USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 419 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 ALA N :NH3+ 168:sc=-0.000173 (180deg=-0.157) USER MOD Single : A 2 LYS NZ :NH3+ 156:sc= -0.685 (180deg=-1.47) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0259 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0514 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.281 K(o=-0.28,f=-2.7) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -3.37! C(o=-3.4!,f=-5.5!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -156:sc= -0.0327 (180deg=-0.363) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc=-0.00385 (180deg=-0.0989) USER MOD Single : A 33 ASN : amide:sc= -1.35 K(o=-1.3,f=-8.3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.07 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -1.85! K(o=-1.8!,f=-0.032) USER MOD Single : A 41 ASN : amide:sc= -4.7 K(o=-4.7,f=-2.8) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0303 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.058) USER MOD Single : A 50 ASN : amide:sc= -3.74! C(o=-3.7!,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.921 -0.934 -1.451 1.00 60.23 N ATOM 2 CA ALA A 1 1.842 0.173 -1.675 1.00 2.25 C ATOM 3 C ALA A 1 3.289 -0.270 -1.488 1.00 62.21 C ATOM 4 O ALA A 1 4.117 0.478 -0.966 1.00 74.54 O ATOM 5 CB ALA A 1 1.517 1.327 -0.738 1.00 11.22 C ATOM 0 H1 ALA A 1 -0.050 -0.569 -1.383 1.00 60.23 H new ATOM 0 H2 ALA A 1 0.984 -1.604 -2.244 1.00 60.23 H new ATOM 0 H3 ALA A 1 1.171 -1.420 -0.566 1.00 60.23 H new ATOM 0 HA ALA A 1 1.723 0.510 -2.705 1.00 2.25 H new ATOM 0 HB1 ALA A 1 2.213 2.147 -0.916 1.00 11.22 H new ATOM 0 HB2 ALA A 1 0.498 1.669 -0.921 1.00 11.22 H new ATOM 0 HB3 ALA A 1 1.607 0.993 0.296 1.00 11.22 H new ATOM 11 N LYS A 2 3.589 -1.492 -1.917 1.00 53.40 N ATOM 12 CA LYS A 2 4.936 -2.036 -1.798 1.00 42.33 C ATOM 13 C LYS A 2 5.602 -2.143 -3.166 1.00 61.25 C ATOM 14 O LYS A 2 6.474 -1.344 -3.507 1.00 44.15 O ATOM 15 CB LYS A 2 4.896 -3.412 -1.130 1.00 12.44 C ATOM 16 CG LYS A 2 4.380 -3.379 0.299 1.00 53.25 C ATOM 17 CD LYS A 2 5.370 -4.009 1.264 1.00 53.31 C ATOM 18 CE LYS A 2 5.309 -5.528 1.212 1.00 1.43 C ATOM 19 NZ LYS A 2 5.992 -6.069 0.005 1.00 71.31 N ATOM 0 H LYS A 2 2.916 -2.124 -2.351 1.00 53.40 H new ATOM 0 HA LYS A 2 5.522 -1.356 -1.180 1.00 42.33 H new ATOM 0 HB2 LYS A 2 4.264 -4.075 -1.721 1.00 12.44 H new ATOM 0 HB3 LYS A 2 5.899 -3.839 -1.136 1.00 12.44 H new ATOM 0 HG2 LYS A 2 4.189 -2.347 0.594 1.00 53.25 H new ATOM 0 HG3 LYS A 2 3.429 -3.908 0.356 1.00 53.25 H new ATOM 0 HD2 LYS A 2 6.379 -3.676 1.021 1.00 53.31 H new ATOM 0 HD3 LYS A 2 5.158 -3.670 2.278 1.00 53.31 H new ATOM 0 HE2 LYS A 2 5.773 -5.941 2.108 1.00 1.43 H new ATOM 0 HE3 LYS A 2 4.268 -5.850 1.215 1.00 1.43 H new ATOM 0 HZ1 LYS A 2 6.290 -7.049 0.185 1.00 71.31 H new ATOM 0 HZ2 LYS A 2 5.337 -6.049 -0.803 1.00 71.31 H new ATOM 0 HZ3 LYS A 2 6.826 -5.487 -0.212 1.00 71.31 H new ATOM 33 N TYR A 3 5.185 -3.134 -3.946 1.00 75.22 N ATOM 34 CA TYR A 3 5.741 -3.346 -5.277 1.00 24.20 C ATOM 35 C TYR A 3 4.632 -3.504 -6.313 1.00 24.12 C ATOM 36 O TYR A 3 3.487 -3.802 -5.974 1.00 33.33 O ATOM 37 CB TYR A 3 6.642 -4.583 -5.285 1.00 12.31 C ATOM 38 CG TYR A 3 7.818 -4.469 -6.229 1.00 33.44 C ATOM 39 CD1 TYR A 3 7.755 -4.994 -7.514 1.00 12.40 C ATOM 40 CD2 TYR A 3 8.992 -3.839 -5.835 1.00 33.30 C ATOM 41 CE1 TYR A 3 8.827 -4.893 -8.380 1.00 31.14 C ATOM 42 CE2 TYR A 3 10.068 -3.733 -6.694 1.00 40.12 C ATOM 43 CZ TYR A 3 9.981 -4.262 -7.965 1.00 51.53 C ATOM 44 OH TYR A 3 11.052 -4.159 -8.824 1.00 15.13 O ATOM 0 H TYR A 3 4.463 -3.804 -3.679 1.00 75.22 H new ATOM 0 HA TYR A 3 6.335 -2.470 -5.538 1.00 24.20 H new ATOM 0 HB2 TYR A 3 7.013 -4.759 -4.275 1.00 12.31 H new ATOM 0 HB3 TYR A 3 6.047 -5.454 -5.562 1.00 12.31 H new ATOM 0 HD1 TYR A 3 6.853 -5.489 -7.841 1.00 12.40 H new ATOM 0 HD2 TYR A 3 9.064 -3.425 -4.840 1.00 33.30 H new ATOM 0 HE1 TYR A 3 8.762 -5.306 -9.376 1.00 31.14 H new ATOM 0 HE2 TYR A 3 10.973 -3.239 -6.372 1.00 40.12 H new ATOM 0 HH TYR A 3 11.785 -3.686 -8.378 1.00 15.13 H new ATOM 54 N THR A 4 4.982 -3.302 -7.580 1.00 33.34 N ATOM 55 CA THR A 4 4.018 -3.421 -8.666 1.00 71.23 C ATOM 56 C THR A 4 4.113 -4.786 -9.338 1.00 75.32 C ATOM 57 O THR A 4 5.139 -5.132 -9.921 1.00 62.30 O ATOM 58 CB THR A 4 4.229 -2.324 -9.727 1.00 33.02 C ATOM 59 OG1 THR A 4 5.490 -1.679 -9.520 1.00 64.13 O ATOM 60 CG2 THR A 4 3.111 -1.294 -9.669 1.00 2.53 C ATOM 0 H THR A 4 5.926 -3.055 -7.878 1.00 33.34 H new ATOM 0 HA THR A 4 3.028 -3.304 -8.224 1.00 71.23 H new ATOM 0 HB THR A 4 4.219 -2.793 -10.711 1.00 33.02 H new ATOM 0 HG1 THR A 4 5.617 -0.984 -10.199 1.00 64.13 H new ATOM 0 HG21 THR A 4 3.281 -0.529 -10.427 1.00 2.53 H new ATOM 0 HG22 THR A 4 2.155 -1.784 -9.856 1.00 2.53 H new ATOM 0 HG23 THR A 4 3.095 -0.830 -8.683 1.00 2.53 H new ATOM 68 N GLY A 5 3.034 -5.559 -9.253 1.00 54.23 N ATOM 69 CA GLY A 5 3.016 -6.878 -9.858 1.00 41.35 C ATOM 70 C GLY A 5 1.880 -7.047 -10.847 1.00 54.12 C ATOM 71 O GLY A 5 0.956 -6.234 -10.889 1.00 1.24 O ATOM 0 H GLY A 5 2.172 -5.295 -8.776 1.00 54.23 H new ATOM 0 HA2 GLY A 5 3.964 -7.055 -10.365 1.00 41.35 H new ATOM 0 HA3 GLY A 5 2.928 -7.632 -9.076 1.00 41.35 H new ATOM 75 N LYS A 6 1.947 -8.105 -11.648 1.00 33.33 N ATOM 76 CA LYS A 6 0.916 -8.380 -12.642 1.00 42.40 C ATOM 77 C LYS A 6 0.628 -9.875 -12.729 1.00 22.02 C ATOM 78 O LYS A 6 1.547 -10.691 -12.802 1.00 22.44 O ATOM 79 CB LYS A 6 1.347 -7.852 -14.012 1.00 64.14 C ATOM 80 CG LYS A 6 2.807 -7.437 -14.072 1.00 42.24 C ATOM 81 CD LYS A 6 3.014 -6.042 -13.505 1.00 30.50 C ATOM 82 CE LYS A 6 3.672 -5.120 -14.519 1.00 40.15 C ATOM 83 NZ LYS A 6 5.151 -5.079 -14.354 1.00 65.14 N ATOM 0 H LYS A 6 2.705 -8.787 -11.628 1.00 33.33 H new ATOM 0 HA LYS A 6 0.003 -7.870 -12.333 1.00 42.40 H new ATOM 0 HB2 LYS A 6 1.166 -8.622 -14.762 1.00 64.14 H new ATOM 0 HB3 LYS A 6 0.724 -6.997 -14.275 1.00 64.14 H new ATOM 0 HG2 LYS A 6 3.412 -8.151 -13.514 1.00 42.24 H new ATOM 0 HG3 LYS A 6 3.152 -7.466 -15.106 1.00 42.24 H new ATOM 0 HD2 LYS A 6 2.053 -5.625 -13.202 1.00 30.50 H new ATOM 0 HD3 LYS A 6 3.633 -6.100 -12.610 1.00 30.50 H new ATOM 0 HE2 LYS A 6 3.428 -5.456 -15.527 1.00 40.15 H new ATOM 0 HE3 LYS A 6 3.267 -4.114 -14.412 1.00 40.15 H new ATOM 0 HZ1 LYS A 6 5.562 -4.440 -15.064 1.00 65.14 H new ATOM 0 HZ2 LYS A 6 5.385 -4.734 -13.401 1.00 65.14 H new ATOM 0 HZ3 LYS A 6 5.541 -6.035 -14.482 1.00 65.14 H new ATOM 97 N CYS A 7 -0.653 -10.228 -12.722 1.00 41.42 N ATOM 98 CA CYS A 7 -1.063 -11.624 -12.801 1.00 64.52 C ATOM 99 C CYS A 7 -1.918 -11.871 -14.041 1.00 21.24 C ATOM 100 O CYS A 7 -2.675 -11.000 -14.470 1.00 60.25 O ATOM 101 CB CYS A 7 -1.840 -12.022 -11.545 1.00 4.35 C ATOM 102 SG CYS A 7 -3.498 -12.698 -11.878 1.00 41.04 S ATOM 0 H CYS A 7 -1.426 -9.565 -12.662 1.00 41.42 H new ATOM 0 HA CYS A 7 -0.164 -12.236 -12.873 1.00 64.52 H new ATOM 0 HB2 CYS A 7 -1.262 -12.763 -10.993 1.00 4.35 H new ATOM 0 HB3 CYS A 7 -1.938 -11.149 -10.900 1.00 4.35 H new ATOM 107 N THR A 8 -1.792 -13.065 -14.612 1.00 32.35 N ATOM 108 CA THR A 8 -2.552 -13.427 -15.801 1.00 61.34 C ATOM 109 C THR A 8 -3.762 -14.282 -15.442 1.00 61.22 C ATOM 110 O THR A 8 -3.630 -15.326 -14.802 1.00 51.33 O ATOM 111 CB THR A 8 -1.679 -14.193 -16.814 1.00 12.21 C ATOM 112 OG1 THR A 8 -2.465 -14.572 -17.949 1.00 63.34 O ATOM 113 CG2 THR A 8 -1.070 -15.432 -16.175 1.00 40.23 C ATOM 0 H THR A 8 -1.170 -13.798 -14.270 1.00 32.35 H new ATOM 0 HA THR A 8 -2.891 -12.496 -16.255 1.00 61.34 H new ATOM 0 HB THR A 8 -0.871 -13.535 -17.135 1.00 12.21 H new ATOM 0 HG1 THR A 8 -1.903 -15.057 -18.589 1.00 63.34 H new ATOM 0 HG21 THR A 8 -0.458 -15.956 -16.909 1.00 40.23 H new ATOM 0 HG22 THR A 8 -0.449 -15.137 -15.329 1.00 40.23 H new ATOM 0 HG23 THR A 8 -1.866 -16.091 -15.829 1.00 40.23 H new ATOM 121 N LYS A 9 -4.941 -13.834 -15.858 1.00 75.24 N ATOM 122 CA LYS A 9 -6.176 -14.559 -15.583 1.00 14.23 C ATOM 123 C LYS A 9 -6.216 -15.877 -16.349 1.00 32.21 C ATOM 124 O LYS A 9 -7.085 -16.717 -16.113 1.00 24.11 O ATOM 125 CB LYS A 9 -7.389 -13.703 -15.956 1.00 44.34 C ATOM 126 CG LYS A 9 -8.205 -13.249 -14.759 1.00 11.03 C ATOM 127 CD LYS A 9 -9.413 -14.144 -14.536 1.00 1.30 C ATOM 128 CE LYS A 9 -10.602 -13.355 -14.009 1.00 43.54 C ATOM 129 NZ LYS A 9 -11.787 -13.475 -14.903 1.00 30.03 N ATOM 0 H LYS A 9 -5.068 -12.971 -16.387 1.00 75.24 H new ATOM 0 HA LYS A 9 -6.208 -14.778 -14.516 1.00 14.23 H new ATOM 0 HB2 LYS A 9 -7.049 -12.826 -16.507 1.00 44.34 H new ATOM 0 HB3 LYS A 9 -8.031 -14.272 -16.628 1.00 44.34 H new ATOM 0 HG2 LYS A 9 -7.578 -13.253 -13.867 1.00 11.03 H new ATOM 0 HG3 LYS A 9 -8.535 -12.221 -14.911 1.00 11.03 H new ATOM 0 HD2 LYS A 9 -9.684 -14.631 -15.473 1.00 1.30 H new ATOM 0 HD3 LYS A 9 -9.157 -14.933 -13.829 1.00 1.30 H new ATOM 0 HE2 LYS A 9 -10.861 -13.712 -13.012 1.00 43.54 H new ATOM 0 HE3 LYS A 9 -10.326 -12.305 -13.910 1.00 43.54 H new ATOM 0 HZ1 LYS A 9 -12.576 -12.923 -14.509 1.00 30.03 H new ATOM 0 HZ2 LYS A 9 -11.548 -13.111 -15.848 1.00 30.03 H new ATOM 0 HZ3 LYS A 9 -12.066 -14.474 -14.977 1.00 30.03 H new ATOM 143 N SER A 10 -5.270 -16.052 -17.266 1.00 32.30 N ATOM 144 CA SER A 10 -5.199 -17.268 -18.068 1.00 50.13 C ATOM 145 C SER A 10 -4.663 -18.433 -17.242 1.00 74.42 C ATOM 146 O SER A 10 -5.190 -19.545 -17.300 1.00 14.35 O ATOM 147 CB SER A 10 -4.310 -17.045 -19.293 1.00 5.32 C ATOM 148 OG SER A 10 -4.841 -17.695 -20.434 1.00 42.14 O ATOM 0 H SER A 10 -4.542 -15.368 -17.472 1.00 32.30 H new ATOM 0 HA SER A 10 -6.208 -17.514 -18.400 1.00 50.13 H new ATOM 0 HB2 SER A 10 -4.218 -15.977 -19.489 1.00 5.32 H new ATOM 0 HB3 SER A 10 -3.307 -17.420 -19.091 1.00 5.32 H new ATOM 0 HG SER A 10 -4.255 -17.536 -21.203 1.00 42.14 H new ATOM 154 N LYS A 11 -3.612 -18.172 -16.474 1.00 3.54 N ATOM 155 CA LYS A 11 -3.003 -19.196 -15.634 1.00 32.24 C ATOM 156 C LYS A 11 -3.360 -18.980 -14.167 1.00 13.14 C ATOM 157 O LYS A 11 -3.131 -19.850 -13.328 1.00 2.24 O ATOM 158 CB LYS A 11 -1.483 -19.189 -15.806 1.00 25.22 C ATOM 159 CG LYS A 11 -1.003 -19.976 -17.014 1.00 15.25 C ATOM 160 CD LYS A 11 0.187 -20.855 -16.670 1.00 31.43 C ATOM 161 CE LYS A 11 1.037 -21.147 -17.897 1.00 5.34 C ATOM 162 NZ LYS A 11 2.400 -21.619 -17.527 1.00 65.31 N ATOM 0 H LYS A 11 -3.163 -17.258 -16.416 1.00 3.54 H new ATOM 0 HA LYS A 11 -3.393 -20.165 -15.946 1.00 32.24 H new ATOM 0 HB2 LYS A 11 -1.141 -18.158 -15.895 1.00 25.22 H new ATOM 0 HB3 LYS A 11 -1.022 -19.601 -14.908 1.00 25.22 H new ATOM 0 HG2 LYS A 11 -1.816 -20.595 -17.393 1.00 15.25 H new ATOM 0 HG3 LYS A 11 -0.729 -19.287 -17.813 1.00 15.25 H new ATOM 0 HD2 LYS A 11 0.797 -20.363 -15.912 1.00 31.43 H new ATOM 0 HD3 LYS A 11 -0.164 -21.792 -16.238 1.00 31.43 H new ATOM 0 HE2 LYS A 11 0.544 -21.903 -18.509 1.00 5.34 H new ATOM 0 HE3 LYS A 11 1.117 -20.247 -18.506 1.00 5.34 H new ATOM 0 HZ1 LYS A 11 2.948 -21.807 -18.390 1.00 65.31 H new ATOM 0 HZ2 LYS A 11 2.880 -20.888 -16.965 1.00 65.31 H new ATOM 0 HZ3 LYS A 11 2.325 -22.492 -16.967 1.00 65.31 H new ATOM 176 N ASN A 12 -3.924 -17.815 -13.865 1.00 53.21 N ATOM 177 CA ASN A 12 -4.314 -17.485 -12.499 1.00 31.10 C ATOM 178 C ASN A 12 -3.093 -17.418 -11.586 1.00 74.31 C ATOM 179 O ASN A 12 -3.072 -18.029 -10.518 1.00 5.30 O ATOM 180 CB ASN A 12 -5.307 -18.520 -11.966 1.00 54.41 C ATOM 181 CG ASN A 12 -6.469 -17.880 -11.231 1.00 33.24 C ATOM 182 OD1 ASN A 12 -7.146 -17.000 -11.762 1.00 42.41 O ATOM 183 ND2 ASN A 12 -6.706 -18.322 -10.001 1.00 2.23 N ATOM 0 H ASN A 12 -4.121 -17.084 -14.548 1.00 53.21 H new ATOM 0 HA ASN A 12 -4.792 -16.505 -12.510 1.00 31.10 H new ATOM 0 HB2 ASN A 12 -5.689 -19.115 -12.796 1.00 54.41 H new ATOM 0 HB3 ASN A 12 -4.789 -19.205 -11.295 1.00 54.41 H new ATOM 0 HD21 ASN A 12 -7.475 -17.930 -9.458 1.00 2.23 H new ATOM 0 HD22 ASN A 12 -6.119 -19.054 -9.600 1.00 2.23 H new ATOM 190 N GLU A 13 -2.080 -16.672 -12.015 1.00 74.02 N ATOM 191 CA GLU A 13 -0.856 -16.526 -11.236 1.00 74.02 C ATOM 192 C GLU A 13 -0.275 -15.124 -11.394 1.00 12.12 C ATOM 193 O GLU A 13 -0.531 -14.441 -12.386 1.00 60.33 O ATOM 194 CB GLU A 13 0.176 -17.569 -11.667 1.00 63.52 C ATOM 195 CG GLU A 13 -0.435 -18.903 -12.064 1.00 43.34 C ATOM 196 CD GLU A 13 0.607 -19.914 -12.502 1.00 75.43 C ATOM 197 OE1 GLU A 13 0.218 -21.041 -12.877 1.00 12.35 O ATOM 198 OE2 GLU A 13 1.809 -19.580 -12.471 1.00 22.44 O ATOM 0 H GLU A 13 -2.083 -16.160 -12.897 1.00 74.02 H new ATOM 0 HA GLU A 13 -1.103 -16.682 -10.186 1.00 74.02 H new ATOM 0 HB2 GLU A 13 0.748 -17.176 -12.508 1.00 63.52 H new ATOM 0 HB3 GLU A 13 0.880 -17.730 -10.851 1.00 63.52 H new ATOM 0 HG2 GLU A 13 -0.996 -19.307 -11.221 1.00 43.34 H new ATOM 0 HG3 GLU A 13 -1.147 -18.746 -12.875 1.00 43.34 H new ATOM 205 N CYS A 14 0.508 -14.700 -10.407 1.00 72.14 N ATOM 206 CA CYS A 14 1.125 -13.380 -10.434 1.00 44.20 C ATOM 207 C CYS A 14 2.643 -13.486 -10.311 1.00 73.35 C ATOM 208 O CYS A 14 3.163 -14.405 -9.677 1.00 51.35 O ATOM 209 CB CYS A 14 0.571 -12.512 -9.303 1.00 0.43 C ATOM 210 SG CYS A 14 0.533 -10.730 -9.683 1.00 20.43 S ATOM 0 H CYS A 14 0.730 -15.252 -9.579 1.00 72.14 H new ATOM 0 HA CYS A 14 0.887 -12.915 -11.391 1.00 44.20 H new ATOM 0 HB2 CYS A 14 -0.440 -12.844 -9.067 1.00 0.43 H new ATOM 0 HB3 CYS A 14 1.175 -12.669 -8.409 1.00 0.43 H new ATOM 215 N LYS A 15 3.348 -12.540 -10.922 1.00 72.34 N ATOM 216 CA LYS A 15 4.805 -12.525 -10.882 1.00 22.13 C ATOM 217 C LYS A 15 5.334 -11.094 -10.853 1.00 32.51 C ATOM 218 O LYS A 15 4.752 -10.195 -11.461 1.00 23.34 O ATOM 219 CB LYS A 15 5.378 -13.267 -12.092 1.00 34.25 C ATOM 220 CG LYS A 15 5.081 -12.588 -13.418 1.00 25.25 C ATOM 221 CD LYS A 15 3.686 -12.924 -13.917 1.00 21.04 C ATOM 222 CE LYS A 15 3.729 -13.609 -15.274 1.00 25.32 C ATOM 223 NZ LYS A 15 2.390 -13.638 -15.924 1.00 1.41 N ATOM 0 H LYS A 15 2.933 -11.773 -11.451 1.00 72.34 H new ATOM 0 HA LYS A 15 5.123 -13.030 -9.970 1.00 22.13 H new ATOM 0 HB2 LYS A 15 6.458 -13.358 -11.974 1.00 34.25 H new ATOM 0 HB3 LYS A 15 4.973 -14.279 -12.113 1.00 34.25 H new ATOM 0 HG2 LYS A 15 5.177 -11.508 -13.304 1.00 25.25 H new ATOM 0 HG3 LYS A 15 5.818 -12.898 -14.159 1.00 25.25 H new ATOM 0 HD2 LYS A 15 3.187 -13.572 -13.197 1.00 21.04 H new ATOM 0 HD3 LYS A 15 3.094 -12.011 -13.988 1.00 21.04 H new ATOM 0 HE2 LYS A 15 4.435 -13.089 -15.921 1.00 25.32 H new ATOM 0 HE3 LYS A 15 4.097 -14.628 -15.155 1.00 25.32 H new ATOM 0 HZ1 LYS A 15 2.462 -14.113 -16.846 1.00 1.41 H new ATOM 0 HZ2 LYS A 15 1.722 -14.156 -15.319 1.00 1.41 H new ATOM 0 HZ3 LYS A 15 2.050 -12.665 -16.061 1.00 1.41 H new ATOM 237 N TYR A 16 6.439 -10.891 -10.145 1.00 21.32 N ATOM 238 CA TYR A 16 7.045 -9.570 -10.037 1.00 3.35 C ATOM 239 C TYR A 16 8.564 -9.674 -9.931 1.00 53.33 C ATOM 240 O TYR A 16 9.110 -10.752 -9.697 1.00 72.14 O ATOM 241 CB TYR A 16 6.488 -8.828 -8.820 1.00 62.22 C ATOM 242 CG TYR A 16 6.897 -9.439 -7.499 1.00 30.30 C ATOM 243 CD1 TYR A 16 7.788 -8.787 -6.656 1.00 10.14 C ATOM 244 CD2 TYR A 16 6.393 -10.669 -7.094 1.00 62.34 C ATOM 245 CE1 TYR A 16 8.165 -9.342 -5.448 1.00 10.42 C ATOM 246 CE2 TYR A 16 6.763 -11.231 -5.888 1.00 4.22 C ATOM 247 CZ TYR A 16 7.650 -10.563 -5.068 1.00 74.42 C ATOM 248 OH TYR A 16 8.022 -11.120 -3.866 1.00 70.11 O ATOM 0 H TYR A 16 6.933 -11.625 -9.637 1.00 21.32 H new ATOM 0 HA TYR A 16 6.799 -9.011 -10.940 1.00 3.35 H new ATOM 0 HB2 TYR A 16 6.825 -7.792 -8.851 1.00 62.22 H new ATOM 0 HB3 TYR A 16 5.400 -8.811 -8.882 1.00 62.22 H new ATOM 0 HD1 TYR A 16 8.193 -7.830 -6.950 1.00 10.14 H new ATOM 0 HD2 TYR A 16 5.700 -11.195 -7.734 1.00 62.34 H new ATOM 0 HE1 TYR A 16 8.860 -8.822 -4.805 1.00 10.42 H new ATOM 0 HE2 TYR A 16 6.361 -12.187 -5.588 1.00 4.22 H new ATOM 0 HH TYR A 16 7.568 -11.981 -3.750 1.00 70.11 H new ATOM 258 N LYS A 17 9.241 -8.544 -10.105 1.00 51.23 N ATOM 259 CA LYS A 17 10.696 -8.504 -10.029 1.00 25.14 C ATOM 260 C LYS A 17 11.158 -8.166 -8.614 1.00 73.24 C ATOM 261 O LYS A 17 10.570 -7.317 -7.946 1.00 40.34 O ATOM 262 CB LYS A 17 11.252 -7.476 -11.017 1.00 31.11 C ATOM 263 CG LYS A 17 12.727 -7.665 -11.326 1.00 10.10 C ATOM 264 CD LYS A 17 13.468 -6.338 -11.341 1.00 31.35 C ATOM 265 CE LYS A 17 14.811 -6.458 -12.044 1.00 1.20 C ATOM 266 NZ LYS A 17 14.806 -5.778 -13.369 1.00 11.22 N ATOM 0 H LYS A 17 8.804 -7.643 -10.300 1.00 51.23 H new ATOM 0 HA LYS A 17 11.075 -9.492 -10.291 1.00 25.14 H new ATOM 0 HB2 LYS A 17 10.685 -7.533 -11.946 1.00 31.11 H new ATOM 0 HB3 LYS A 17 11.100 -6.476 -10.612 1.00 31.11 H new ATOM 0 HG2 LYS A 17 13.174 -8.324 -10.582 1.00 10.10 H new ATOM 0 HG3 LYS A 17 12.837 -8.155 -12.293 1.00 10.10 H new ATOM 0 HD2 LYS A 17 12.859 -5.586 -11.843 1.00 31.35 H new ATOM 0 HD3 LYS A 17 13.621 -5.994 -10.318 1.00 31.35 H new ATOM 0 HE2 LYS A 17 15.590 -6.025 -11.416 1.00 1.20 H new ATOM 0 HE3 LYS A 17 15.058 -7.511 -12.177 1.00 1.20 H new ATOM 0 HZ1 LYS A 17 15.739 -5.882 -13.816 1.00 11.22 H new ATOM 0 HZ2 LYS A 17 14.080 -6.208 -13.977 1.00 11.22 H new ATOM 0 HZ3 LYS A 17 14.595 -4.768 -13.240 1.00 11.22 H new ATOM 280 N ASN A 18 12.214 -8.836 -8.166 1.00 22.25 N ATOM 281 CA ASN A 18 12.755 -8.606 -6.831 1.00 13.33 C ATOM 282 C ASN A 18 14.245 -8.287 -6.895 1.00 43.31 C ATOM 283 O ASN A 18 14.796 -8.060 -7.972 1.00 41.03 O ATOM 284 CB ASN A 18 12.522 -9.831 -5.945 1.00 32.21 C ATOM 285 CG ASN A 18 13.583 -10.896 -6.141 1.00 22.42 C ATOM 286 OD1 ASN A 18 14.370 -11.178 -5.237 1.00 20.22 O ATOM 287 ND2 ASN A 18 13.610 -11.494 -7.326 1.00 72.04 N ATOM 0 H ASN A 18 12.712 -9.542 -8.707 1.00 22.25 H new ATOM 0 HA ASN A 18 12.237 -7.750 -6.399 1.00 13.33 H new ATOM 0 HB2 ASN A 18 12.509 -9.523 -4.900 1.00 32.21 H new ATOM 0 HB3 ASN A 18 11.542 -10.254 -6.165 1.00 32.21 H new ATOM 0 HD21 ASN A 18 14.302 -12.219 -7.516 1.00 72.04 H new ATOM 0 HD22 ASN A 18 12.938 -11.229 -8.046 1.00 72.04 H new ATOM 294 N SER A 19 14.892 -8.272 -5.734 1.00 43.21 N ATOM 295 CA SER A 19 16.319 -7.978 -5.658 1.00 15.34 C ATOM 296 C SER A 19 17.124 -8.976 -6.483 1.00 22.41 C ATOM 297 O SER A 19 18.105 -8.614 -7.132 1.00 12.21 O ATOM 298 CB SER A 19 16.789 -8.005 -4.202 1.00 40.31 C ATOM 299 OG SER A 19 17.787 -7.026 -3.970 1.00 41.35 O ATOM 0 H SER A 19 14.451 -8.460 -4.833 1.00 43.21 H new ATOM 0 HA SER A 19 16.482 -6.981 -6.067 1.00 15.34 H new ATOM 0 HB2 SER A 19 15.941 -7.829 -3.540 1.00 40.31 H new ATOM 0 HB3 SER A 19 17.181 -8.993 -3.962 1.00 40.31 H new ATOM 0 HG SER A 19 18.069 -7.062 -3.032 1.00 41.35 H new ATOM 305 N ALA A 20 16.702 -10.236 -6.452 1.00 63.33 N ATOM 306 CA ALA A 20 17.382 -11.288 -7.198 1.00 42.14 C ATOM 307 C ALA A 20 17.378 -10.990 -8.694 1.00 60.40 C ATOM 308 O ALA A 20 18.287 -11.392 -9.419 1.00 42.42 O ATOM 309 CB ALA A 20 16.730 -12.635 -6.924 1.00 65.24 C ATOM 0 H ALA A 20 15.893 -10.553 -5.918 1.00 63.33 H new ATOM 0 HA ALA A 20 18.419 -11.324 -6.864 1.00 42.14 H new ATOM 0 HB1 ALA A 20 17.248 -13.411 -7.487 1.00 65.24 H new ATOM 0 HB2 ALA A 20 16.790 -12.858 -5.859 1.00 65.24 H new ATOM 0 HB3 ALA A 20 15.684 -12.602 -7.229 1.00 65.24 H new ATOM 315 N GLY A 21 16.347 -10.285 -9.150 1.00 4.53 N ATOM 316 CA GLY A 21 16.244 -9.946 -10.557 1.00 62.42 C ATOM 317 C GLY A 21 15.474 -10.985 -11.348 1.00 72.00 C ATOM 318 O GLY A 21 15.015 -10.716 -12.458 1.00 74.54 O ATOM 0 H GLY A 21 15.581 -9.943 -8.570 1.00 4.53 H new ATOM 0 HA2 GLY A 21 15.753 -8.978 -10.660 1.00 62.42 H new ATOM 0 HA3 GLY A 21 17.244 -9.842 -10.977 1.00 62.42 H new ATOM 322 N LYS A 22 15.332 -12.176 -10.777 1.00 24.33 N ATOM 323 CA LYS A 22 14.613 -13.260 -11.435 1.00 31.43 C ATOM 324 C LYS A 22 13.105 -13.045 -11.346 1.00 64.42 C ATOM 325 O LYS A 22 12.620 -12.345 -10.458 1.00 31.15 O ATOM 326 CB LYS A 22 14.985 -14.604 -10.804 1.00 1.14 C ATOM 327 CG LYS A 22 16.475 -14.897 -10.830 1.00 43.54 C ATOM 328 CD LYS A 22 16.813 -16.143 -10.030 1.00 63.21 C ATOM 329 CE LYS A 22 17.292 -17.271 -10.931 1.00 75.32 C ATOM 330 NZ LYS A 22 16.312 -17.571 -12.012 1.00 42.34 N ATOM 0 H LYS A 22 15.706 -12.415 -9.859 1.00 24.33 H new ATOM 0 HA LYS A 22 14.900 -13.267 -12.486 1.00 31.43 H new ATOM 0 HB2 LYS A 22 14.638 -14.619 -9.771 1.00 1.14 H new ATOM 0 HB3 LYS A 22 14.457 -15.401 -11.329 1.00 1.14 H new ATOM 0 HG2 LYS A 22 16.803 -15.026 -11.861 1.00 43.54 H new ATOM 0 HG3 LYS A 22 17.021 -14.045 -10.426 1.00 43.54 H new ATOM 0 HD2 LYS A 22 17.585 -15.908 -9.298 1.00 63.21 H new ATOM 0 HD3 LYS A 22 15.934 -16.469 -9.473 1.00 63.21 H new ATOM 0 HE2 LYS A 22 18.250 -17.000 -11.374 1.00 75.32 H new ATOM 0 HE3 LYS A 22 17.459 -18.167 -10.333 1.00 75.32 H new ATOM 0 HZ1 LYS A 22 16.444 -18.550 -12.338 1.00 42.34 H new ATOM 0 HZ2 LYS A 22 15.345 -17.455 -11.646 1.00 42.34 H new ATOM 0 HZ3 LYS A 22 16.462 -16.918 -12.807 1.00 42.34 H new ATOM 344 N ASP A 23 12.371 -13.653 -12.271 1.00 55.33 N ATOM 345 CA ASP A 23 10.918 -13.530 -12.296 1.00 14.41 C ATOM 346 C ASP A 23 10.257 -14.782 -11.730 1.00 35.42 C ATOM 347 O ASP A 23 10.360 -15.867 -12.305 1.00 10.42 O ATOM 348 CB ASP A 23 10.430 -13.281 -13.724 1.00 74.30 C ATOM 349 CG ASP A 23 11.161 -14.133 -14.742 1.00 63.43 C ATOM 350 OD1 ASP A 23 12.269 -13.737 -15.161 1.00 63.44 O ATOM 351 OD2 ASP A 23 10.626 -15.197 -15.119 1.00 45.24 O ATOM 0 H ASP A 23 12.758 -14.236 -13.013 1.00 55.33 H new ATOM 0 HA ASP A 23 10.639 -12.681 -11.672 1.00 14.41 H new ATOM 0 HB2 ASP A 23 9.361 -13.488 -13.781 1.00 74.30 H new ATOM 0 HB3 ASP A 23 10.564 -12.228 -13.972 1.00 74.30 H new ATOM 356 N THR A 24 9.577 -14.627 -10.598 1.00 1.13 N ATOM 357 CA THR A 24 8.901 -15.745 -9.952 1.00 60.13 C ATOM 358 C THR A 24 7.387 -15.624 -10.087 1.00 24.32 C ATOM 359 O THR A 24 6.824 -14.541 -9.926 1.00 23.33 O ATOM 360 CB THR A 24 9.267 -15.836 -8.459 1.00 33.33 C ATOM 361 OG1 THR A 24 8.652 -16.990 -7.873 1.00 40.44 O ATOM 362 CG2 THR A 24 8.822 -14.586 -7.715 1.00 54.03 C ATOM 0 H THR A 24 9.480 -13.737 -10.109 1.00 1.13 H new ATOM 0 HA THR A 24 9.236 -16.651 -10.456 1.00 60.13 H new ATOM 0 HB THR A 24 10.351 -15.921 -8.378 1.00 33.33 H new ATOM 0 HG1 THR A 24 8.891 -17.042 -6.924 1.00 40.44 H new ATOM 0 HG21 THR A 24 9.091 -14.674 -6.662 1.00 54.03 H new ATOM 0 HG22 THR A 24 9.314 -13.713 -8.144 1.00 54.03 H new ATOM 0 HG23 THR A 24 7.741 -14.474 -7.805 1.00 54.03 H new ATOM 370 N PHE A 25 6.733 -16.743 -10.382 1.00 41.52 N ATOM 371 CA PHE A 25 5.283 -16.762 -10.539 1.00 4.54 C ATOM 372 C PHE A 25 4.624 -17.534 -9.400 1.00 14.42 C ATOM 373 O PHE A 25 5.122 -18.575 -8.971 1.00 40.14 O ATOM 374 CB PHE A 25 4.902 -17.387 -11.882 1.00 2.01 C ATOM 375 CG PHE A 25 5.665 -18.642 -12.197 1.00 32.13 C ATOM 376 CD1 PHE A 25 6.894 -18.580 -12.833 1.00 23.54 C ATOM 377 CD2 PHE A 25 5.152 -19.884 -11.857 1.00 52.32 C ATOM 378 CE1 PHE A 25 7.599 -19.734 -13.123 1.00 51.54 C ATOM 379 CE2 PHE A 25 5.852 -21.040 -12.145 1.00 0.00 C ATOM 380 CZ PHE A 25 7.076 -20.965 -12.780 1.00 4.10 C ATOM 0 H PHE A 25 7.184 -17.648 -10.517 1.00 41.52 H new ATOM 0 HA PHE A 25 4.926 -15.733 -10.512 1.00 4.54 H new ATOM 0 HB2 PHE A 25 3.835 -17.611 -11.880 1.00 2.01 H new ATOM 0 HB3 PHE A 25 5.073 -16.658 -12.674 1.00 2.01 H new ATOM 0 HD1 PHE A 25 7.306 -17.620 -13.105 1.00 23.54 H new ATOM 0 HD2 PHE A 25 4.195 -19.949 -11.362 1.00 52.32 H new ATOM 0 HE1 PHE A 25 8.557 -19.672 -13.617 1.00 51.54 H new ATOM 0 HE2 PHE A 25 5.442 -22.002 -11.874 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.623 -21.868 -13.008 1.00 4.10 H new ATOM 390 N ILE A 26 3.501 -17.015 -8.914 1.00 74.23 N ATOM 391 CA ILE A 26 2.772 -17.655 -7.826 1.00 63.41 C ATOM 392 C ILE A 26 1.330 -17.948 -8.227 1.00 24.00 C ATOM 393 O ILE A 26 0.598 -17.053 -8.650 1.00 71.40 O ATOM 394 CB ILE A 26 2.773 -16.782 -6.557 1.00 64.25 C ATOM 395 CG1 ILE A 26 1.991 -17.471 -5.437 1.00 44.11 C ATOM 396 CG2 ILE A 26 2.184 -15.412 -6.857 1.00 41.12 C ATOM 397 CD1 ILE A 26 2.633 -17.325 -4.075 1.00 34.41 C ATOM 0 H ILE A 26 3.076 -16.153 -9.257 1.00 74.23 H new ATOM 0 HA ILE A 26 3.285 -18.593 -7.612 1.00 63.41 H new ATOM 0 HB ILE A 26 3.803 -16.649 -6.226 1.00 64.25 H new ATOM 0 HG12 ILE A 26 0.983 -17.058 -5.401 1.00 44.11 H new ATOM 0 HG13 ILE A 26 1.893 -18.531 -5.672 1.00 44.11 H new ATOM 0 HG21 ILE A 26 2.191 -14.806 -5.951 1.00 41.12 H new ATOM 0 HG22 ILE A 26 2.779 -14.921 -7.627 1.00 41.12 H new ATOM 0 HG23 ILE A 26 1.159 -15.526 -7.209 1.00 41.12 H new ATOM 0 HD11 ILE A 26 2.025 -17.838 -3.329 1.00 34.41 H new ATOM 0 HD12 ILE A 26 3.631 -17.764 -4.094 1.00 34.41 H new ATOM 0 HD13 ILE A 26 2.707 -16.268 -3.819 1.00 34.41 H new ATOM 409 N LYS A 27 0.928 -19.207 -8.090 1.00 12.25 N ATOM 410 CA LYS A 27 -0.428 -19.619 -8.434 1.00 2.01 C ATOM 411 C LYS A 27 -1.382 -19.377 -7.269 1.00 75.12 C ATOM 412 O LYS A 27 -1.041 -19.622 -6.112 1.00 23.12 O ATOM 413 CB LYS A 27 -0.449 -21.098 -8.826 1.00 31.11 C ATOM 414 CG LYS A 27 -0.010 -22.030 -7.710 1.00 2.45 C ATOM 415 CD LYS A 27 -1.104 -23.018 -7.345 1.00 74.52 C ATOM 416 CE LYS A 27 -0.961 -23.505 -5.911 1.00 54.02 C ATOM 417 NZ LYS A 27 -2.283 -23.654 -5.242 1.00 12.55 N ATOM 0 H LYS A 27 1.522 -19.960 -7.743 1.00 12.25 H new ATOM 0 HA LYS A 27 -0.759 -19.020 -9.282 1.00 2.01 H new ATOM 0 HB2 LYS A 27 -1.458 -21.368 -9.138 1.00 31.11 H new ATOM 0 HB3 LYS A 27 0.201 -21.246 -9.688 1.00 31.11 H new ATOM 0 HG2 LYS A 27 0.883 -22.573 -8.019 1.00 2.45 H new ATOM 0 HG3 LYS A 27 0.260 -21.445 -6.831 1.00 2.45 H new ATOM 0 HD2 LYS A 27 -2.079 -22.547 -7.475 1.00 74.52 H new ATOM 0 HD3 LYS A 27 -1.068 -23.869 -8.025 1.00 74.52 H new ATOM 0 HE2 LYS A 27 -0.440 -24.462 -5.903 1.00 54.02 H new ATOM 0 HE3 LYS A 27 -0.346 -22.802 -5.348 1.00 54.02 H new ATOM 0 HZ1 LYS A 27 -2.143 -23.988 -4.267 1.00 12.55 H new ATOM 0 HZ2 LYS A 27 -2.770 -22.735 -5.227 1.00 12.55 H new ATOM 0 HZ3 LYS A 27 -2.861 -24.343 -5.764 1.00 12.55 H new ATOM 431 N CYS A 28 -2.581 -18.896 -7.582 1.00 60.35 N ATOM 432 CA CYS A 28 -3.586 -18.622 -6.563 1.00 30.24 C ATOM 433 C CYS A 28 -4.877 -19.383 -6.853 1.00 1.51 C ATOM 434 O CYS A 28 -5.281 -19.553 -8.003 1.00 53.43 O ATOM 435 CB CYS A 28 -3.871 -17.121 -6.488 1.00 52.13 C ATOM 436 SG CYS A 28 -3.626 -16.239 -8.063 1.00 41.41 S ATOM 0 H CYS A 28 -2.880 -18.688 -8.535 1.00 60.35 H new ATOM 0 HA CYS A 28 -3.195 -18.959 -5.603 1.00 30.24 H new ATOM 0 HB2 CYS A 28 -4.899 -16.973 -6.157 1.00 52.13 H new ATOM 0 HB3 CYS A 28 -3.225 -16.677 -5.731 1.00 52.13 H new ATOM 441 N PRO A 29 -5.540 -19.851 -5.785 1.00 72.24 N ATOM 442 CA PRO A 29 -6.795 -20.600 -5.899 1.00 72.24 C ATOM 443 C PRO A 29 -7.955 -19.722 -6.357 1.00 62.10 C ATOM 444 O PRO A 29 -7.751 -18.607 -6.838 1.00 10.05 O ATOM 445 CB PRO A 29 -7.037 -21.106 -4.475 1.00 10.10 C ATOM 446 CG PRO A 29 -6.318 -20.136 -3.602 1.00 32.43 C ATOM 447 CD PRO A 29 -5.116 -19.686 -4.385 1.00 14.41 C ATOM 0 HA PRO A 29 -6.729 -21.394 -6.643 1.00 72.24 H new ATOM 0 HB2 PRO A 29 -8.101 -21.136 -4.241 1.00 10.10 H new ATOM 0 HB3 PRO A 29 -6.653 -22.118 -4.343 1.00 10.10 H new ATOM 0 HG2 PRO A 29 -6.958 -19.291 -3.349 1.00 32.43 H new ATOM 0 HG3 PRO A 29 -6.020 -20.603 -2.663 1.00 32.43 H new ATOM 0 HD2 PRO A 29 -4.856 -18.651 -4.163 1.00 14.41 H new ATOM 0 HD3 PRO A 29 -4.238 -20.291 -4.157 1.00 14.41 H new ATOM 455 N LYS A 30 -9.172 -20.231 -6.205 1.00 35.43 N ATOM 456 CA LYS A 30 -10.366 -19.493 -6.600 1.00 71.44 C ATOM 457 C LYS A 30 -11.151 -19.032 -5.377 1.00 10.23 C ATOM 458 O LYS A 30 -12.291 -18.582 -5.492 1.00 34.13 O ATOM 459 CB LYS A 30 -11.256 -20.362 -7.492 1.00 62.42 C ATOM 460 CG LYS A 30 -10.570 -20.829 -8.765 1.00 34.53 C ATOM 461 CD LYS A 30 -11.578 -21.142 -9.858 1.00 40.23 C ATOM 462 CE LYS A 30 -11.728 -19.978 -10.826 1.00 74.44 C ATOM 463 NZ LYS A 30 -12.601 -18.906 -10.273 1.00 51.14 N ATOM 0 H LYS A 30 -9.358 -21.153 -5.811 1.00 35.43 H new ATOM 0 HA LYS A 30 -10.049 -18.613 -7.159 1.00 71.44 H new ATOM 0 HB2 LYS A 30 -11.584 -21.233 -6.925 1.00 62.42 H new ATOM 0 HB3 LYS A 30 -12.151 -19.799 -7.757 1.00 62.42 H new ATOM 0 HG2 LYS A 30 -9.882 -20.058 -9.113 1.00 34.53 H new ATOM 0 HG3 LYS A 30 -9.974 -21.717 -8.554 1.00 34.53 H new ATOM 0 HD2 LYS A 30 -11.262 -22.031 -10.403 1.00 40.23 H new ATOM 0 HD3 LYS A 30 -12.545 -21.370 -9.409 1.00 40.23 H new ATOM 0 HE2 LYS A 30 -10.745 -19.565 -11.053 1.00 74.44 H new ATOM 0 HE3 LYS A 30 -12.147 -20.339 -11.766 1.00 74.44 H new ATOM 0 HZ1 LYS A 30 -12.775 -18.188 -11.005 1.00 51.14 H new ATOM 0 HZ2 LYS A 30 -13.507 -19.318 -9.970 1.00 51.14 H new ATOM 0 HZ3 LYS A 30 -12.132 -18.463 -9.457 1.00 51.14 H new ATOM 477 N PHE A 31 -10.533 -19.145 -4.206 1.00 1.42 N ATOM 478 CA PHE A 31 -11.174 -18.738 -2.961 1.00 21.14 C ATOM 479 C PHE A 31 -10.979 -17.246 -2.710 1.00 43.44 C ATOM 480 O PHE A 31 -10.255 -16.572 -3.443 1.00 44.25 O ATOM 481 CB PHE A 31 -10.611 -19.542 -1.786 1.00 42.54 C ATOM 482 CG PHE A 31 -11.645 -19.908 -0.760 1.00 44.22 C ATOM 483 CD1 PHE A 31 -11.578 -19.393 0.524 1.00 4.13 C ATOM 484 CD2 PHE A 31 -12.683 -20.768 -1.080 1.00 50.30 C ATOM 485 CE1 PHE A 31 -12.528 -19.728 1.471 1.00 5.40 C ATOM 486 CE2 PHE A 31 -13.636 -21.106 -0.138 1.00 1.43 C ATOM 487 CZ PHE A 31 -13.557 -20.586 1.140 1.00 74.03 C ATOM 0 H PHE A 31 -9.589 -19.515 -4.093 1.00 1.42 H new ATOM 0 HA PHE A 31 -12.242 -18.937 -3.050 1.00 21.14 H new ATOM 0 HB2 PHE A 31 -10.151 -20.453 -2.167 1.00 42.54 H new ATOM 0 HB3 PHE A 31 -9.822 -18.963 -1.305 1.00 42.54 H new ATOM 0 HD1 PHE A 31 -10.774 -18.722 0.789 1.00 4.13 H new ATOM 0 HD2 PHE A 31 -12.748 -21.179 -2.077 1.00 50.30 H new ATOM 0 HE1 PHE A 31 -12.465 -19.319 2.468 1.00 5.40 H new ATOM 0 HE2 PHE A 31 -14.442 -21.776 -0.400 1.00 1.43 H new ATOM 0 HZ PHE A 31 -14.299 -20.851 1.878 1.00 74.03 H new ATOM 497 N ASP A 32 -11.630 -16.736 -1.671 1.00 31.23 N ATOM 498 CA ASP A 32 -11.529 -15.324 -1.322 1.00 43.33 C ATOM 499 C ASP A 32 -10.085 -14.944 -1.009 1.00 41.41 C ATOM 500 O ASP A 32 -9.269 -15.797 -0.664 1.00 32.14 O ATOM 501 CB ASP A 32 -12.424 -15.007 -0.124 1.00 12.43 C ATOM 502 CG ASP A 32 -12.171 -15.933 1.050 1.00 43.25 C ATOM 503 OD1 ASP A 32 -13.155 -16.408 1.654 1.00 22.11 O ATOM 504 OD2 ASP A 32 -10.988 -16.183 1.363 1.00 51.15 O ATOM 0 H ASP A 32 -12.234 -17.280 -1.055 1.00 31.23 H new ATOM 0 HA ASP A 32 -11.863 -14.739 -2.179 1.00 43.33 H new ATOM 0 HB2 ASP A 32 -12.257 -13.976 0.188 1.00 12.43 H new ATOM 0 HB3 ASP A 32 -13.469 -15.084 -0.425 1.00 12.43 H new ATOM 509 N ASN A 33 -9.777 -13.657 -1.134 1.00 2.34 N ATOM 510 CA ASN A 33 -8.431 -13.164 -0.865 1.00 42.43 C ATOM 511 C ASN A 33 -7.395 -13.943 -1.670 1.00 74.14 C ATOM 512 O ASN A 33 -6.218 -13.986 -1.313 1.00 31.13 O ATOM 513 CB ASN A 33 -8.115 -13.267 0.628 1.00 34.33 C ATOM 514 CG ASN A 33 -6.897 -12.454 1.020 1.00 42.13 C ATOM 515 OD1 ASN A 33 -6.477 -11.554 0.292 1.00 72.23 O ATOM 516 ND2 ASN A 33 -6.322 -12.768 2.175 1.00 13.10 N ATOM 0 H ASN A 33 -10.441 -12.937 -1.420 1.00 2.34 H new ATOM 0 HA ASN A 33 -8.388 -12.117 -1.167 1.00 42.43 H new ATOM 0 HB2 ASN A 33 -8.976 -12.926 1.203 1.00 34.33 H new ATOM 0 HB3 ASN A 33 -7.950 -14.312 0.890 1.00 34.33 H new ATOM 0 HD21 ASN A 33 -5.498 -12.256 2.491 1.00 13.10 H new ATOM 0 HD22 ASN A 33 -6.704 -13.521 2.747 1.00 13.10 H new ATOM 523 N LYS A 34 -7.842 -14.558 -2.760 1.00 71.12 N ATOM 524 CA LYS A 34 -6.956 -15.335 -3.619 1.00 2.14 C ATOM 525 C LYS A 34 -7.456 -15.335 -5.059 1.00 74.34 C ATOM 526 O LYS A 34 -7.356 -16.341 -5.762 1.00 63.05 O ATOM 527 CB LYS A 34 -6.846 -16.772 -3.105 1.00 62.42 C ATOM 528 CG LYS A 34 -5.799 -16.952 -2.020 1.00 24.30 C ATOM 529 CD LYS A 34 -6.423 -17.413 -0.713 1.00 62.05 C ATOM 530 CE LYS A 34 -5.841 -16.665 0.476 1.00 32.24 C ATOM 531 NZ LYS A 34 -4.693 -17.395 1.083 1.00 54.21 N ATOM 0 H LYS A 34 -8.814 -14.533 -3.070 1.00 71.12 H new ATOM 0 HA LYS A 34 -5.970 -14.871 -3.597 1.00 2.14 H new ATOM 0 HB2 LYS A 34 -7.816 -17.086 -2.718 1.00 62.42 H new ATOM 0 HB3 LYS A 34 -6.608 -17.430 -3.940 1.00 62.42 H new ATOM 0 HG2 LYS A 34 -5.057 -17.680 -2.347 1.00 24.30 H new ATOM 0 HG3 LYS A 34 -5.273 -16.011 -1.861 1.00 24.30 H new ATOM 0 HD2 LYS A 34 -7.501 -17.259 -0.749 1.00 62.05 H new ATOM 0 HD3 LYS A 34 -6.258 -18.483 -0.587 1.00 62.05 H new ATOM 0 HE2 LYS A 34 -5.514 -15.675 0.158 1.00 32.24 H new ATOM 0 HE3 LYS A 34 -6.617 -16.518 1.228 1.00 32.24 H new ATOM 0 HZ1 LYS A 34 -4.324 -16.853 1.890 1.00 54.21 H new ATOM 0 HZ2 LYS A 34 -5.010 -18.330 1.410 1.00 54.21 H new ATOM 0 HZ3 LYS A 34 -3.942 -17.513 0.373 1.00 54.21 H new ATOM 545 N LYS A 35 -7.995 -14.201 -5.494 1.00 72.21 N ATOM 546 CA LYS A 35 -8.509 -14.069 -6.852 1.00 53.11 C ATOM 547 C LYS A 35 -7.431 -13.541 -7.793 1.00 11.51 C ATOM 548 O LYS A 35 -6.478 -12.892 -7.360 1.00 32.03 O ATOM 549 CB LYS A 35 -9.721 -13.134 -6.872 1.00 31.51 C ATOM 550 CG LYS A 35 -9.353 -11.661 -6.870 1.00 1.13 C ATOM 551 CD LYS A 35 -10.589 -10.777 -6.838 1.00 22.43 C ATOM 552 CE LYS A 35 -11.031 -10.387 -8.240 1.00 34.24 C ATOM 553 NZ LYS A 35 -12.358 -10.969 -8.585 1.00 30.14 N ATOM 0 H LYS A 35 -8.087 -13.359 -4.925 1.00 72.21 H new ATOM 0 HA LYS A 35 -8.814 -15.057 -7.196 1.00 53.11 H new ATOM 0 HB2 LYS A 35 -10.320 -13.349 -7.757 1.00 31.51 H new ATOM 0 HB3 LYS A 35 -10.346 -13.345 -6.004 1.00 31.51 H new ATOM 0 HG2 LYS A 35 -8.726 -11.443 -6.005 1.00 1.13 H new ATOM 0 HG3 LYS A 35 -8.763 -11.431 -7.757 1.00 1.13 H new ATOM 0 HD2 LYS A 35 -11.400 -11.301 -6.332 1.00 22.43 H new ATOM 0 HD3 LYS A 35 -10.380 -9.878 -6.258 1.00 22.43 H new ATOM 0 HE2 LYS A 35 -11.080 -9.301 -8.316 1.00 34.24 H new ATOM 0 HE3 LYS A 35 -10.288 -10.724 -8.962 1.00 34.24 H new ATOM 0 HZ1 LYS A 35 -12.624 -10.680 -9.548 1.00 30.14 H new ATOM 0 HZ2 LYS A 35 -12.305 -12.007 -8.537 1.00 30.14 H new ATOM 0 HZ3 LYS A 35 -13.073 -10.627 -7.911 1.00 30.14 H new ATOM 567 N CYS A 36 -7.588 -13.821 -9.082 1.00 54.53 N ATOM 568 CA CYS A 36 -6.630 -13.373 -10.085 1.00 45.10 C ATOM 569 C CYS A 36 -7.314 -12.519 -11.149 1.00 63.41 C ATOM 570 O CYS A 36 -8.400 -12.852 -11.625 1.00 63.21 O ATOM 571 CB CYS A 36 -5.947 -14.575 -10.741 1.00 11.01 C ATOM 572 SG CYS A 36 -4.165 -14.346 -11.041 1.00 1.04 S ATOM 0 H CYS A 36 -8.371 -14.357 -9.457 1.00 54.53 H new ATOM 0 HA CYS A 36 -5.877 -12.764 -9.585 1.00 45.10 H new ATOM 0 HB2 CYS A 36 -6.088 -15.450 -10.107 1.00 11.01 H new ATOM 0 HB3 CYS A 36 -6.440 -14.786 -11.690 1.00 11.01 H new ATOM 577 N THR A 37 -6.670 -11.416 -11.519 1.00 34.32 N ATOM 578 CA THR A 37 -7.216 -10.514 -12.525 1.00 61.33 C ATOM 579 C THR A 37 -6.150 -10.111 -13.538 1.00 10.14 C ATOM 580 O THR A 37 -5.032 -10.626 -13.517 1.00 31.32 O ATOM 581 CB THR A 37 -7.804 -9.244 -11.882 1.00 24.11 C ATOM 582 OG1 THR A 37 -8.033 -9.463 -10.486 1.00 22.45 O ATOM 583 CG2 THR A 37 -9.107 -8.848 -12.559 1.00 31.11 C ATOM 0 H THR A 37 -5.770 -11.126 -11.137 1.00 34.32 H new ATOM 0 HA THR A 37 -8.013 -11.055 -13.036 1.00 61.33 H new ATOM 0 HB THR A 37 -7.086 -8.433 -12.009 1.00 24.11 H new ATOM 0 HG1 THR A 37 -8.405 -8.650 -10.084 1.00 22.45 H new ATOM 0 HG21 THR A 37 -9.503 -7.949 -12.088 1.00 31.11 H new ATOM 0 HG22 THR A 37 -8.923 -8.653 -13.616 1.00 31.11 H new ATOM 0 HG23 THR A 37 -9.830 -9.658 -12.460 1.00 31.11 H new ATOM 591 N LYS A 38 -6.502 -9.185 -14.423 1.00 73.24 N ATOM 592 CA LYS A 38 -5.575 -8.710 -15.444 1.00 14.03 C ATOM 593 C LYS A 38 -4.234 -8.330 -14.826 1.00 2.25 C ATOM 594 O LYS A 38 -4.164 -7.949 -13.657 1.00 1.30 O ATOM 595 CB LYS A 38 -6.169 -7.507 -16.180 1.00 43.14 C ATOM 596 CG LYS A 38 -6.172 -7.660 -17.692 1.00 30.25 C ATOM 597 CD LYS A 38 -7.275 -6.836 -18.333 1.00 53.42 C ATOM 598 CE LYS A 38 -8.572 -7.623 -18.436 1.00 33.55 C ATOM 599 NZ LYS A 38 -9.705 -6.770 -18.889 1.00 73.22 N ATOM 0 H LYS A 38 -7.423 -8.748 -14.454 1.00 73.24 H new ATOM 0 HA LYS A 38 -5.411 -9.519 -16.156 1.00 14.03 H new ATOM 0 HB2 LYS A 38 -7.192 -7.350 -15.837 1.00 43.14 H new ATOM 0 HB3 LYS A 38 -5.604 -6.614 -15.915 1.00 43.14 H new ATOM 0 HG2 LYS A 38 -5.206 -7.351 -18.092 1.00 30.25 H new ATOM 0 HG3 LYS A 38 -6.303 -8.710 -17.952 1.00 30.25 H new ATOM 0 HD2 LYS A 38 -7.442 -5.932 -17.747 1.00 53.42 H new ATOM 0 HD3 LYS A 38 -6.962 -6.518 -19.327 1.00 53.42 H new ATOM 0 HE2 LYS A 38 -8.440 -8.451 -19.133 1.00 33.55 H new ATOM 0 HE3 LYS A 38 -8.811 -8.058 -17.465 1.00 33.55 H new ATOM 0 HZ1 LYS A 38 -10.570 -7.344 -18.946 1.00 73.22 H new ATOM 0 HZ2 LYS A 38 -9.848 -5.994 -18.211 1.00 73.22 H new ATOM 0 HZ3 LYS A 38 -9.489 -6.375 -19.827 1.00 73.22 H new ATOM 613 N ASP A 39 -3.172 -8.435 -15.617 1.00 11.30 N ATOM 614 CA ASP A 39 -1.833 -8.099 -15.148 1.00 24.21 C ATOM 615 C ASP A 39 -1.802 -6.696 -14.551 1.00 4.23 C ATOM 616 O ASP A 39 -1.428 -6.511 -13.393 1.00 60.52 O ATOM 617 CB ASP A 39 -0.827 -8.201 -16.296 1.00 2.14 C ATOM 618 CG ASP A 39 -1.416 -7.764 -17.622 1.00 50.42 C ATOM 619 OD1 ASP A 39 -1.424 -6.545 -17.895 1.00 51.24 O ATOM 620 OD2 ASP A 39 -1.868 -8.640 -18.388 1.00 33.22 O ATOM 0 H ASP A 39 -3.212 -8.750 -16.586 1.00 11.30 H new ATOM 0 HA ASP A 39 -1.558 -8.811 -14.370 1.00 24.21 H new ATOM 0 HB2 ASP A 39 0.044 -7.586 -16.068 1.00 2.14 H new ATOM 0 HB3 ASP A 39 -0.477 -9.230 -16.379 1.00 2.14 H new ATOM 625 N ASN A 40 -2.196 -5.709 -15.349 1.00 61.55 N ATOM 626 CA ASN A 40 -2.212 -4.322 -14.900 1.00 64.02 C ATOM 627 C ASN A 40 -3.497 -4.011 -14.139 1.00 61.23 C ATOM 628 O ASN A 40 -3.685 -2.900 -13.647 1.00 12.31 O ATOM 629 CB ASN A 40 -2.071 -3.376 -16.094 1.00 52.14 C ATOM 630 CG ASN A 40 -0.641 -3.276 -16.588 1.00 22.20 C ATOM 631 OD1 ASN A 40 -0.186 -2.207 -16.995 1.00 61.11 O ATOM 632 ND2 ASN A 40 0.076 -4.394 -16.554 1.00 51.30 N ATOM 0 H ASN A 40 -2.509 -5.844 -16.310 1.00 61.55 H new ATOM 0 HA ASN A 40 -1.368 -4.175 -14.227 1.00 64.02 H new ATOM 0 HB2 ASN A 40 -2.709 -3.723 -16.906 1.00 52.14 H new ATOM 0 HB3 ASN A 40 -2.425 -2.384 -15.812 1.00 52.14 H new ATOM 0 HD21 ASN A 40 1.045 -4.389 -16.873 1.00 51.30 H new ATOM 0 HD22 ASN A 40 -0.342 -5.258 -16.209 1.00 51.30 H new ATOM 639 N ASN A 41 -4.378 -5.002 -14.047 1.00 60.01 N ATOM 640 CA ASN A 41 -5.646 -4.835 -13.346 1.00 42.30 C ATOM 641 C ASN A 41 -5.427 -4.228 -11.964 1.00 0.25 C ATOM 642 O ASN A 41 -5.517 -3.013 -11.785 1.00 1.10 O ATOM 643 CB ASN A 41 -6.363 -6.180 -13.217 1.00 25.30 C ATOM 644 CG ASN A 41 -7.710 -6.054 -12.532 1.00 63.40 C ATOM 645 OD1 ASN A 41 -8.705 -5.691 -13.158 1.00 54.12 O ATOM 646 ND2 ASN A 41 -7.746 -6.355 -11.239 1.00 72.11 N ATOM 0 H ASN A 41 -4.237 -5.929 -14.449 1.00 60.01 H new ATOM 0 HA ASN A 41 -6.268 -4.155 -13.928 1.00 42.30 H new ATOM 0 HB2 ASN A 41 -6.502 -6.611 -14.208 1.00 25.30 H new ATOM 0 HB3 ASN A 41 -5.735 -6.871 -12.654 1.00 25.30 H new ATOM 0 HD21 ASN A 41 -8.624 -6.289 -10.724 1.00 72.11 H new ATOM 0 HD22 ASN A 41 -6.895 -6.652 -10.761 1.00 72.11 H new ATOM 653 N LYS A 42 -5.138 -5.082 -10.987 1.00 54.14 N ATOM 654 CA LYS A 42 -4.904 -4.632 -9.620 1.00 53.35 C ATOM 655 C LYS A 42 -4.000 -5.607 -8.874 1.00 34.24 C ATOM 656 O LYS A 42 -4.173 -5.837 -7.676 1.00 70.23 O ATOM 657 CB LYS A 42 -6.233 -4.480 -8.877 1.00 13.00 C ATOM 658 CG LYS A 42 -7.042 -3.271 -9.316 1.00 64.43 C ATOM 659 CD LYS A 42 -7.856 -2.698 -8.169 1.00 31.22 C ATOM 660 CE LYS A 42 -9.081 -3.550 -7.875 1.00 32.32 C ATOM 661 NZ LYS A 42 -9.665 -3.241 -6.540 1.00 51.54 N ATOM 0 H LYS A 42 -5.060 -6.091 -11.117 1.00 54.14 H new ATOM 0 HA LYS A 42 -4.406 -3.663 -9.663 1.00 53.35 H new ATOM 0 HB2 LYS A 42 -6.829 -5.380 -9.029 1.00 13.00 H new ATOM 0 HB3 LYS A 42 -6.035 -4.405 -7.808 1.00 13.00 H new ATOM 0 HG2 LYS A 42 -6.371 -2.505 -9.705 1.00 64.43 H new ATOM 0 HG3 LYS A 42 -7.709 -3.555 -10.130 1.00 64.43 H new ATOM 0 HD2 LYS A 42 -7.234 -2.633 -7.276 1.00 31.22 H new ATOM 0 HD3 LYS A 42 -8.168 -1.683 -8.414 1.00 31.22 H new ATOM 0 HE2 LYS A 42 -9.832 -3.384 -8.647 1.00 32.32 H new ATOM 0 HE3 LYS A 42 -8.808 -4.605 -7.917 1.00 32.32 H new ATOM 0 HZ1 LYS A 42 -10.498 -3.843 -6.378 1.00 51.54 H new ATOM 0 HZ2 LYS A 42 -8.957 -3.423 -5.801 1.00 51.54 H new ATOM 0 HZ3 LYS A 42 -9.949 -2.241 -6.508 1.00 51.54 H new ATOM 675 N CYS A 43 -3.035 -6.177 -9.587 1.00 74.43 N ATOM 676 CA CYS A 43 -2.103 -7.127 -8.993 1.00 31.45 C ATOM 677 C CYS A 43 -1.000 -6.401 -8.228 1.00 13.03 C ATOM 678 O CYS A 43 -0.326 -5.525 -8.770 1.00 41.20 O ATOM 679 CB CYS A 43 -1.488 -8.016 -10.075 1.00 63.02 C ATOM 680 SG CYS A 43 -0.228 -9.177 -9.457 1.00 24.23 S ATOM 0 H CYS A 43 -2.878 -5.997 -10.579 1.00 74.43 H new ATOM 0 HA CYS A 43 -2.657 -7.751 -8.292 1.00 31.45 H new ATOM 0 HB2 CYS A 43 -2.283 -8.583 -10.559 1.00 63.02 H new ATOM 0 HB3 CYS A 43 -1.038 -7.382 -10.839 1.00 63.02 H new ATOM 685 N THR A 44 -0.822 -6.772 -6.963 1.00 43.54 N ATOM 686 CA THR A 44 0.198 -6.156 -6.123 1.00 54.23 C ATOM 687 C THR A 44 0.706 -7.133 -5.070 1.00 34.25 C ATOM 688 O THR A 44 0.092 -8.172 -4.824 1.00 53.22 O ATOM 689 CB THR A 44 -0.340 -4.895 -5.421 1.00 1.23 C ATOM 690 OG1 THR A 44 -1.614 -4.535 -5.967 1.00 44.11 O ATOM 691 CG2 THR A 44 0.631 -3.734 -5.576 1.00 14.31 C ATOM 0 H THR A 44 -1.371 -7.496 -6.498 1.00 43.54 H new ATOM 0 HA THR A 44 1.021 -5.874 -6.780 1.00 54.23 H new ATOM 0 HB THR A 44 -0.451 -5.116 -4.359 1.00 1.23 H new ATOM 0 HG1 THR A 44 -1.949 -3.733 -5.514 1.00 44.11 H new ATOM 0 HG21 THR A 44 0.230 -2.855 -5.072 1.00 14.31 H new ATOM 0 HG22 THR A 44 1.590 -4.000 -5.132 1.00 14.31 H new ATOM 0 HG23 THR A 44 0.769 -3.514 -6.635 1.00 14.31 H new ATOM 699 N VAL A 45 1.831 -6.794 -4.448 1.00 34.31 N ATOM 700 CA VAL A 45 2.420 -7.642 -3.418 1.00 44.44 C ATOM 701 C VAL A 45 2.189 -7.059 -2.028 1.00 63.35 C ATOM 702 O VAL A 45 2.617 -5.944 -1.733 1.00 4.44 O ATOM 703 CB VAL A 45 3.933 -7.825 -3.641 1.00 44.01 C ATOM 704 CG1 VAL A 45 4.638 -6.477 -3.657 1.00 61.11 C ATOM 705 CG2 VAL A 45 4.523 -8.732 -2.571 1.00 50.42 C ATOM 0 H VAL A 45 2.353 -5.939 -4.639 1.00 34.31 H new ATOM 0 HA VAL A 45 1.929 -8.613 -3.488 1.00 44.44 H new ATOM 0 HB VAL A 45 4.085 -8.299 -4.611 1.00 44.01 H new ATOM 0 HG11 VAL A 45 5.706 -6.627 -3.816 1.00 61.11 H new ATOM 0 HG12 VAL A 45 4.234 -5.865 -4.463 1.00 61.11 H new ATOM 0 HG13 VAL A 45 4.480 -5.972 -2.704 1.00 61.11 H new ATOM 0 HG21 VAL A 45 5.593 -8.850 -2.744 1.00 50.42 H new ATOM 0 HG22 VAL A 45 4.361 -8.289 -1.588 1.00 50.42 H new ATOM 0 HG23 VAL A 45 4.038 -9.707 -2.613 1.00 50.42 H new ATOM 715 N ASP A 46 1.510 -7.822 -1.179 1.00 63.20 N ATOM 716 CA ASP A 46 1.223 -7.383 0.182 1.00 41.14 C ATOM 717 C ASP A 46 1.360 -8.540 1.166 1.00 2.14 C ATOM 718 O ASP A 46 0.964 -9.669 0.874 1.00 3.15 O ATOM 719 CB ASP A 46 -0.185 -6.792 0.263 1.00 51.21 C ATOM 720 CG ASP A 46 -0.512 -5.909 -0.925 1.00 70.15 C ATOM 721 OD1 ASP A 46 -0.103 -4.729 -0.919 1.00 11.23 O ATOM 722 OD2 ASP A 46 -1.176 -6.399 -1.863 1.00 0.42 O ATOM 0 H ASP A 46 1.148 -8.747 -1.409 1.00 63.20 H new ATOM 0 HA ASP A 46 1.947 -6.614 0.450 1.00 41.14 H new ATOM 0 HB2 ASP A 46 -0.913 -7.601 0.321 1.00 51.21 H new ATOM 0 HB3 ASP A 46 -0.280 -6.211 1.181 1.00 51.21 H new ATOM 727 N THR A 47 1.925 -8.252 2.335 1.00 0.01 N ATOM 728 CA THR A 47 2.117 -9.268 3.362 1.00 13.12 C ATOM 729 C THR A 47 1.528 -8.820 4.695 1.00 24.02 C ATOM 730 O THR A 47 1.431 -9.606 5.638 1.00 63.54 O ATOM 731 CB THR A 47 3.609 -9.595 3.557 1.00 63.42 C ATOM 732 OG1 THR A 47 4.373 -9.068 2.466 1.00 73.50 O ATOM 733 CG2 THR A 47 3.825 -11.098 3.655 1.00 43.04 C ATOM 0 H THR A 47 2.258 -7.323 2.594 1.00 0.01 H new ATOM 0 HA THR A 47 1.598 -10.164 3.021 1.00 13.12 H new ATOM 0 HB THR A 47 3.941 -9.135 4.488 1.00 63.42 H new ATOM 0 HG1 THR A 47 5.321 -9.279 2.598 1.00 73.50 H new ATOM 0 HG21 THR A 47 4.886 -11.305 3.792 1.00 43.04 H new ATOM 0 HG22 THR A 47 3.266 -11.491 4.504 1.00 43.04 H new ATOM 0 HG23 THR A 47 3.478 -11.576 2.739 1.00 43.04 H new ATOM 741 N TYR A 48 1.137 -7.553 4.768 1.00 55.15 N ATOM 742 CA TYR A 48 0.559 -7.000 5.987 1.00 52.13 C ATOM 743 C TYR A 48 -0.906 -7.403 6.127 1.00 40.32 C ATOM 744 O TYR A 48 -1.386 -7.667 7.228 1.00 2.13 O ATOM 745 CB TYR A 48 0.682 -5.475 5.989 1.00 65.33 C ATOM 746 CG TYR A 48 2.013 -4.976 6.506 1.00 33.40 C ATOM 747 CD1 TYR A 48 2.152 -4.546 7.820 1.00 51.42 C ATOM 748 CD2 TYR A 48 3.130 -4.935 5.681 1.00 10.43 C ATOM 749 CE1 TYR A 48 3.365 -4.088 8.297 1.00 60.31 C ATOM 750 CE2 TYR A 48 4.347 -4.480 6.150 1.00 23.32 C ATOM 751 CZ TYR A 48 4.460 -4.058 7.458 1.00 12.04 C ATOM 752 OH TYR A 48 5.670 -3.603 7.929 1.00 64.32 O ATOM 0 H TYR A 48 1.210 -6.889 3.997 1.00 55.15 H new ATOM 0 HA TYR A 48 1.111 -7.404 6.836 1.00 52.13 H new ATOM 0 HB2 TYR A 48 0.534 -5.106 4.974 1.00 65.33 H new ATOM 0 HB3 TYR A 48 -0.117 -5.055 6.601 1.00 65.33 H new ATOM 0 HD1 TYR A 48 1.297 -4.570 8.480 1.00 51.42 H new ATOM 0 HD2 TYR A 48 3.045 -5.264 4.656 1.00 10.43 H new ATOM 0 HE1 TYR A 48 3.456 -3.755 9.321 1.00 60.31 H new ATOM 0 HE2 TYR A 48 5.206 -4.455 5.496 1.00 23.32 H new ATOM 0 HH TYR A 48 6.338 -3.648 7.213 1.00 64.32 H new ATOM 762 N ASN A 49 -1.611 -7.448 5.001 1.00 42.31 N ATOM 763 CA ASN A 49 -3.021 -7.818 4.996 1.00 33.45 C ATOM 764 C ASN A 49 -3.189 -9.319 4.776 1.00 41.32 C ATOM 765 O ASN A 49 -4.271 -9.788 4.425 1.00 43.40 O ATOM 766 CB ASN A 49 -3.770 -7.045 3.909 1.00 1.22 C ATOM 767 CG ASN A 49 -4.882 -6.183 4.475 1.00 75.25 C ATOM 768 OD1 ASN A 49 -4.660 -5.377 5.378 1.00 51.33 O ATOM 769 ND2 ASN A 49 -6.088 -6.351 3.944 1.00 72.00 N ATOM 0 H ASN A 49 -1.228 -7.233 4.080 1.00 42.31 H new ATOM 0 HA ASN A 49 -3.441 -7.562 5.969 1.00 33.45 H new ATOM 0 HB2 ASN A 49 -3.067 -6.415 3.365 1.00 1.22 H new ATOM 0 HB3 ASN A 49 -4.190 -7.749 3.190 1.00 1.22 H new ATOM 0 HD21 ASN A 49 -6.876 -5.800 4.284 1.00 72.00 H new ATOM 0 HD22 ASN A 49 -6.226 -7.031 3.197 1.00 72.00 H new ATOM 776 N ASN A 50 -2.110 -10.066 4.985 1.00 62.14 N ATOM 777 CA ASN A 50 -2.137 -11.514 4.809 1.00 50.43 C ATOM 778 C ASN A 50 -2.780 -11.888 3.476 1.00 3.45 C ATOM 779 O ASN A 50 -3.295 -12.993 3.313 1.00 32.11 O ATOM 780 CB ASN A 50 -2.900 -12.174 5.959 1.00 42.21 C ATOM 781 CG ASN A 50 -4.384 -11.865 5.921 1.00 10.20 C ATOM 782 OD1 ASN A 50 -4.862 -10.975 6.625 1.00 53.25 O ATOM 783 ND2 ASN A 50 -5.121 -12.601 5.097 1.00 24.01 N ATOM 0 H ASN A 50 -1.206 -9.693 5.276 1.00 62.14 H new ATOM 0 HA ASN A 50 -1.108 -11.875 4.810 1.00 50.43 H new ATOM 0 HB2 ASN A 50 -2.755 -13.253 5.915 1.00 42.21 H new ATOM 0 HB3 ASN A 50 -2.485 -11.835 6.908 1.00 42.21 H new ATOM 0 HD21 ASN A 50 -6.126 -12.439 5.029 1.00 24.01 H new ATOM 0 HD22 ASN A 50 -4.682 -13.328 4.532 1.00 24.01 H new ATOM 790 N ALA A 51 -2.744 -10.958 2.527 1.00 32.40 N ATOM 791 CA ALA A 51 -3.320 -11.191 1.208 1.00 33.15 C ATOM 792 C ALA A 51 -2.243 -11.567 0.197 1.00 2.20 C ATOM 793 O ALA A 51 -1.131 -11.040 0.235 1.00 42.23 O ATOM 794 CB ALA A 51 -4.080 -9.959 0.740 1.00 74.12 C ATOM 0 H ALA A 51 -2.322 -10.037 2.647 1.00 32.40 H new ATOM 0 HA ALA A 51 -4.016 -12.027 1.285 1.00 33.15 H new ATOM 0 HB1 ALA A 51 -4.505 -10.146 -0.246 1.00 74.12 H new ATOM 0 HB2 ALA A 51 -4.882 -9.737 1.444 1.00 74.12 H new ATOM 0 HB3 ALA A 51 -3.399 -9.110 0.686 1.00 74.12 H new ATOM 800 N VAL A 52 -2.579 -12.482 -0.707 1.00 10.14 N ATOM 801 CA VAL A 52 -1.640 -12.928 -1.729 1.00 30.01 C ATOM 802 C VAL A 52 -1.617 -11.966 -2.911 1.00 43.22 C ATOM 803 O VAL A 52 -2.574 -11.227 -3.143 1.00 31.24 O ATOM 804 CB VAL A 52 -1.991 -14.339 -2.236 1.00 75.14 C ATOM 805 CG1 VAL A 52 -0.839 -14.919 -3.042 1.00 72.41 C ATOM 806 CG2 VAL A 52 -2.350 -15.250 -1.072 1.00 13.32 C ATOM 0 H VAL A 52 -3.495 -12.929 -0.752 1.00 10.14 H new ATOM 0 HA VAL A 52 -0.654 -12.952 -1.265 1.00 30.01 H new ATOM 0 HB VAL A 52 -2.860 -14.265 -2.890 1.00 75.14 H new ATOM 0 HG11 VAL A 52 -1.106 -15.916 -3.392 1.00 72.41 H new ATOM 0 HG12 VAL A 52 -0.634 -14.277 -3.899 1.00 72.41 H new ATOM 0 HG13 VAL A 52 0.050 -14.980 -2.414 1.00 72.41 H new ATOM 0 HG21 VAL A 52 -2.595 -16.243 -1.449 1.00 13.32 H new ATOM 0 HG22 VAL A 52 -1.503 -15.320 -0.390 1.00 13.32 H new ATOM 0 HG23 VAL A 52 -3.210 -14.841 -0.542 1.00 13.32 H new ATOM 816 N ASP A 53 -0.517 -11.980 -3.657 1.00 34.22 N ATOM 817 CA ASP A 53 -0.369 -11.110 -4.817 1.00 52.34 C ATOM 818 C ASP A 53 -1.011 -11.736 -6.052 1.00 0.24 C ATOM 819 O ASP A 53 -0.403 -12.566 -6.727 1.00 64.32 O ATOM 820 CB ASP A 53 1.110 -10.827 -5.084 1.00 61.22 C ATOM 821 CG ASP A 53 1.900 -12.091 -5.360 1.00 63.24 C ATOM 822 OD1 ASP A 53 2.476 -12.202 -6.463 1.00 63.21 O ATOM 823 OD2 ASP A 53 1.943 -12.969 -4.473 1.00 64.15 O ATOM 0 H ASP A 53 0.285 -12.585 -3.478 1.00 34.22 H new ATOM 0 HA ASP A 53 -0.878 -10.170 -4.602 1.00 52.34 H new ATOM 0 HB2 ASP A 53 1.200 -10.152 -5.935 1.00 61.22 H new ATOM 0 HB3 ASP A 53 1.540 -10.314 -4.224 1.00 61.22 H new ATOM 828 N CYS A 54 -2.244 -11.333 -6.340 1.00 0.11 N ATOM 829 CA CYS A 54 -2.970 -11.855 -7.491 1.00 41.34 C ATOM 830 C CYS A 54 -4.132 -10.938 -7.863 1.00 30.12 C ATOM 831 O CYS A 54 -5.025 -10.691 -7.052 1.00 60.10 O ATOM 832 CB CYS A 54 -3.491 -13.263 -7.197 1.00 44.11 C ATOM 833 SG CYS A 54 -2.361 -14.596 -7.711 1.00 64.01 S ATOM 0 H CYS A 54 -2.761 -10.646 -5.792 1.00 0.11 H new ATOM 0 HA CYS A 54 -2.280 -11.899 -8.334 1.00 41.34 H new ATOM 0 HB2 CYS A 54 -3.679 -13.353 -6.127 1.00 44.11 H new ATOM 0 HB3 CYS A 54 -4.448 -13.398 -7.702 1.00 44.11 H new ATOM 838 N ASP A 55 -4.113 -10.437 -9.093 1.00 73.41 N ATOM 839 CA ASP A 55 -5.166 -9.549 -9.573 1.00 65.23 C ATOM 840 C ASP A 55 -4.844 -9.032 -10.972 1.00 2.11 C ATOM 841 O ASP A 55 -4.377 -7.904 -11.135 1.00 13.40 O ATOM 842 CB ASP A 55 -5.349 -8.374 -8.611 1.00 71.43 C ATOM 843 CG ASP A 55 -6.586 -8.522 -7.747 1.00 4.05 C ATOM 844 OD1 ASP A 55 -7.230 -9.590 -7.810 1.00 13.12 O ATOM 845 OD2 ASP A 55 -6.908 -7.570 -7.006 1.00 11.02 O ATOM 0 H ASP A 55 -3.380 -10.630 -9.776 1.00 73.41 H new ATOM 0 HA ASP A 55 -6.095 -10.118 -9.620 1.00 65.23 H new ATOM 0 HB2 ASP A 55 -4.470 -8.291 -7.971 1.00 71.43 H new ATOM 0 HB3 ASP A 55 -5.416 -7.448 -9.182 1.00 71.43 H new TER 850 ASP A 55