP A 11 -6.067 -13.276 9.376 1.00 72.22 N ATOM 196 CE2 TRP A 11 -6.789 -12.264 8.801 1.00 62.05 C ATOM 197 CE3 TRP A 11 -6.369 -10.112 7.788 1.00 2.22 C ATOM 198 CZ2 TRP A 11 -8.161 -12.144 8.594 1.00 11.31 C ATOM 199 CZ3 TRP A 11 -7.730 -9.993 7.583 1.00 20.33 C ATOM 200 CH2 TRP A 11 -8.614 -11.004 7.986 1.00 43.20 C ATOM 0 H TRP A 11 -3.964 -12.063 6.418 1.00 11.45 H new ATOM 0 HA TRP A 11 -3.749 -9.332 7.274 1.00 70.41 H new ATOM 0 HB2 TRP A 11 -2.453 -11.703 8.623 1.00 41.43 H new ATOM 0 HB3 TRP A 11 -3.136 -10.264 9.353 1.00 41.43 H new ATOM 0 HD1 TRP A 11 -3.934 -13.555 9.742 1.00 31.05 H new ATOM 0 HE1 TRP A 11 -6.455 -14.138 9.758 1.00 72.22 H new ATOM 0 HE3 TRP A 11 -5.696 -9.328 7.475 1.00 2.22 H new ATOM 0 HZ2 TRP A 11 -8.843 -12.922 8.902 1.00 11.31 H new ATOM 0 HZ3 TRP A 11 -8.120 -9.107 7.104 1.00 20.33 H new ATOM 0 HH2 TRP A 11 -9.673 -10.881 7.813 1.00 43.20 H new ATOM 211 N ASN A 12 -1.102 -10.900 6.170 1.00 51.15 N ATOM 212 CA ASN A 12 0.291 -10.727 5.774 1.00 34.13 C ATOM 213 C ASN A 12 0.392 -9.972 4.452 1.00 60.42 C ATOM 214 O ASN A 12 1.411 -9.349 4.158 1.00 52.32 O ATOM 215 CB ASN A 12 0.981 -12.087 5.651 1.00 34.24 C ATOM 216 CG ASN A 12 1.295 -12.700 7.002 1.00 31.34 C ATOM 217 OD1 ASN A 12 2.460 -12.839 7.377 1.00 31.22 O ATOM 218 ND2 ASN A 12 0.255 -13.070 7.741 1.00 44.31 N ATOM 0 H ASN A 12 -1.517 -11.784 5.877 1.00 51.15 H new ATOM 0 HA ASN A 12 0.791 -10.141 6.545 1.00 34.13 H new ATOM 0 HB2 ASN A 12 0.342 -12.766 5.087 1.00 34.24 H new ATOM 0 HB3 ASN A 12 1.904 -11.973 5.083 1.00 34.24 H new ATOM 0 HD21 ASN A 12 0.405 -13.488 8.659 1.00 44.31 H new ATOM 0 HD22 ASN A 12 -0.693 -12.936 7.390 1.00 44.31 H new ATOM 225 N TRP A 13 -0.673 -10.034 3.660 1.00 40.33 N ATOM 226 CA TRP A 13 -0.705 -9.355 2.369 1.00 1.34 C ATOM 227 C TRP A 13 -1.131 -7.900 2.529 1.00 11.31 C ATOM 228 O TRP A 13 -0.411 -6.984 2.131 1.00 43.10 O ATOM 229 CB TRP A 13 -1.657 -10.076 1.414 1.00 52.22 C ATOM 230 CG TRP A 13 -1.908 -9.321 0.144 1.00 75.14 C ATOM 231 CD1 TRP A 13 -0.975 -8.908 -0.763 1.00 32.43 C ATOM 232 CD2 TRP A 13 -3.177 -8.888 -0.359 1.00 35.54 C ATOM 233 NE1 TRP A 13 -1.587 -8.244 -1.798 1.00 63.23 N ATOM 234 CE2 TRP A 13 -2.938 -8.220 -1.575 1.00 10.10 C ATOM 235 CE3 TRP A 13 -4.493 -9.002 0.099 1.00 23.12 C ATOM 236 CZ2 TRP A 13 -3.965 -7.668 -2.335 1.00 55.10 C ATOM 237 CZ3 TRP A 13 -5.511 -8.453 -0.657 1.00 32.45 C ATOM 238 CH2 TRP A 13 -5.244 -7.794 -1.863 1.00 65.35 C ATOM 0 H TRP A 13 -1.525 -10.547 3.889 1.00 40.33 H new ATOM 0 HA TRP A 13 0.302 -9.375 1.951 1.00 1.34 H new ATOM 0 HB2 TRP A 13 -1.244 -11.055 1.171 1.00 52.22 H new ATOM 0 HB3 TRP A 13 -2.607 -10.248 1.920 1.00 52.22 H new ATOM 0 HD1 TRP A 13 0.088 -9.078 -0.679 1.00 32.43 H new ATOM 0 HE1 TRP A 13 -1.112 -7.835 -2.603 1.00 63.23 H new ATOM 0 HE3 TRP A 13 -4.710 -9.510 1.027 1.00 23.12 H new ATOM 0 HZ2 TRP A 13 -3.760 -7.158 -3.265 1.00 55.10 H new ATOM 0 HZ3 TRP A 13 -6.531 -8.534 -0.311 1.00 32.45 H new ATOM 0 HH2 TRP A 13 -6.062 -7.377 -2.432 1.00 65.35 H new ATOM 249 N PHE A 14 -2.306 -7.693 3.115 1.00 64.21 N ATOM 250 CA PHE A 14 -2.828 -6.348 3.327 1.00 21.14 C ATOM 251 C PHE A 14 -1.859 -5.513 4.160 1.00 71.21 C ATOM 252 O PHE A 14 -1.814 -4.289 4.038 1.00 42.13 O ATOM 253 CB PHE A 14 -4.191 -6.410 4.020 1.00 21.35 C ATOM 254 CG PHE A 14 -4.785 -5.059 4.296 1.00 61.04 C ATOM 255 CD1 PHE A 14 -5.521 -4.400 3.324 1.00 14.15 C ATOM 256 CD2 PHE A 14 -4.607 -4.448 5.526 1.00 15.54 C ATOM 257 CE1 PHE A 14 -6.071 -3.157 3.575 1.00 3.34 C ATOM 258 CE2 PHE A 14 -5.155 -3.204 5.783 1.00 2.12 C ATOM 259 CZ PHE A 14 -5.886 -2.557 4.806 1.00 23.40 C ATOM 0 H PHE A 14 -2.914 -8.439 3.451 1.00 64.21 H new ATOM 0 HA PHE A 14 -2.945 -5.873 2.353 1.00 21.14 H new ATOM 0 HB2 PHE A 14 -4.880 -6.981 3.398 1.00 21.35 H new ATOM 0 HB3 PHE A 14 -4.087 -6.951 4.960 1.00 21.35 H new ATOM 0 HD1 PHE A 14 -5.666 -4.863 2.359 1.00 14.15 H new ATOM 0 HD2 PHE A 14 -4.034 -4.948 6.293 1.00 15.54 H new ATOM 0 HE1 PHE A 14 -6.645 -2.655 2.810 1.00 3.34 H new ATOM 0 HE2 PHE A 14 -5.011 -2.739 6.747 1.00 2.12 H new ATOM 0 HZ PHE A 14 -6.312 -1.584 5.004 1.00 23.40 H new ATOM 269 N ASP A 15 -1.086 -6.185 5.007 1.00 42.32 N ATOM 270 CA ASP A 15 -0.117 -5.506 5.859 1.00 34.14 C ATOM 271 C ASP A 15 0.912 -4.755 5.022 1.00 11.22 C ATOM 272 O ASP A 15 1.389 -3.690 5.416 1.00 3.15 O ATOM 273 CB ASP A 15 0.586 -6.514 6.770 1.00 33.05 C ATOM 274 CG ASP A 15 1.757 -5.903 7.515 1.00 61.14 C ATOM 275 OD1 ASP A 15 1.699 -4.694 7.822 1.00 14.02 O ATOM 276 OD2 ASP A 15 2.731 -6.634 7.790 1.00 5.11 O ATOM 0 H ASP A 15 -1.112 -7.198 5.121 1.00 42.32 H new ATOM 0 HA ASP A 15 -0.654 -4.784 6.474 1.00 34.14 H new ATOM 0 HB2 ASP A 15 -0.131 -6.911 7.489 1.00 33.05 H new ATOM 0 HB3 ASP A 15 0.938 -7.355 6.173 1.00 33.05 H new ATOM 281 N ILE A 16 1.250 -5.315 3.866 1.00 23.50 N ATOM 282 CA ILE A 16 2.223 -4.698 2.973 1.00 52.42 C ATOM 283 C ILE A 16 1.589 -3.572 2.164 1.00 74.45 C ATOM 284 O ILE A 16 2.272 -2.648 1.721 1.00 23.20 O ATOM 285 CB ILE A 16 2.834 -5.729 2.007 1.00 61.12 C ATOM 286 CG1 ILE A 16 3.491 -6.868 2.790 1.00 53.13 C ATOM 287 CG2 ILE A 16 3.845 -5.059 1.088 1.00 24.40 C ATOM 288 CD1 ILE A 16 3.818 -8.075 1.941 1.00 74.54 C ATOM 0 H ILE A 16 0.864 -6.196 3.525 1.00 23.50 H new ATOM 0 HA ILE A 16 3.014 -4.289 3.602 1.00 52.42 H new ATOM 0 HB ILE A 16 2.036 -6.148 1.394 1.00 61.12 H new ATOM 0 HG12 ILE A 16 4.407 -6.500 3.251 1.00 53.13 H new ATOM 0 HG13 ILE A 16 2.827 -7.172 3.599 1.00 53.13 H new ATOM 0 HG21 ILE A 16 4.269 -5.801 0.411 1.00 24.40 H new ATOM 0 HG22 ILE A 16 3.350 -4.280 0.509 1.00 24.40 H new ATOM 0 HG23 ILE A 16 4.642 -4.616 1.685 1.00 24.40 H new ATOM 0 HD11 ILE A 16 4.281 -8.842 2.562 1.00 74.54 H new ATOM 0 HD12 ILE A 16 2.902 -8.469 1.500 1.00 74.54 H new ATOM 0 HD13 ILE A 16 4.507 -7.786 1.147 1.00 74.54 H new ATOM 300 N THR A 17 0.275 -3.654 1.973 1.00 61.52 N ATOM 301 CA THR A 17 -0.453 -2.643 1.217 1.00 4.31 C ATOM 302 C THR A 17 -0.851 -1.472 2.108 1.00 54.24 C ATOM 303 O THR A 17 -1.181 -0.392 1.619 1.00 1.22 O ATOM 304 CB THR A 17 -1.718 -3.232 0.565 1.00 12.15 C ATOM 305 OG1 THR A 17 -2.630 -3.675 1.577 1.00 12.22 O ATOM 306 CG2 THR A 17 -1.365 -4.394 -0.350 1.00 31.32 C ATOM 0 H THR A 17 -0.306 -4.411 2.332 1.00 61.52 H new ATOM 0 HA THR A 17 0.218 -2.289 0.434 1.00 4.31 H new ATOM 0 HB THR A 17 -2.189 -2.451 -0.032 1.00 12.15 H new ATOM 0 HG1 THR A 17 -2.160 -3.743 2.434 1.00 12.22 H new ATOM 0 HG21 THR A 17 -2.275 -4.793 -0.799 1.00 31.32 H new ATOM 0 HG22 THR A 17 -0.695 -4.047 -1.136 1.00 31.32 H new ATOM 0 HG23 THR A 17 -0.872 -5.176 0.228 1.00 31.32 H new ATOM 314 N ASN A 18 -0.818 -1.693 3.418 1.00 52.14 N ATOM 315 CA ASN A 18 -1.176 -0.654 4.377 1.00 35.31 C ATOM 316 C ASN A 18 -0.405 0.632 4.099 1.00 33.33 C ATOM 317 O ASN A 18 -0.997 1.693 3.907 1.00 13.31 O ATOM 318 CB ASN A 18 -0.899 -1.131 5.804 1.00 5.13 C ATOM 319 CG ASN A 18 -1.761 -0.422 6.830 1.00 51.22 C ATOM 320 OD1 ASN A 18 -1.281 0.427 7.581 1.00 11.11 O ATOM 321 ND2 ASN A 18 -3.042 -0.768 6.865 1.00 54.30 N ATOM 0 H ASN A 18 -0.547 -2.581 3.840 1.00 52.14 H new ATOM 0 HA ASN A 18 -2.241 -0.447 4.271 1.00 35.31 H new ATOM 0 HB2 ASN A 18 -1.075 -2.205 5.866 1.00 5.13 H new ATOM 0 HB3 ASN A 18 0.152 -0.967 6.041 1.00 5.13 H new ATOM 0 HD21 ASN A 18 -3.672 -0.325 7.534 1.00 54.30 H new ATOM 0 HD22 ASN A 18 -3.396 -1.477 6.223 1.00 54.30 H new ATOM 328 N TRP A 19 0.919 0.529 4.080 1.00 35.11 N ATOM 329 CA TRP A 19 1.772 1.684 3.826 1.00 54.23 C ATOM 330 C TRP A 19 1.902 1.945 2.329 1.00 54.30 C ATOM 331 O TRP A 19 2.081 3.087 1.902 1.00 74.23 O ATOM 332 CB TRP A 19 3.156 1.468 4.439 1.00 35.33 C ATOM 333 CG TRP A 19 4.037 0.577 3.618 1.00 25.23 C ATOM 334 CD1 TRP A 19 3.777 -0.709 3.237 1.00 32.14 C ATOM 335 CD2 TRP A 19 5.322 0.905 3.078 1.00 61.23 C ATOM 336 NE1 TRP A 19 4.822 -1.200 2.494 1.00 41.33 N ATOM 337 CE2 TRP A 19 5.782 -0.229 2.379 1.00 31.54 C ATOM 338 CE3 TRP A 19 6.127 2.045 3.113 1.00 41.44 C ATOM 339 CZ2 TRP A 19 7.010 -0.253 1.726 1.00 25.23 C ATOM 340 CZ3 TRP A 19 7.347 2.021 2.463 1.00 2.32 C ATOM 341 CH2 TRP A 19 7.779 0.879 1.777 1.00 22.22 C ATOM 0 H TRP A 19 1.425 -0.343 4.237 1.00 35.11 H new ATOM 0 HA TRP A 19 1.309 2.555 4.290 1.00 54.23 H new ATOM 0 HB2 TRP A 19 3.645 2.434 4.564 1.00 35.33 H new ATOM 0 HB3 TRP A 19 3.042 1.037 5.434 1.00 35.33 H new ATOM 0 HD1 TRP A 19 2.881 -1.259 3.484 1.00 32.14 H new ATOM 0 HE1 TRP A 19 4.875 -2.136 2.093 1.00 41.33 H new ATOM 0 HE3 TRP A 19 5.802 2.931 3.639 1.00 41.44 H new ATOM 0 HZ2 TRP A 19 7.345 -1.133 1.197 1.00 25.23 H new ATOM 0 HZ3 TRP A 19 7.977 2.898 2.485 1.00 2.32 H new ATOM 0 HH2 TRP A 19 8.737 0.891 1.279 1.00 22.22 H new ATOM 352 N LEU A 20 1.809 0.883 1.537 1.00 3.21 N ATOM 353 CA LEU A 20 1.916 0.998 0.087 1.00 51.10 C ATOM 354 C LEU A 20 0.879 1.975 -0.459 1.00 64.33 C ATOM 355 O LEU A 20 1.061 2.553 -1.531 1.00 1.41 O ATOM 356 CB LEU A 20 1.737 -0.372 -0.568 1.00 60.22 C ATOM 357 CG LEU A 20 2.228 -0.496 -2.011 1.00 51.43 C ATOM 358 CD1 LEU A 20 3.708 -0.161 -2.102 1.00 63.31 C ATOM 359 CD2 LEU A 20 1.962 -1.895 -2.547 1.00 52.12 C ATOM 0 H LEU A 20 1.660 -0.068 1.875 1.00 3.21 H new ATOM 0 HA LEU A 20 2.909 1.380 -0.150 1.00 51.10 H new ATOM 0 HB2 LEU A 20 2.260 -1.113 0.037 1.00 60.22 H new ATOM 0 HB3 LEU A 20 0.678 -0.629 -0.542 1.00 60.22 H new ATOM 0 HG LEU A 20 1.677 0.217 -2.624 1.00 51.43 H new ATOM 0 HD11 LEU A 20 4.039 -0.255 -3.136 1.00 63.31 H new ATOM 0 HD12 LEU A 20 3.871 0.861 -1.760 1.00 63.31 H new ATOM 0 HD13 LEU A 20 4.276 -0.849 -1.475 1.00 63.31 H new ATOM 0 HD21 LEU A 20 2.318 -1.965 -3.575 1.00 52.12 H new ATOM 0 HD22 LEU A 20 2.486 -2.626 -1.931 1.00 52.12 H new ATOM 0 HD23 LEU A 20 0.891 -2.098 -2.519 1.00 52.12 H new ATOM 371 N TRP A 21 -0.207 2.153 0.284 1.00 42.21 N ATOM 372 CA TRP A 21 -1.272 3.061 -0.125 1.00 11.55 C ATOM 373 C TRP A 21 -0.747 4.485 -0.272 1.00 4.33 C ATOM 374 O TRP A 21 -1.127 5.205 -1.195 1.00 60.15 O ATOM 375 CB TRP A 21 -2.416 3.029 0.890 1.00 62.05 C ATOM 376 CG TRP A 21 -3.596 3.859 0.481 1.00 32.35 C ATOM 377 CD1 TRP A 21 -4.765 3.409 -0.063 1.00 13.12 C ATOM 378 CD2 TRP A 21 -3.719 5.281 0.585 1.00 40.51 C ATOM 379 NE1 TRP A 21 -5.608 4.467 -0.305 1.00 5.13 N ATOM 380 CE2 TRP A 21 -4.991 5.626 0.084 1.00 45.21 C ATOM 381 CE3 TRP A 21 -2.882 6.297 1.052 1.00 25.21 C ATOM 382 CZ2 TRP A 21 -5.439 6.944 0.039 1.00 22.30 C ATOM 383 CZ3 TRP A 21 -3.328 7.604 1.006 1.00 74.01 C ATOM 384 CH2 TRP A 21 -4.598 7.918 0.503 1.00 34.42 C ATOM 0 H TRP A 21 -0.373 1.681 1.173 1.00 42.21 H new ATOM 0 HA TRP A 21 -1.646 2.729 -1.094 1.00 11.55 H new ATOM 0 HB2 TRP A 21 -2.738 1.997 1.032 1.00 62.05 H new ATOM 0 HB3 TRP A 21 -2.048 3.383 1.853 1.00 62.05 H new ATOM 0 HD1 TRP A 21 -4.993 2.374 -0.272 1.00 13.12 H new ATOM 0 HE1 TRP A 21 -6.542 4.400 -0.709 1.00 5.13 H new ATOM 0 HE3 TRP A 21 -1.902 6.065 1.443 1.00 25.21 H new ATOM 0 HZ2 TRP A 21 -6.417 7.189 -0.349 1.00 22.30 H new ATOM 0 HZ3 TRP A 21 -2.687 8.397 1.364 1.00 74.01 H new ATOM 0 HH2 TRP A 21 -4.919 8.949 0.481 1.00 34.42 H new ATOM 395 N TYR A 22 0.128 4.886 0.645 1.00 53.44 N ATOM 396 CA TYR A 22 0.703 6.226 0.618 1.00 21.32 C ATOM 397 C TYR A 22 1.642 6.392 -0.573 1.00 11.11 C ATOM 398 O TYR A 22 1.684 7.451 -1.201 1.00 74.51 O ATOM 399 CB TYR A 22 1.457 6.506 1.919 1.00 1.04 C ATOM 400 CG TYR A 22 1.758 7.971 2.141 1.00 60.11 C ATOM 401 CD1 TYR A 22 0.794 8.942 1.901 1.00 11.45 C ATOM 402 CD2 TYR A 22 3.007 8.384 2.589 1.00 31.13 C ATOM 403 CE1 TYR A 22 1.064 10.282 2.103 1.00 40.22 C ATOM 404 CE2 TYR A 22 3.285 9.721 2.794 1.00 3.14 C ATOM 405 CZ TYR A 22 2.312 10.667 2.549 1.00 34.45 C ATOM 406 OH TYR A 22 2.586 11.999 2.751 1.00 53.25 O ATOM 0 H TYR A 22 0.454 4.302 1.415 1.00 53.44 H new ATOM 0 HA TYR A 22 -0.113 6.942 0.517 1.00 21.32 H new ATOM 0 HB2 TYR A 22 0.869 6.133 2.758 1.00 1.04 H new ATOM 0 HB3 TYR A 22 2.393 5.948 1.914 1.00 1.04 H new ATOM 0 HD1 TYR A 22 -0.183 8.644 1.551 1.00 11.45 H new ATOM 0 HD2 TYR A 22 3.773 7.647 2.780 1.00 31.13 H new ATOM 0 HE1 TYR A 22 0.303 11.024 1.913 1.00 40.22 H new ATOM 0 HE2 TYR A 22 4.260 10.025 3.145 1.00 3.14 H new ATOM 0 HH TYR A 22 3.508 12.099 3.067 1.00 53.25 H new ATOM 416 N ILE A 23 2.392 5.338 -0.878 1.00 45.40 N ATOM 417 CA ILE A 23 3.330 5.366 -1.993 1.00 74.34 C ATOM 418 C ILE A 23 2.648 5.844 -3.271 1.00 70.03 C ATOM 419 O ILE A 23 3.124 6.767 -3.934 1.00 55.42 O ATOM 420 CB ILE A 23 3.948 3.978 -2.244 1.00 0.23 C ATOM 421 CG1 ILE A 23 5.087 3.718 -1.256 1.00 74.41 C ATOM 422 CG2 ILE A 23 4.447 3.871 -3.677 1.00 23.24 C ATOM 423 CD1 ILE A 23 4.628 3.611 0.181 1.00 70.40 C ATOM 0 H ILE A 23 2.368 4.455 -0.369 1.00 45.40 H new ATOM 0 HA ILE A 23 4.122 6.064 -1.722 1.00 74.34 H new ATOM 0 HB ILE A 23 3.179 3.221 -2.091 1.00 0.23 H new ATOM 0 HG12 ILE A 23 5.596 2.796 -1.536 1.00 74.41 H new ATOM 0 HG13 ILE A 23 5.818 4.523 -1.337 1.00 74.41 H new ATOM 0 HG21 ILE A 23 4.881 2.884 -3.838 1.00 23.24 H new ATOM 0 HG22 ILE A 23 3.614 4.018 -4.364 1.00 23.24 H new ATOM 0 HG23 ILE A 23 5.204 4.634 -3.857 1.00 23.24 H new ATOM 0 HD11 ILE A 23 5.488 3.426 0.825 1.00 70.40 H new ATOM 0 HD12 ILE A 23 4.145 4.542 0.479 1.00 70.40 H new ATOM 0 HD13 ILE A 23 3.920 2.788 0.276 1.00 70.40 H new ATOM 435 N LYS A 24 1.530 5.211 -3.612 1.00 42.20 N ATOM 436 CA LYS A 24 0.781 5.573 -4.809 1.00 15.13 C ATOM 437 C LYS A 24 0.457 7.064 -4.818 1.00 71.53 C ATOM 438 O LYS A 24 0.387 7.687 -5.879 1.00 14.32 O ATOM 439 CB LYS A 24 -0.513 4.759 -4.891 1.00 44.51 C ATOM 440 CG LYS A 24 -0.610 3.895 -6.135 1.00 52.05 C ATOM 441 CD LYS A 24 0.409 2.769 -6.114 1.00 3.42 C ATOM 442 CE LYS A 24 -0.009 1.656 -5.165 1.00 61.13 C ATOM 443 NZ LYS A 24 -0.766 0.583 -5.867 1.00 42.24 N ATOM 0 H LYS A 24 1.123 4.445 -3.076 1.00 42.20 H new ATOM 0 HA LYS A 24 1.401 5.348 -5.677 1.00 15.13 H new ATOM 0 HB2 LYS A 24 -0.588 4.122 -4.010 1.00 44.51 H new ATOM 0 HB3 LYS A 24 -1.363 5.441 -4.865 1.00 44.51 H new ATOM 0 HG2 LYS A 24 -1.614 3.477 -6.211 1.00 52.05 H new ATOM 0 HG3 LYS A 24 -0.454 4.512 -7.020 1.00 52.05 H new ATOM 0 HD2 LYS A 24 0.528 2.366 -7.120 1.00 3.42 H new ATOM 0 HD3 LYS A 24 1.380 3.161 -5.811 1.00 3.42 H new ATOM 0 HE2 LYS A 24 0.876 1.228 -4.695 1.00 61.13 H new ATOM 0 HE3 LYS A 24 -0.624 2.071 -4.367 1.00 61.13 H new ATOM 0 HZ1 LYS A 24 -1.033 -0.156 -5.186 1.00 42.24 H new ATOM 0 HZ2 LYS A 24 -1.624 0.986 -6.294 1.00 42.24 H new ATOM 0 HZ3 LYS A 24 -0.171 0.169 -6.612 1.00 42.24 H new ATOM 457 N LEU A 25 0.263 7.630 -3.633 1.00 12.34 N ATOM 458 CA LEU A 25 -0.052 9.049 -3.505 1.00 52.12 C ATOM 459 C LEU A 25 1.197 9.903 -3.701 1.00 11.33 C ATOM 460 O LEU A 25 1.116 11.045 -4.154 1.00 30.25 O ATOM 461 CB LEU A 25 -0.669 9.333 -2.134 1.00 44.24 C ATOM 462 CG LEU A 25 -2.196 9.308 -2.067 1.00 52.31 C ATOM 463 CD1 LEU A 25 -2.784 10.466 -2.860 1.00 4.54 C ATOM 464 CD2 LEU A 25 -2.731 7.981 -2.583 1.00 73.40 C ATOM 0 H LEU A 25 0.318 7.129 -2.746 1.00 12.34 H new ATOM 0 HA LEU A 25 -0.772 9.308 -4.281 1.00 52.12 H new ATOM 0 HB2 LEU A 25 -0.282 8.601 -1.425 1.00 44.24 H new ATOM 0 HB3 LEU A 25 -0.327 10.312 -1.800 1.00 44.24 H new ATOM 0 HG LEU A 25 -2.496 9.418 -1.025 1.00 52.31 H new ATOM 0 HD11 LEU A 25 -3.872 10.432 -2.801 1.00 4.54 H new ATOM 0 HD12 LEU A 25 -2.427 11.409 -2.446 1.00 4.54 H new ATOM 0 HD13 LEU A 25 -2.475 10.388 -3.902 1.00 4.54 H new ATOM 0 HD21 LEU A 25 -3.820 7.981 -2.528 1.00 73.40 H new ATOM 0 HD22 LEU A 25 -2.420 7.841 -3.618 1.00 73.40 H new ATOM 0 HD23 LEU A 25 -2.337 7.168 -1.973 1.00 73.40 H new ATOM 476 N PHE A 26 2.352 9.341 -3.357 1.00 14.43 N ATOM 477 CA PHE A 26 3.618 10.051 -3.495 1.00 54.03 C ATOM 478 C PHE A 26 4.016 10.171 -4.963 1.00 73.22 C ATOM 479 O PHE A 26 4.633 11.155 -5.372 1.00 54.22 O ATOM 480 CB PHE A 26 4.718 9.331 -2.713 1.00 44.15 C ATOM 481 CG PHE A 26 6.097 9.856 -2.999 1.00 21.53 C ATOM 482 CD1 PHE A 26 6.340 11.218 -3.033 1.00 45.42 C ATOM 483 CD2 PHE A 26 7.149 8.985 -3.232 1.00 73.21 C ATOM 484 CE1 PHE A 26 7.608 11.704 -3.295 1.00 61.14 C ATOM 485 CE2 PHE A 26 8.419 9.464 -3.495 1.00 31.54 C ATOM 486 CZ PHE A 26 8.648 10.825 -3.526 1.00 3.11 C ATOM 0 H PHE A 26 2.437 8.397 -2.981 1.00 14.43 H new ATOM 0 HA PHE A 26 3.491 11.054 -3.088 1.00 54.03 H new ATOM 0 HB2 PHE A 26 4.516 9.425 -1.646 1.00 44.15 H new ATOM 0 HB3 PHE A 26 4.686 8.268 -2.951 1.00 44.15 H new ATOM 0 HD1 PHE A 26 5.530 11.909 -2.853 1.00 45.42 H new ATOM 0 HD2 PHE A 26 6.975 7.919 -3.208 1.00 73.21 H new ATOM 0 HE1 PHE A 26 7.785 12.769 -3.319 1.00 61.14 H new ATOM 0 HE2 PHE A 26 9.230 8.775 -3.676 1.00 31.54 H new ATOM 0 HZ PHE A 26 9.639 11.202 -3.731 1.00 3.11 H new ATOM 496 N ILE A 27 3.659 9.162 -5.752 1.00 15.25 N ATOM 497 CA ILE A 27 3.978 9.155 -7.174 1.00 24.22 C ATOM 498 C ILE A 27 3.296 10.312 -7.897 1.00 31.32 C ATOM 499 O ILE A 27 3.803 10.816 -8.897 1.00 62.23 O ATOM 500 CB ILE A 27 3.558 7.830 -7.837 1.00 72.22 C ATOM 501 CG1 ILE A 27 4.201 6.645 -7.114 1.00 4.34 C ATOM 502 CG2 ILE A 27 3.943 7.830 -9.309 1.00 70.12 C ATOM 503 CD1 ILE A 27 3.710 5.300 -7.601 1.00 53.25 C ATOM 0 H ILE A 27 3.149 8.339 -5.430 1.00 15.25 H new ATOM 0 HA ILE A 27 5.059 9.267 -7.256 1.00 24.22 H new ATOM 0 HB ILE A 27 2.475 7.732 -7.763 1.00 72.22 H new ATOM 0 HG12 ILE A 27 5.282 6.696 -7.242 1.00 4.34 H new ATOM 0 HG13 ILE A 27 4.002 6.730 -6.046 1.00 4.34 H new ATOM 0 HG21 ILE A 27 3.640 6.887 -9.764 1.00 70.12 H new ATOM 0 HG22 ILE A 27 3.443 8.655 -9.816 1.00 70.12 H new ATOM 0 HG23 ILE A 27 5.023 7.948 -9.403 1.00 70.12 H new ATOM 0 HD11 ILE A 27 4.209 4.507 -7.044 1.00 53.25 H new ATOM 0 HD12 ILE A 27 2.633 5.229 -7.448 1.00 53.25 H new ATOM 0 HD13 ILE A 27 3.934 5.194 -8.662 1.00 53.25 H new ATOM 515 N MET A 28 2.144 10.728 -7.380 1.00 60.11 N ATOM 516 CA MET A 28 1.395 11.828 -7.976 1.00 35.32 C ATOM 517 C MET A 28 1.886 13.170 -7.445 1.00 14.33 C ATOM 518 O MET A 28 2.241 14.061 -8.217 1.00 22.22 O ATOM 519 CB MET A 28 -0.100 11.668 -7.688 1.00 74.12 C ATOM 520 CG MET A 28 -0.676 10.348 -8.177 1.00 44.22 C ATOM 521 SD MET A 28 -2.459 10.420 -8.431 1.00 61.43 S ATOM 522 CE MET A 28 -3.043 10.407 -6.739 1.00 33.44 C ATOM 0 H MET A 28 1.710 10.321 -6.552 1.00 60.11 H new ATOM 0 HA MET A 28 1.556 11.804 -9.054 1.00 35.32 H new ATOM 0 HB2 MET A 28 -0.266 11.751 -6.614 1.00 74.12 H new ATOM 0 HB3 MET A 28 -0.642 12.488 -8.159 1.00 74.12 H new ATOM 0 HG2 MET A 28 -0.191 10.069 -9.112 1.00 44.22 H new ATOM 0 HG3 MET A 28 -0.447 9.566 -7.453 1.00 44.22 H new ATOM 0 HE1 MET A 28 -4.132 10.448 -6.730 1.00 33.44 H new ATOM 0 HE2 MET A 28 -2.710 9.494 -6.246 1.00 33.44 H new ATOM 0 HE3 MET A 28 -2.643 11.272 -6.209 1.00 33.44 H new ATOM 532 N ILE A 29 1.901 13.309 -6.123 1.00 50.44 N ATOM 533 CA ILE A 29 2.349 14.543 -5.490 1.00 4.11 C ATOM 534 C ILE A 29 3.716 14.966 -6.017 1.00 44.34 C ATOM 535 O ILE A 29 3.948 16.141 -6.303 1.00 13.33 O ATOM 536 CB ILE A 29 2.424 14.396 -3.959 1.00 2.21 C ATOM 537 CG1 ILE A 29 1.050 14.038 -3.391 1.00 32.32 C ATOM 538 CG2 ILE A 29 2.946 15.679 -3.329 1.00 23.42 C ATOM 539 CD1 ILE A 29 1.114 13.154 -2.165 1.00 22.12 C ATOM 0 H ILE A 29 1.608 12.582 -5.470 1.00 50.44 H new ATOM 0 HA ILE A 29 1.614 15.309 -5.737 1.00 4.11 H new ATOM 0 HB ILE A 29 3.116 13.589 -3.720 1.00 2.21 H new ATOM 0 HG12 ILE A 29 0.519 14.956 -3.139 1.00 32.32 H new ATOM 0 HG13 ILE A 29 0.467 13.534 -4.162 1.00 32.32 H new ATOM 0 HG21 ILE A 29 2.993 15.560 -2.247 1.00 23.42 H new ATOM 0 HG22 ILE A 29 3.943 15.894 -3.714 1.00 23.42 H new ATOM 0 HG23 ILE A 29 2.276 16.503 -3.574 1.00 23.42 H new ATOM 0 HD11 ILE A 29 0.103 12.941 -1.817 1.00 22.12 H new ATOM 0 HD12 ILE A 29 1.616 12.220 -2.416 1.00 22.12 H new ATOM 0 HD13 ILE A 29 1.669 13.664 -1.377 1.00 22.12 H new ATOM 551 N VAL A 30 4.620 13.999 -6.144 1.00 51.14 N ATOM 552 CA VAL A 30 5.964 14.270 -6.640 1.00 61.45 C ATOM 553 C VAL A 30 5.928 14.793 -8.072 1.00 34.30 C ATOM 554 O VAL A 30 6.795 15.559 -8.486 1.00 43.25 O ATOM 555 CB VAL A 30 6.846 13.008 -6.589 1.00 1.30 C ATOM 556 CG1 VAL A 30 6.346 11.967 -7.578 1.00 72.10 C ATOM 557 CG2 VAL A 30 8.299 13.363 -6.864 1.00 42.32 C ATOM 0 H VAL A 30 4.446 13.022 -5.910 1.00 51.14 H new ATOM 0 HA VAL A 30 6.393 15.032 -5.989 1.00 61.45 H new ATOM 0 HB VAL A 30 6.783 12.582 -5.588 1.00 1.30 H new ATOM 0 HG11 VAL A 30 6.981 11.083 -7.528 1.00 72.10 H new ATOM 0 HG12 VAL A 30 5.321 11.692 -7.330 1.00 72.10 H new ATOM 0 HG13 VAL A 30 6.377 12.379 -8.587 1.00 72.10 H new ATOM 0 HG21 VAL A 30 8.908 12.460 -6.824 1.00 42.32 H new ATOM 0 HG22 VAL A 30 8.383 13.814 -7.853 1.00 42.32 H new ATOM 0 HG23 VAL A 30 8.649 14.070 -6.112 1.00 42.32 H new ATOM 567 N GLY A 31 4.915 14.373 -8.824 1.00 34.13 N ATOM 568 CA GLY A 31 4.782 14.810 -10.201 1.00 70.13 C ATOM 569 C GLY A 31 4.389 16.269 -10.312 1.00 43.21 C ATOM 570 O GLY A 31 4.634 16.911 -11.334 1.00 75.44 O ATOM 0 H GLY A 31 4.184 13.738 -8.504 1.00 34.13 H new ATOM 0 HA2 GLY A 31 5.726 14.651 -10.722 1.00 70.13 H new ATOM 0 HA3 GLY A 31 4.034 14.196 -10.703 1.00 70.13 H new ATOM 574 N LYS A 32 3.777 16.797 -9.258 1.00 1.54 N ATOM 575 CA LYS A 32 3.348 18.191 -9.240 1.00 62.40 C ATOM 576 C LYS A 32 4.511 19.122 -9.567 1.00 11.24 C ATOM 577 O LYS A 32 4.446 19.905 -10.514 1.00 63.54 O ATOM 578 CB LYS A 32 2.763 18.548 -7.871 1.00 1.40 C ATOM 579 CG LYS A 32 1.642 17.625 -7.429 1.00 32.53 C ATOM 580 CD LYS A 32 0.310 18.353 -7.370 1.00 72.21 C ATOM 581 CE LYS A 32 -0.040 18.762 -5.948 1.00 3.32 C ATOM 582 NZ LYS A 32 -0.410 17.590 -5.108 1.00 61.30 N ATOM 0 H LYS A 32 3.567 16.280 -8.404 1.00 1.54 H new ATOM 0 HA LYS A 32 2.579 18.319 -10.001 1.00 62.40 H new ATOM 0 HB2 LYS A 32 3.559 18.521 -7.127 1.00 1.40 H new ATOM 0 HB3 LYS A 32 2.389 19.571 -7.901 1.00 1.40 H new ATOM 0 HG2 LYS A 32 1.568 16.785 -8.119 1.00 32.53 H new ATOM 0 HG3 LYS A 32 1.875 17.212 -6.448 1.00 32.53 H new ATOM 0 HD2 LYS A 32 0.350 19.238 -8.005 1.00 72.21 H new ATOM 0 HD3 LYS A 32 -0.475 17.710 -7.768 1.00 72.21 H new ATOM 0 HE2 LYS A 32 0.809 19.277 -5.499 1.00 3.32 H new ATOM 0 HE3 LYS A 32 -0.868 19.470 -5.967 1.00 3.32 H new ATOM 0 HZ1 LYS A 32 -0.924 17.916 -4.265 1.00 61.30 H new ATOM 0 HZ2 LYS A 32 -1.016 16.947 -5.657 1.00 61.30 H new ATOM 0 HZ3 LYS A 32 0.452 17.087 -4.815 1.00 61.30 H new ATOM 596 N LYS A 33 5.575 19.031 -8.776 1.00 50.41 N ATOM 597 CA LYS A 33 6.754 19.864 -8.982 1.00 43.41 C ATOM 598 C LYS A 33 7.969 19.009 -9.331 1.00 12.44 C ATOM 599 O LYS A 33 8.843 18.783 -8.494 1.00 21.03 O ATOM 600 CB LYS A 33 7.044 20.693 -7.728 1.00 43.34 C ATOM 601 CG LYS A 33 6.172 21.930 -7.602 1.00 53.23 C ATOM 602 CD LYS A 33 6.902 23.058 -6.893 1.00 55.32 C ATOM 603 CE LYS A 33 7.707 23.901 -7.870 1.00 51.10 C ATOM 604 NZ LYS A 33 6.884 24.984 -8.477 1.00 64.00 N ATOM 0 H LYS A 33 5.645 18.389 -7.987 1.00 50.41 H new ATOM 0 HA LYS A 33 6.552 20.536 -9.816 1.00 43.41 H new ATOM 0 HB2 LYS A 33 6.901 20.067 -6.847 1.00 43.34 H new ATOM 0 HB3 LYS A 33 8.091 20.996 -7.737 1.00 43.34 H new ATOM 0 HG2 LYS A 33 5.864 22.262 -8.594 1.00 53.23 H new ATOM 0 HG3 LYS A 33 5.264 21.681 -7.053 1.00 53.23 H new ATOM 0 HD2 LYS A 33 6.181 23.690 -6.374 1.00 55.32 H new ATOM 0 HD3 LYS A 33 7.567 22.643 -6.135 1.00 55.32 H new ATOM 0 HE2 LYS A 33 8.561 24.340 -7.353 1.00 51.10 H new ATOM 0 HE3 LYS A 33 8.105 23.262 -8.658 1.00 51.10 H new ATOM 0 HZ1 LYS A 33 7.469 25.536 -9.137 1.00 64.00 H new ATOM 0 HZ2 LYS A 33 6.083 24.565 -8.991 1.00 64.00 H new ATOM 0 HZ3 LYS A 33 6.525 25.609 -7.727 1.00 64.00 H new ATOM 618 N LYS A 34 8.018 18.539 -10.572 1.00 72.32 N ATOM 619 CA LYS A 34 9.127 17.712 -11.034 1.00 72.14 C ATOM 620 C LYS A 34 9.952 18.446 -12.086 1.00 12.13 C ATOM 621 O LYS A 34 11.183 18.422 -12.052 1.00 34.04 O ATOM 622 CB LYS A 34 8.601 16.395 -11.611 1.00 4.04 C ATOM 623 CG LYS A 34 9.692 15.371 -11.881 1.00 14.24 C ATOM 624 CD LYS A 34 10.265 14.815 -10.589 1.00 21.43 C ATOM 625 CE LYS A 34 11.784 14.896 -10.573 1.00 41.01 C ATOM 626 NZ LYS A 34 12.396 14.055 -11.639 1.00 25.14 N ATOM 0 H LYS A 34 7.302 18.716 -11.277 1.00 72.32 H new ATOM 0 HA LYS A 34 9.769 17.498 -10.179 1.00 72.14 H new ATOM 0 HB2 LYS A 34 7.877 15.968 -10.918 1.00 4.04 H new ATOM 0 HB3 LYS A 34 8.070 16.601 -12.540 1.00 4.04 H new ATOM 0 HG2 LYS A 34 9.287 14.556 -12.481 1.00 14.24 H new ATOM 0 HG3 LYS A 34 10.489 15.832 -12.465 1.00 14.24 H new ATOM 0 HD2 LYS A 34 9.861 15.370 -9.742 1.00 21.43 H new ATOM 0 HD3 LYS A 34 9.954 13.777 -10.468 1.00 21.43 H new ATOM 0 HE2 LYS A 34 12.094 15.933 -10.706 1.00 41.01 H new ATOM 0 HE3 LYS A 34 12.155 14.575 -9.600 1.00 41.01 H new ATOM 0 HZ1 LYS A 34 13.430 14.057 -11.531 1.00 25.14 H new ATOM 0 HZ2 LYS A 34 12.041 13.081 -11.559 1.00 25.14 H new ATOM 0 HZ3 LYS A 34 12.144 14.440 -12.572 1.00 25.14 H new ATOM 640 N LYS A 35 9.268 19.098 -13.019 1.00 0.43 N ATOM 641 CA LYS A 35 9.937 19.842 -14.079 1.00 14.50 C ATOM 642 C LYS A 35 10.716 21.023 -13.508 1.00 1.51 C ATOM 643 O LYS A 35 10.168 22.110 -13.321 1.00 4.43 O ATOM 644 CB LYS A 35 8.915 20.341 -15.104 1.00 60.12 C ATOM 645 CG LYS A 35 8.725 19.398 -16.280 1.00 51.20 C ATOM 646 CD LYS A 35 7.259 19.256 -16.650 1.00 53.12 C ATOM 647 CE LYS A 35 7.047 18.158 -17.680 1.00 13.14 C ATOM 648 NZ LYS A 35 6.546 18.699 -18.974 1.00 21.43 N ATOM 0 H LYS A 35 8.249 19.126 -13.063 1.00 0.43 H new ATOM 0 HA LYS A 35 10.639 19.170 -14.572 1.00 14.50 H new ATOM 0 HB2 LYS A 35 7.956 20.487 -14.607 1.00 60.12 H new ATOM 0 HB3 LYS A 35 9.232 21.315 -15.477 1.00 60.12 H new ATOM 0 HG2 LYS A 35 9.284 19.769 -17.139 1.00 51.20 H new ATOM 0 HG3 LYS A 35 9.135 18.419 -16.032 1.00 51.20 H new ATOM 0 HD2 LYS A 35 6.677 19.034 -15.755 1.00 53.12 H new ATOM 0 HD3 LYS A 35 6.889 20.202 -17.044 1.00 53.12 H new ATOM 0 HE2 LYS A 35 7.986 17.630 -17.846 1.00 13.14 H new ATOM 0 HE3 LYS A 35 6.336 17.429 -17.292 1.00 13.14 H new ATOM 0 HZ1 LYS A 35 6.415 17.919 -19.649 1.00 21.43 H new ATOM 0 HZ2 LYS A 35 5.637 19.181 -18.820 1.00 21.43 H new ATOM 0 HZ3 LYS A 35 7.236 19.376 -19.358 1.00 21.43 H new ATOM 662 N LYS A 36 11.997 20.803 -13.233 1.00 10.12 N ATOM 663 CA LYS A 36 12.853 21.849 -12.686 1.00 35.15 C ATOM 664 C LYS A 36 14.250 21.782 -13.294 1.00 4.44 C ATOM 665 O LYS A 36 15.187 22.402 -12.789 1.00 42.11 O ATOM 666 CB LYS A 36 12.941 21.719 -11.163 1.00 51.12 C ATOM 667 CG LYS A 36 13.487 20.381 -10.697 1.00 20.02 C ATOM 668 CD LYS A 36 13.142 20.114 -9.242 1.00 22.05 C ATOM 669 CE LYS A 36 14.132 19.153 -8.601 1.00 62.13 C ATOM 670 NZ LYS A 36 13.606 18.578 -7.332 1.00 5.54 N ATOM 0 H LYS A 36 12.466 19.909 -13.380 1.00 10.12 H new ATOM 0 HA LYS A 36 12.412 22.814 -12.938 1.00 35.15 H new ATOM 0 HB2 LYS A 36 13.576 22.516 -10.775 1.00 51.12 H new ATOM 0 HB3 LYS A 36 11.949 21.865 -10.736 1.00 51.12 H new ATOM 0 HG2 LYS A 36 13.081 19.584 -11.320 1.00 20.02 H new ATOM 0 HG3 LYS A 36 14.569 20.365 -10.824 1.00 20.02 H new ATOM 0 HD2 LYS A 36 13.136 21.054 -8.690 1.00 22.05 H new ATOM 0 HD3 LYS A 36 12.136 19.699 -9.176 1.00 22.05 H new ATOM 0 HE2 LYS A 36 14.359 18.347 -9.298 1.00 62.13 H new ATOM 0 HE3 LYS A 36 15.068 19.675 -8.402 1.00 62.13 H new ATOM 0 HZ1 LYS A 36 14.310 17.929 -6.927 1.00 5.54 H new ATOM 0 HZ2 LYS A 36 13.414 19.345 -6.657 1.00 5.54 H new ATOM 0 HZ3 LYS A 36 12.726 18.058 -7.525 1.00 5.54 H new TER 684 LYS A 36