USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 418 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 2 LYS NZ :NH3+ -126:sc= 0.0438 (180deg=-0.664) USER MOD Set 1.2: A 44 THR OG1 : rot -135:sc= -0.201 USER MOD Set 2.1: A 16 TYR OH : rot -77:sc= 0.011 USER MOD Set 2.2: A 18 ASN : amide:sc= -0.177 K(o=0.68,f=-0.68!) USER MOD Set 2.3: A 24 THR OG1 : rot 118:sc= 0.844 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.317 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.0889 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -4.32 K(o=-4.3,f=-7.1!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -150:sc= -0.27 (180deg=-1.26) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0053) USER MOD Single : A 33 ASN : amide:sc= -0.106 X(o=-0.11,f=-0.005) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -114:sc= -0.179 (180deg=-1.3) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.177) USER MOD Single : A 40 ASN : amide:sc= -0.573 K(o=-0.57,f=-2.6!) USER MOD Single : A 41 ASN : amide:sc= -0.31 K(o=-0.31,f=1) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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= -0.0552 K(o=-0.055,f=-0.84) USER MOD Single : A 50 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.547 -0.559 -3.317 1.00 61.00 N ATOM 2 CA ALA A 1 1.913 -1.188 -2.054 1.00 63.23 C ATOM 3 C ALA A 1 3.428 -1.226 -1.879 1.00 34.42 C ATOM 4 O ALA A 1 4.061 -2.261 -2.086 1.00 64.43 O ATOM 5 CB ALA A 1 1.336 -2.594 -1.978 1.00 14.32 C ATOM 0 H1 ALA A 1 0.511 -0.546 -3.411 1.00 61.00 H new ATOM 0 H2 ALA A 1 1.909 0.416 -3.337 1.00 61.00 H new ATOM 0 H3 ALA A 1 1.959 -1.097 -4.105 1.00 61.00 H new ATOM 0 HA ALA A 1 1.494 -0.591 -1.244 1.00 63.23 H new ATOM 0 HB1 ALA A 1 1.617 -3.052 -1.030 1.00 14.32 H new ATOM 0 HB2 ALA A 1 0.249 -2.546 -2.050 1.00 14.32 H new ATOM 0 HB3 ALA A 1 1.728 -3.193 -2.800 1.00 14.32 H new ATOM 11 N LYS A 2 4.003 -0.092 -1.496 1.00 40.41 N ATOM 12 CA LYS A 2 5.443 0.006 -1.292 1.00 24.41 C ATOM 13 C LYS A 2 5.820 -0.403 0.129 1.00 44.14 C ATOM 14 O LYS A 2 5.094 -0.116 1.081 1.00 60.34 O ATOM 15 CB LYS A 2 5.923 1.432 -1.568 1.00 3.31 C ATOM 16 CG LYS A 2 7.195 1.497 -2.396 1.00 21.21 C ATOM 17 CD LYS A 2 8.362 2.035 -1.585 1.00 31.23 C ATOM 18 CE LYS A 2 8.361 3.555 -1.548 1.00 41.42 C ATOM 19 NZ LYS A 2 9.732 4.115 -1.704 1.00 65.42 N ATOM 0 H LYS A 2 3.493 0.774 -1.320 1.00 40.41 H new ATOM 0 HA LYS A 2 5.930 -0.675 -1.989 1.00 24.41 H new ATOM 0 HB2 LYS A 2 5.134 1.978 -2.086 1.00 3.31 H new ATOM 0 HB3 LYS A 2 6.091 1.940 -0.618 1.00 3.31 H new ATOM 0 HG2 LYS A 2 7.438 0.502 -2.769 1.00 21.21 H new ATOM 0 HG3 LYS A 2 7.032 2.133 -3.266 1.00 21.21 H new ATOM 0 HD2 LYS A 2 8.310 1.645 -0.568 1.00 31.23 H new ATOM 0 HD3 LYS A 2 9.299 1.681 -2.015 1.00 31.23 H new ATOM 0 HE2 LYS A 2 7.720 3.937 -2.343 1.00 41.42 H new ATOM 0 HE3 LYS A 2 7.935 3.895 -0.604 1.00 41.42 H new ATOM 0 HZ1 LYS A 2 9.935 4.760 -0.914 1.00 65.42 H new ATOM 0 HZ2 LYS A 2 10.425 3.340 -1.705 1.00 65.42 H new ATOM 0 HZ3 LYS A 2 9.794 4.637 -2.602 1.00 65.42 H new ATOM 33 N TYR A 3 6.960 -1.072 0.264 1.00 11.21 N ATOM 34 CA TYR A 3 7.432 -1.520 1.569 1.00 65.24 C ATOM 35 C TYR A 3 8.792 -0.910 1.894 1.00 24.35 C ATOM 36 O TYR A 3 9.587 -0.618 1.000 1.00 75.14 O ATOM 37 CB TYR A 3 7.524 -3.047 1.604 1.00 11.32 C ATOM 38 CG TYR A 3 6.187 -3.737 1.459 1.00 55.14 C ATOM 39 CD1 TYR A 3 5.919 -4.553 0.366 1.00 24.11 C ATOM 40 CD2 TYR A 3 5.190 -3.572 2.412 1.00 31.45 C ATOM 41 CE1 TYR A 3 4.699 -5.185 0.228 1.00 32.34 C ATOM 42 CE2 TYR A 3 3.967 -4.202 2.284 1.00 40.23 C ATOM 43 CZ TYR A 3 3.726 -5.007 1.190 1.00 41.10 C ATOM 44 OH TYR A 3 2.509 -5.635 1.057 1.00 13.54 O ATOM 0 H TYR A 3 7.574 -1.316 -0.513 1.00 11.21 H new ATOM 0 HA TYR A 3 6.716 -1.188 2.321 1.00 65.24 H new ATOM 0 HB2 TYR A 3 8.185 -3.381 0.804 1.00 11.32 H new ATOM 0 HB3 TYR A 3 7.982 -3.354 2.545 1.00 11.32 H new ATOM 0 HD1 TYR A 3 6.678 -4.695 -0.389 1.00 24.11 H new ATOM 0 HD2 TYR A 3 5.374 -2.940 3.268 1.00 31.45 H new ATOM 0 HE1 TYR A 3 4.508 -5.815 -0.628 1.00 32.34 H new ATOM 0 HE2 TYR A 3 3.204 -4.065 3.036 1.00 40.23 H new ATOM 0 HH TYR A 3 1.938 -5.406 1.820 1.00 13.54 H new ATOM 54 N THR A 4 9.055 -0.721 3.184 1.00 42.01 N ATOM 55 CA THR A 4 10.318 -0.146 3.630 1.00 13.12 C ATOM 56 C THR A 4 11.051 -1.094 4.573 1.00 51.44 C ATOM 57 O THR A 4 10.448 -1.684 5.468 1.00 60.24 O ATOM 58 CB THR A 4 10.100 1.202 4.343 1.00 1.21 C ATOM 59 OG1 THR A 4 9.392 2.102 3.483 1.00 4.43 O ATOM 60 CG2 THR A 4 11.429 1.820 4.749 1.00 5.32 C ATOM 0 H THR A 4 8.410 -0.958 3.938 1.00 42.01 H new ATOM 0 HA THR A 4 10.924 0.016 2.739 1.00 13.12 H new ATOM 0 HB THR A 4 9.512 1.022 5.243 1.00 1.21 H new ATOM 0 HG1 THR A 4 9.256 2.956 3.944 1.00 4.43 H new ATOM 0 HG21 THR A 4 11.250 2.771 5.251 1.00 5.32 H new ATOM 0 HG22 THR A 4 11.952 1.145 5.427 1.00 5.32 H new ATOM 0 HG23 THR A 4 12.039 1.987 3.861 1.00 5.32 H new ATOM 68 N GLY A 5 12.357 -1.234 4.366 1.00 51.15 N ATOM 69 CA GLY A 5 13.151 -2.111 5.205 1.00 21.25 C ATOM 70 C GLY A 5 14.635 -1.818 5.110 1.00 22.11 C ATOM 71 O GLY A 5 15.038 -0.765 4.616 1.00 55.41 O ATOM 0 H GLY A 5 12.879 -0.755 3.632 1.00 51.15 H new ATOM 0 HA2 GLY A 5 12.829 -2.007 6.241 1.00 21.25 H new ATOM 0 HA3 GLY A 5 12.969 -3.146 4.917 1.00 21.25 H new ATOM 75 N LYS A 6 15.453 -2.751 5.586 1.00 72.32 N ATOM 76 CA LYS A 6 16.901 -2.589 5.553 1.00 64.01 C ATOM 77 C LYS A 6 17.586 -3.892 5.154 1.00 71.44 C ATOM 78 O LYS A 6 17.007 -4.972 5.276 1.00 61.30 O ATOM 79 CB LYS A 6 17.415 -2.129 6.919 1.00 12.41 C ATOM 80 CG LYS A 6 16.534 -1.081 7.578 1.00 23.13 C ATOM 81 CD LYS A 6 15.498 -1.717 8.490 1.00 63.00 C ATOM 82 CE LYS A 6 15.397 -0.981 9.817 1.00 53.30 C ATOM 83 NZ LYS A 6 14.169 -1.361 10.570 1.00 64.03 N ATOM 0 H LYS A 6 15.137 -3.628 6.000 1.00 72.32 H new ATOM 0 HA LYS A 6 17.139 -1.830 4.807 1.00 64.01 H new ATOM 0 HB2 LYS A 6 17.493 -2.993 7.579 1.00 12.41 H new ATOM 0 HB3 LYS A 6 18.421 -1.725 6.803 1.00 12.41 H new ATOM 0 HG2 LYS A 6 17.154 -0.393 8.154 1.00 23.13 H new ATOM 0 HG3 LYS A 6 16.032 -0.492 6.811 1.00 23.13 H new ATOM 0 HD2 LYS A 6 14.526 -1.714 7.996 1.00 63.00 H new ATOM 0 HD3 LYS A 6 15.761 -2.759 8.670 1.00 63.00 H new ATOM 0 HE2 LYS A 6 16.277 -1.201 10.422 1.00 53.30 H new ATOM 0 HE3 LYS A 6 15.394 0.094 9.637 1.00 53.30 H new ATOM 0 HZ1 LYS A 6 14.137 -0.838 11.468 1.00 64.03 H new ATOM 0 HZ2 LYS A 6 13.328 -1.128 10.004 1.00 64.03 H new ATOM 0 HZ3 LYS A 6 14.183 -2.383 10.764 1.00 64.03 H new ATOM 97 N CYS A 7 18.822 -3.785 4.677 1.00 13.52 N ATOM 98 CA CYS A 7 19.586 -4.954 4.261 1.00 61.01 C ATOM 99 C CYS A 7 20.820 -5.139 5.140 1.00 52.52 C ATOM 100 O CYS A 7 20.957 -4.495 6.181 1.00 41.33 O ATOM 101 CB CYS A 7 20.006 -4.820 2.796 1.00 74.03 C ATOM 102 SG CYS A 7 19.041 -3.594 1.855 1.00 2.44 S ATOM 0 H CYS A 7 19.316 -2.899 4.569 1.00 13.52 H new ATOM 0 HA CYS A 7 18.948 -5.831 4.371 1.00 61.01 H new ATOM 0 HB2 CYS A 7 21.060 -4.546 2.755 1.00 74.03 H new ATOM 0 HB3 CYS A 7 19.910 -5.792 2.311 1.00 74.03 H new ATOM 107 N THR A 8 21.717 -6.023 4.713 1.00 14.45 N ATOM 108 CA THR A 8 22.938 -6.293 5.461 1.00 62.23 C ATOM 109 C THR A 8 24.139 -6.407 4.529 1.00 42.53 C ATOM 110 O THR A 8 24.127 -7.184 3.574 1.00 34.33 O ATOM 111 CB THR A 8 22.818 -7.589 6.284 1.00 33.41 C ATOM 112 OG1 THR A 8 21.438 -7.900 6.510 1.00 2.43 O ATOM 113 CG2 THR A 8 23.537 -7.452 7.617 1.00 22.44 C ATOM 0 H THR A 8 21.620 -6.564 3.853 1.00 14.45 H new ATOM 0 HA THR A 8 23.085 -5.453 6.139 1.00 62.23 H new ATOM 0 HB THR A 8 23.284 -8.396 5.719 1.00 33.41 H new ATOM 0 HG1 THR A 8 21.370 -8.726 7.032 1.00 2.43 H new ATOM 0 HG21 THR A 8 23.438 -8.380 8.181 1.00 22.44 H new ATOM 0 HG22 THR A 8 24.593 -7.245 7.441 1.00 22.44 H new ATOM 0 HG23 THR A 8 23.096 -6.633 8.186 1.00 22.44 H new ATOM 121 N LYS A 9 25.177 -5.626 4.811 1.00 20.41 N ATOM 122 CA LYS A 9 26.388 -5.640 3.999 1.00 22.05 C ATOM 123 C LYS A 9 27.046 -7.016 4.026 1.00 74.20 C ATOM 124 O LYS A 9 27.890 -7.327 3.186 1.00 31.51 O ATOM 125 CB LYS A 9 27.374 -4.582 4.500 1.00 24.33 C ATOM 126 CG LYS A 9 27.689 -4.697 5.982 1.00 63.52 C ATOM 127 CD LYS A 9 29.105 -5.198 6.214 1.00 60.34 C ATOM 128 CE LYS A 9 29.160 -6.209 7.349 1.00 72.01 C ATOM 129 NZ LYS A 9 30.555 -6.640 7.641 1.00 10.10 N ATOM 0 H LYS A 9 25.203 -4.975 5.596 1.00 20.41 H new ATOM 0 HA LYS A 9 26.109 -5.411 2.971 1.00 22.05 H new ATOM 0 HB2 LYS A 9 28.301 -4.664 3.933 1.00 24.33 H new ATOM 0 HB3 LYS A 9 26.964 -3.592 4.300 1.00 24.33 H new ATOM 0 HG2 LYS A 9 27.564 -3.725 6.458 1.00 63.52 H new ATOM 0 HG3 LYS A 9 26.980 -5.377 6.454 1.00 63.52 H new ATOM 0 HD2 LYS A 9 29.485 -5.655 5.300 1.00 60.34 H new ATOM 0 HD3 LYS A 9 29.757 -4.355 6.444 1.00 60.34 H new ATOM 0 HE2 LYS A 9 28.720 -5.773 8.246 1.00 72.01 H new ATOM 0 HE3 LYS A 9 28.558 -7.080 7.089 1.00 72.01 H new ATOM 0 HZ1 LYS A 9 30.550 -7.329 8.420 1.00 10.10 H new ATOM 0 HZ2 LYS A 9 30.967 -7.079 6.793 1.00 10.10 H new ATOM 0 HZ3 LYS A 9 31.124 -5.813 7.914 1.00 10.10 H new ATOM 143 N SER A 10 26.652 -7.837 4.995 1.00 53.43 N ATOM 144 CA SER A 10 27.205 -9.179 5.132 1.00 54.05 C ATOM 145 C SER A 10 27.170 -9.919 3.798 1.00 73.40 C ATOM 146 O SER A 10 28.197 -10.087 3.140 1.00 52.21 O ATOM 147 CB SER A 10 26.427 -9.969 6.187 1.00 44.54 C ATOM 148 OG SER A 10 26.498 -11.361 5.936 1.00 73.45 O ATOM 0 H SER A 10 25.952 -7.596 5.696 1.00 53.43 H new ATOM 0 HA SER A 10 28.243 -9.087 5.450 1.00 54.05 H new ATOM 0 HB2 SER A 10 26.829 -9.754 7.177 1.00 44.54 H new ATOM 0 HB3 SER A 10 25.385 -9.649 6.190 1.00 44.54 H new ATOM 0 HG SER A 10 25.995 -11.844 6.625 1.00 73.45 H new ATOM 154 N LYS A 11 25.980 -10.361 3.405 1.00 71.31 N ATOM 155 CA LYS A 11 25.808 -11.083 2.150 1.00 73.12 C ATOM 156 C LYS A 11 24.695 -10.460 1.312 1.00 24.32 C ATOM 157 O LYS A 11 24.214 -11.065 0.355 1.00 44.43 O ATOM 158 CB LYS A 11 25.491 -12.555 2.423 1.00 23.15 C ATOM 159 CG LYS A 11 26.720 -13.448 2.442 1.00 32.10 C ATOM 160 CD LYS A 11 26.340 -14.918 2.507 1.00 51.13 C ATOM 161 CE LYS A 11 26.052 -15.357 3.934 1.00 1.12 C ATOM 162 NZ LYS A 11 25.249 -16.610 3.978 1.00 64.52 N ATOM 0 H LYS A 11 25.120 -10.232 3.938 1.00 71.31 H new ATOM 0 HA LYS A 11 26.741 -11.016 1.591 1.00 73.12 H new ATOM 0 HB2 LYS A 11 24.978 -12.636 3.382 1.00 23.15 H new ATOM 0 HB3 LYS A 11 24.801 -12.917 1.661 1.00 23.15 H new ATOM 0 HG2 LYS A 11 27.318 -13.265 1.549 1.00 32.10 H new ATOM 0 HG3 LYS A 11 27.342 -13.194 3.300 1.00 32.10 H new ATOM 0 HD2 LYS A 11 25.462 -15.096 1.886 1.00 51.13 H new ATOM 0 HD3 LYS A 11 27.148 -15.522 2.096 1.00 51.13 H new ATOM 0 HE2 LYS A 11 26.992 -15.510 4.464 1.00 1.12 H new ATOM 0 HE3 LYS A 11 25.517 -14.564 4.457 1.00 1.12 H new ATOM 0 HZ1 LYS A 11 25.074 -16.876 4.968 1.00 64.52 H new ATOM 0 HZ2 LYS A 11 24.341 -16.457 3.495 1.00 64.52 H new ATOM 0 HZ3 LYS A 11 25.770 -17.373 3.502 1.00 64.52 H new ATOM 176 N ASN A 12 24.293 -9.248 1.679 1.00 53.01 N ATOM 177 CA ASN A 12 23.237 -8.543 0.960 1.00 24.11 C ATOM 178 C ASN A 12 21.900 -9.262 1.115 1.00 45.35 C ATOM 179 O ASN A 12 21.764 -10.425 0.739 1.00 74.34 O ATOM 180 CB ASN A 12 23.595 -8.421 -0.522 1.00 63.14 C ATOM 181 CG ASN A 12 22.849 -7.292 -1.206 1.00 72.04 C ATOM 182 OD1 ASN A 12 23.001 -6.125 -0.846 1.00 50.32 O ATOM 183 ND2 ASN A 12 22.036 -7.636 -2.199 1.00 3.02 N ATOM 0 H ASN A 12 24.682 -8.733 2.469 1.00 53.01 H new ATOM 0 HA ASN A 12 23.144 -7.545 1.388 1.00 24.11 H new ATOM 0 HB2 ASN A 12 24.668 -8.257 -0.621 1.00 63.14 H new ATOM 0 HB3 ASN A 12 23.368 -9.360 -1.026 1.00 63.14 H new ATOM 0 HD21 ASN A 12 21.507 -6.920 -2.696 1.00 3.02 H new ATOM 0 HD22 ASN A 12 21.941 -8.616 -2.464 1.00 3.02 H new ATOM 190 N GLU A 13 20.918 -8.559 1.670 1.00 72.24 N ATOM 191 CA GLU A 13 19.592 -9.131 1.874 1.00 51.24 C ATOM 192 C GLU A 13 18.656 -8.116 2.525 1.00 24.30 C ATOM 193 O GLU A 13 18.611 -7.993 3.749 1.00 20.34 O ATOM 194 CB GLU A 13 19.682 -10.388 2.741 1.00 61.11 C ATOM 195 CG GLU A 13 18.889 -11.563 2.194 1.00 62.12 C ATOM 196 CD GLU A 13 18.758 -12.695 3.195 1.00 52.25 C ATOM 197 OE1 GLU A 13 18.356 -12.424 4.346 1.00 63.22 O ATOM 198 OE2 GLU A 13 19.057 -13.850 2.827 1.00 34.11 O ATOM 0 H GLU A 13 21.015 -7.594 1.986 1.00 72.24 H new ATOM 0 HA GLU A 13 19.186 -9.400 0.899 1.00 51.24 H new ATOM 0 HB2 GLU A 13 20.728 -10.679 2.836 1.00 61.11 H new ATOM 0 HB3 GLU A 13 19.324 -10.154 3.744 1.00 61.11 H new ATOM 0 HG2 GLU A 13 17.895 -11.222 1.904 1.00 62.12 H new ATOM 0 HG3 GLU A 13 19.374 -11.935 1.292 1.00 62.12 H new ATOM 205 N CYS A 14 17.912 -7.391 1.698 1.00 54.24 N ATOM 206 CA CYS A 14 16.978 -6.386 2.191 1.00 55.13 C ATOM 207 C CYS A 14 15.661 -7.029 2.617 1.00 60.45 C ATOM 208 O CYS A 14 14.893 -7.509 1.782 1.00 31.24 O ATOM 209 CB CYS A 14 16.717 -5.330 1.115 1.00 41.23 C ATOM 210 SG CYS A 14 17.605 -3.762 1.382 1.00 51.33 S ATOM 0 H CYS A 14 17.937 -7.480 0.682 1.00 54.24 H new ATOM 0 HA CYS A 14 17.426 -5.906 3.061 1.00 55.13 H new ATOM 0 HB2 CYS A 14 17.003 -5.737 0.145 1.00 41.23 H new ATOM 0 HB3 CYS A 14 15.647 -5.127 1.072 1.00 41.23 H new ATOM 215 N LYS A 15 15.407 -7.036 3.921 1.00 54.34 N ATOM 216 CA LYS A 15 14.183 -7.618 4.459 1.00 22.02 C ATOM 217 C LYS A 15 13.009 -6.658 4.303 1.00 54.45 C ATOM 218 O LYS A 15 13.195 -5.444 4.205 1.00 60.40 O ATOM 219 CB LYS A 15 14.371 -7.975 5.936 1.00 53.44 C ATOM 220 CG LYS A 15 13.179 -8.693 6.544 1.00 54.11 C ATOM 221 CD LYS A 15 12.245 -7.724 7.251 1.00 61.45 C ATOM 222 CE LYS A 15 12.660 -7.506 8.698 1.00 74.24 C ATOM 223 NZ LYS A 15 11.542 -7.783 9.642 1.00 23.24 N ATOM 0 H LYS A 15 16.033 -6.645 4.625 1.00 54.34 H new ATOM 0 HA LYS A 15 13.964 -8.525 3.896 1.00 22.02 H new ATOM 0 HB2 LYS A 15 15.255 -8.604 6.039 1.00 53.44 H new ATOM 0 HB3 LYS A 15 14.561 -7.062 6.500 1.00 53.44 H new ATOM 0 HG2 LYS A 15 12.633 -9.221 5.762 1.00 54.11 H new ATOM 0 HG3 LYS A 15 13.528 -9.445 7.252 1.00 54.11 H new ATOM 0 HD2 LYS A 15 12.242 -6.770 6.724 1.00 61.45 H new ATOM 0 HD3 LYS A 15 11.226 -8.109 7.218 1.00 61.45 H new ATOM 0 HE2 LYS A 15 13.505 -8.153 8.935 1.00 74.24 H new ATOM 0 HE3 LYS A 15 12.999 -6.478 8.828 1.00 74.24 H new ATOM 0 HZ1 LYS A 15 11.864 -7.623 10.618 1.00 23.24 H new ATOM 0 HZ2 LYS A 15 10.745 -7.149 9.432 1.00 23.24 H new ATOM 0 HZ3 LYS A 15 11.235 -8.771 9.536 1.00 23.24 H new ATOM 237 N TYR A 16 11.800 -7.208 4.281 1.00 53.55 N ATOM 238 CA TYR A 16 10.595 -6.399 4.135 1.00 71.31 C ATOM 239 C TYR A 16 9.353 -7.200 4.514 1.00 53.20 C ATOM 240 O TYR A 16 9.450 -8.328 4.997 1.00 74.44 O ATOM 241 CB TYR A 16 10.468 -5.890 2.698 1.00 0.43 C ATOM 242 CG TYR A 16 9.980 -6.938 1.725 1.00 73.24 C ATOM 243 CD1 TYR A 16 8.700 -6.874 1.188 1.00 15.41 C ATOM 244 CD2 TYR A 16 10.798 -7.994 1.342 1.00 73.01 C ATOM 245 CE1 TYR A 16 8.249 -7.830 0.299 1.00 53.33 C ATOM 246 CE2 TYR A 16 10.356 -8.954 0.452 1.00 12.31 C ATOM 247 CZ TYR A 16 9.081 -8.867 -0.067 1.00 34.44 C ATOM 248 OH TYR A 16 8.636 -9.822 -0.952 1.00 62.32 O ATOM 0 H TYR A 16 11.628 -8.210 4.362 1.00 53.55 H new ATOM 0 HA TYR A 16 10.676 -5.547 4.809 1.00 71.31 H new ATOM 0 HB2 TYR A 16 9.782 -5.043 2.681 1.00 0.43 H new ATOM 0 HB3 TYR A 16 11.438 -5.521 2.365 1.00 0.43 H new ATOM 0 HD1 TYR A 16 8.046 -6.062 1.471 1.00 15.41 H new ATOM 0 HD2 TYR A 16 11.797 -8.066 1.747 1.00 73.01 H new ATOM 0 HE1 TYR A 16 7.250 -7.766 -0.107 1.00 53.33 H new ATOM 0 HE2 TYR A 16 11.005 -9.768 0.164 1.00 12.31 H new ATOM 0 HH TYR A 16 8.039 -10.445 -0.488 1.00 62.32 H new ATOM 258 N LYS A 17 8.184 -6.607 4.291 1.00 25.42 N ATOM 259 CA LYS A 17 6.921 -7.263 4.606 1.00 30.35 C ATOM 260 C LYS A 17 6.026 -7.341 3.374 1.00 71.12 C ATOM 261 O LYS A 17 5.904 -6.375 2.622 1.00 11.11 O ATOM 262 CB LYS A 17 6.199 -6.513 5.728 1.00 52.33 C ATOM 263 CG LYS A 17 6.025 -5.029 5.453 1.00 70.13 C ATOM 264 CD LYS A 17 5.632 -4.271 6.710 1.00 63.22 C ATOM 265 CE LYS A 17 6.855 -3.792 7.477 1.00 64.23 C ATOM 266 NZ LYS A 17 7.410 -4.857 8.358 1.00 72.13 N ATOM 0 H LYS A 17 8.086 -5.673 3.893 1.00 25.42 H new ATOM 0 HA LYS A 17 7.140 -8.278 4.938 1.00 30.35 H new ATOM 0 HB2 LYS A 17 5.218 -6.963 5.882 1.00 52.33 H new ATOM 0 HB3 LYS A 17 6.757 -6.639 6.656 1.00 52.33 H new ATOM 0 HG2 LYS A 17 6.954 -4.620 5.056 1.00 70.13 H new ATOM 0 HG3 LYS A 17 5.262 -4.887 4.688 1.00 70.13 H new ATOM 0 HD2 LYS A 17 5.012 -3.416 6.442 1.00 63.22 H new ATOM 0 HD3 LYS A 17 5.028 -4.914 7.350 1.00 63.22 H new ATOM 0 HE2 LYS A 17 7.621 -3.468 6.773 1.00 64.23 H new ATOM 0 HE3 LYS A 17 6.588 -2.924 8.080 1.00 64.23 H new ATOM 0 HZ1 LYS A 17 7.859 -4.421 9.189 1.00 72.13 H new ATOM 0 HZ2 LYS A 17 6.642 -5.485 8.669 1.00 72.13 H new ATOM 0 HZ3 LYS A 17 8.117 -5.409 7.832 1.00 72.13 H new ATOM 280 N ASN A 18 5.401 -8.497 3.174 1.00 51.12 N ATOM 281 CA ASN A 18 4.516 -8.700 2.032 1.00 0.24 C ATOM 282 C ASN A 18 3.181 -9.289 2.477 1.00 13.43 C ATOM 283 O ASN A 18 2.124 -8.910 1.972 1.00 41.54 O ATOM 284 CB ASN A 18 5.176 -9.623 1.006 1.00 5.42 C ATOM 285 CG ASN A 18 6.079 -10.655 1.654 1.00 44.24 C ATOM 286 OD1 ASN A 18 7.295 -10.473 1.729 1.00 13.41 O ATOM 287 ND2 ASN A 18 5.488 -11.746 2.124 1.00 34.33 N ATOM 0 H ASN A 18 5.491 -9.307 3.787 1.00 51.12 H new ATOM 0 HA ASN A 18 4.330 -7.730 1.571 1.00 0.24 H new ATOM 0 HB2 ASN A 18 4.404 -10.131 0.429 1.00 5.42 H new ATOM 0 HB3 ASN A 18 5.757 -9.025 0.304 1.00 5.42 H new ATOM 0 HD21 ASN A 18 6.044 -12.476 2.569 1.00 34.33 H new ATOM 0 HD22 ASN A 18 4.477 -11.855 2.040 1.00 34.33 H new ATOM 294 N ASP A 19 3.236 -10.216 3.426 1.00 25.44 N ATOM 295 CA ASP A 19 2.032 -10.857 3.941 1.00 12.23 C ATOM 296 C ASP A 19 1.549 -10.165 5.212 1.00 1.41 C ATOM 297 O ASP A 19 0.960 -10.796 6.089 1.00 2.21 O ATOM 298 CB ASP A 19 2.295 -12.337 4.221 1.00 62.32 C ATOM 299 CG ASP A 19 1.228 -13.237 3.629 1.00 63.03 C ATOM 300 OD1 ASP A 19 0.073 -13.178 4.101 1.00 63.43 O ATOM 301 OD2 ASP A 19 1.548 -13.999 2.693 1.00 71.12 O ATOM 0 H ASP A 19 4.103 -10.541 3.855 1.00 25.44 H new ATOM 0 HA ASP A 19 1.253 -10.772 3.183 1.00 12.23 H new ATOM 0 HB2 ASP A 19 3.267 -12.614 3.813 1.00 62.32 H new ATOM 0 HB3 ASP A 19 2.344 -12.497 5.298 1.00 62.32 H new ATOM 306 N ALA A 20 1.804 -8.863 5.304 1.00 31.54 N ATOM 307 CA ALA A 20 1.395 -8.085 6.467 1.00 33.51 C ATOM 308 C ALA A 20 2.259 -8.415 7.680 1.00 53.23 C ATOM 309 O ALA A 20 1.746 -8.663 8.770 1.00 3.13 O ATOM 310 CB ALA A 20 -0.073 -8.335 6.779 1.00 34.22 C ATOM 0 H ALA A 20 2.292 -8.326 4.587 1.00 31.54 H new ATOM 0 HA ALA A 20 1.531 -7.029 6.233 1.00 33.51 H new ATOM 0 HB1 ALA A 20 -0.365 -7.748 7.650 1.00 34.22 H new ATOM 0 HB2 ALA A 20 -0.682 -8.043 5.923 1.00 34.22 H new ATOM 0 HB3 ALA A 20 -0.225 -9.394 6.988 1.00 34.22 H new ATOM 316 N GLY A 21 3.574 -8.416 7.481 1.00 15.13 N ATOM 317 CA GLY A 21 4.487 -8.717 8.568 1.00 64.14 C ATOM 318 C GLY A 21 5.459 -9.827 8.217 1.00 13.13 C ATOM 319 O GLY A 21 6.532 -9.934 8.811 1.00 12.03 O ATOM 0 H GLY A 21 4.023 -8.214 6.587 1.00 15.13 H new ATOM 0 HA2 GLY A 21 5.045 -7.818 8.829 1.00 64.14 H new ATOM 0 HA3 GLY A 21 3.915 -9.004 9.450 1.00 64.14 H new ATOM 323 N LYS A 22 5.082 -10.657 7.251 1.00 62.23 N ATOM 324 CA LYS A 22 5.927 -11.765 6.821 1.00 32.53 C ATOM 325 C LYS A 22 7.342 -11.285 6.518 1.00 63.11 C ATOM 326 O LYS A 22 7.593 -10.680 5.475 1.00 35.13 O ATOM 327 CB LYS A 22 5.329 -12.439 5.584 1.00 23.40 C ATOM 328 CG LYS A 22 4.619 -13.747 5.887 1.00 33.11 C ATOM 329 CD LYS A 22 5.586 -14.802 6.398 1.00 13.34 C ATOM 330 CE LYS A 22 5.244 -15.230 7.817 1.00 20.13 C ATOM 331 NZ LYS A 22 4.140 -16.229 7.845 1.00 51.15 N ATOM 0 H LYS A 22 4.196 -10.584 6.751 1.00 62.23 H new ATOM 0 HA LYS A 22 5.975 -12.489 7.634 1.00 32.53 H new ATOM 0 HB2 LYS A 22 4.625 -11.754 5.112 1.00 23.40 H new ATOM 0 HB3 LYS A 22 6.124 -12.626 4.862 1.00 23.40 H new ATOM 0 HG2 LYS A 22 3.840 -13.576 6.630 1.00 33.11 H new ATOM 0 HG3 LYS A 22 4.125 -14.111 4.986 1.00 33.11 H new ATOM 0 HD2 LYS A 22 5.561 -15.670 5.739 1.00 13.34 H new ATOM 0 HD3 LYS A 22 6.603 -14.410 6.370 1.00 13.34 H new ATOM 0 HE2 LYS A 22 6.129 -15.654 8.292 1.00 20.13 H new ATOM 0 HE3 LYS A 22 4.957 -14.355 8.401 1.00 20.13 H new ATOM 0 HZ1 LYS A 22 3.937 -16.495 8.830 1.00 51.15 H new ATOM 0 HZ2 LYS A 22 3.288 -15.816 7.415 1.00 51.15 H new ATOM 0 HZ3 LYS A 22 4.423 -17.074 7.310 1.00 51.15 H new ATOM 345 N ASP A 23 8.264 -11.559 7.434 1.00 23.41 N ATOM 346 CA ASP A 23 9.656 -11.157 7.263 1.00 34.31 C ATOM 347 C ASP A 23 10.283 -11.867 6.068 1.00 63.15 C ATOM 348 O ASP A 23 10.781 -12.987 6.187 1.00 32.41 O ATOM 349 CB ASP A 23 10.456 -11.461 8.530 1.00 21.34 C ATOM 350 CG ASP A 23 10.161 -12.841 9.085 1.00 75.01 C ATOM 351 OD1 ASP A 23 11.031 -13.728 8.965 1.00 64.34 O ATOM 352 OD2 ASP A 23 9.059 -13.033 9.640 1.00 73.42 O ATOM 0 H ASP A 23 8.073 -12.058 8.303 1.00 23.41 H new ATOM 0 HA ASP A 23 9.679 -10.083 7.078 1.00 34.31 H new ATOM 0 HB2 ASP A 23 11.521 -11.381 8.312 1.00 21.34 H new ATOM 0 HB3 ASP A 23 10.229 -10.712 9.288 1.00 21.34 H new ATOM 357 N THR A 24 10.256 -11.208 4.913 1.00 31.21 N ATOM 358 CA THR A 24 10.820 -11.776 3.695 1.00 32.42 C ATOM 359 C THR A 24 12.123 -11.082 3.316 1.00 14.43 C ATOM 360 O THR A 24 12.199 -9.853 3.294 1.00 51.12 O ATOM 361 CB THR A 24 9.833 -11.671 2.517 1.00 43.41 C ATOM 362 OG1 THR A 24 8.641 -12.408 2.809 1.00 52.43 O ATOM 363 CG2 THR A 24 10.461 -12.199 1.236 1.00 4.11 C ATOM 0 H THR A 24 9.849 -10.280 4.796 1.00 31.21 H new ATOM 0 HA THR A 24 11.019 -12.828 3.900 1.00 32.42 H new ATOM 0 HB THR A 24 9.583 -10.620 2.374 1.00 43.41 H new ATOM 0 HG1 THR A 24 7.876 -11.796 2.835 1.00 52.43 H new ATOM 0 HG21 THR A 24 9.745 -12.115 0.418 1.00 4.11 H new ATOM 0 HG22 THR A 24 11.352 -11.616 1.000 1.00 4.11 H new ATOM 0 HG23 THR A 24 10.737 -13.245 1.370 1.00 4.11 H new ATOM 371 N PHE A 25 13.146 -11.875 3.018 1.00 20.24 N ATOM 372 CA PHE A 25 14.447 -11.336 2.640 1.00 10.32 C ATOM 373 C PHE A 25 14.621 -11.348 1.124 1.00 23.44 C ATOM 374 O PHE A 25 14.448 -12.382 0.478 1.00 64.11 O ATOM 375 CB PHE A 25 15.568 -12.141 3.301 1.00 41.34 C ATOM 376 CG PHE A 25 15.284 -12.503 4.730 1.00 32.32 C ATOM 377 CD1 PHE A 25 15.277 -13.829 5.134 1.00 10.54 C ATOM 378 CD2 PHE A 25 15.023 -11.519 5.670 1.00 52.24 C ATOM 379 CE1 PHE A 25 15.016 -14.166 6.449 1.00 0.33 C ATOM 380 CE2 PHE A 25 14.762 -11.850 6.986 1.00 53.12 C ATOM 381 CZ PHE A 25 14.757 -13.175 7.376 1.00 40.11 C ATOM 0 H PHE A 25 13.099 -12.894 3.031 1.00 20.24 H new ATOM 0 HA PHE A 25 14.499 -10.303 2.985 1.00 10.32 H new ATOM 0 HB2 PHE A 25 15.734 -13.054 2.729 1.00 41.34 H new ATOM 0 HB3 PHE A 25 16.492 -11.565 3.257 1.00 41.34 H new ATOM 0 HD1 PHE A 25 15.478 -14.608 4.413 1.00 10.54 H new ATOM 0 HD2 PHE A 25 15.024 -10.481 5.371 1.00 52.24 H new ATOM 0 HE1 PHE A 25 15.015 -15.203 6.751 1.00 0.33 H new ATOM 0 HE2 PHE A 25 14.562 -11.073 7.709 1.00 53.12 H new ATOM 0 HZ PHE A 25 14.551 -13.436 8.404 1.00 40.11 H new ATOM 391 N ILE A 26 14.964 -10.193 0.565 1.00 70.14 N ATOM 392 CA ILE A 26 15.162 -10.071 -0.874 1.00 62.13 C ATOM 393 C ILE A 26 16.392 -9.227 -1.190 1.00 63.12 C ATOM 394 O ILE A 26 16.511 -8.088 -0.738 1.00 32.34 O ATOM 395 CB ILE A 26 13.934 -9.445 -1.561 1.00 11.14 C ATOM 396 CG1 ILE A 26 14.202 -9.249 -3.054 1.00 74.23 C ATOM 397 CG2 ILE A 26 13.578 -8.120 -0.903 1.00 35.22 C ATOM 398 CD1 ILE A 26 14.566 -10.528 -3.776 1.00 0.05 C ATOM 0 H ILE A 26 15.111 -9.329 1.086 1.00 70.14 H new ATOM 0 HA ILE A 26 15.308 -11.080 -1.259 1.00 62.13 H new ATOM 0 HB ILE A 26 13.088 -10.123 -1.449 1.00 11.14 H new ATOM 0 HG12 ILE A 26 13.316 -8.818 -3.520 1.00 74.23 H new ATOM 0 HG13 ILE A 26 15.010 -8.529 -3.178 1.00 74.23 H new ATOM 0 HG21 ILE A 26 12.708 -7.689 -1.399 1.00 35.22 H new ATOM 0 HG22 ILE A 26 13.350 -8.286 0.150 1.00 35.22 H new ATOM 0 HG23 ILE A 26 14.421 -7.434 -0.988 1.00 35.22 H new ATOM 0 HD11 ILE A 26 14.742 -10.313 -4.830 1.00 0.05 H new ATOM 0 HD12 ILE A 26 15.469 -10.950 -3.336 1.00 0.05 H new ATOM 0 HD13 ILE A 26 13.749 -11.243 -3.683 1.00 0.05 H new ATOM 410 N LYS A 27 17.306 -9.793 -1.972 1.00 2.45 N ATOM 411 CA LYS A 27 18.527 -9.092 -2.352 1.00 62.41 C ATOM 412 C LYS A 27 18.218 -7.928 -3.287 1.00 54.13 C ATOM 413 O LYS A 27 17.059 -7.551 -3.464 1.00 34.31 O ATOM 414 CB LYS A 27 19.503 -10.058 -3.028 1.00 45.32 C ATOM 415 CG LYS A 27 19.752 -11.328 -2.233 1.00 3.52 C ATOM 416 CD LYS A 27 21.179 -11.821 -2.403 1.00 22.33 C ATOM 417 CE LYS A 27 21.226 -13.146 -3.149 1.00 55.43 C ATOM 418 NZ LYS A 27 20.906 -14.296 -2.259 1.00 51.21 N ATOM 0 H LYS A 27 17.224 -10.735 -2.355 1.00 2.45 H new ATOM 0 HA LYS A 27 18.986 -8.695 -1.446 1.00 62.41 H new ATOM 0 HB2 LYS A 27 19.114 -10.325 -4.011 1.00 45.32 H new ATOM 0 HB3 LYS A 27 20.453 -9.548 -3.189 1.00 45.32 H new ATOM 0 HG2 LYS A 27 19.553 -11.142 -1.177 1.00 3.52 H new ATOM 0 HG3 LYS A 27 19.057 -12.103 -2.557 1.00 3.52 H new ATOM 0 HD2 LYS A 27 21.760 -11.076 -2.946 1.00 22.33 H new ATOM 0 HD3 LYS A 27 21.644 -11.937 -1.424 1.00 22.33 H new ATOM 0 HE2 LYS A 27 20.519 -13.121 -3.978 1.00 55.43 H new ATOM 0 HE3 LYS A 27 22.218 -13.285 -3.580 1.00 55.43 H new ATOM 0 HZ1 LYS A 27 20.949 -15.180 -2.805 1.00 51.21 H new ATOM 0 HZ2 LYS A 27 21.596 -14.336 -1.482 1.00 51.21 H new ATOM 0 HZ3 LYS A 27 19.950 -14.177 -1.868 1.00 51.21 H new ATOM 432 N CYS A 28 19.261 -7.362 -3.885 1.00 55.14 N ATOM 433 CA CYS A 28 19.101 -6.241 -4.804 1.00 14.14 C ATOM 434 C CYS A 28 19.505 -6.637 -6.221 1.00 13.31 C ATOM 435 O CYS A 28 20.525 -6.194 -6.749 1.00 11.22 O ATOM 436 CB CYS A 28 19.938 -5.049 -4.337 1.00 2.32 C ATOM 437 SG CYS A 28 19.495 -3.471 -5.134 1.00 24.44 S ATOM 0 H CYS A 28 20.227 -7.661 -3.750 1.00 55.14 H new ATOM 0 HA CYS A 28 18.049 -5.957 -4.812 1.00 14.14 H new ATOM 0 HB2 CYS A 28 19.828 -4.942 -3.258 1.00 2.32 H new ATOM 0 HB3 CYS A 28 20.990 -5.259 -4.531 1.00 2.32 H new ATOM 442 N PRO A 29 18.686 -7.491 -6.853 1.00 10.13 N ATOM 443 CA PRO A 29 18.936 -7.965 -8.217 1.00 45.20 C ATOM 444 C PRO A 29 18.750 -6.865 -9.256 1.00 44.42 C ATOM 445 O PRO A 29 19.179 -7.000 -10.403 1.00 14.24 O ATOM 446 CB PRO A 29 17.889 -9.064 -8.409 1.00 34.14 C ATOM 447 CG PRO A 29 16.790 -8.708 -7.468 1.00 31.34 C ATOM 448 CD PRO A 29 17.452 -8.059 -6.284 1.00 24.41 C ATOM 0 HA PRO A 29 19.962 -8.308 -8.347 1.00 45.20 H new ATOM 0 HB2 PRO A 29 17.533 -9.097 -9.439 1.00 34.14 H new ATOM 0 HB3 PRO A 29 18.301 -10.047 -8.183 1.00 34.14 H new ATOM 0 HG2 PRO A 29 16.079 -8.029 -7.938 1.00 31.34 H new ATOM 0 HG3 PRO A 29 16.233 -9.595 -7.166 1.00 31.34 H new ATOM 0 HD2 PRO A 29 16.820 -7.288 -5.843 1.00 24.41 H new ATOM 0 HD3 PRO A 29 17.668 -8.782 -5.498 1.00 24.41 H new ATOM 456 N LYS A 30 18.109 -5.775 -8.849 1.00 2.54 N ATOM 457 CA LYS A 30 17.867 -4.649 -9.743 1.00 44.14 C ATOM 458 C LYS A 30 19.133 -4.285 -10.514 1.00 15.21 C ATOM 459 O LYS A 30 19.155 -4.323 -11.744 1.00 72.52 O ATOM 460 CB LYS A 30 17.374 -3.437 -8.950 1.00 2.11 C ATOM 461 CG LYS A 30 16.058 -2.873 -9.456 1.00 73.30 C ATOM 462 CD LYS A 30 16.021 -1.358 -9.348 1.00 24.11 C ATOM 463 CE LYS A 30 15.291 -0.733 -10.526 1.00 54.41 C ATOM 464 NZ LYS A 30 16.124 -0.735 -11.760 1.00 51.12 N ATOM 0 H LYS A 30 17.747 -5.647 -7.904 1.00 2.54 H new ATOM 0 HA LYS A 30 17.099 -4.944 -10.458 1.00 44.14 H new ATOM 0 HB2 LYS A 30 17.260 -3.720 -7.904 1.00 2.11 H new ATOM 0 HB3 LYS A 30 18.133 -2.656 -8.988 1.00 2.11 H new ATOM 0 HG2 LYS A 30 15.910 -3.168 -10.495 1.00 73.30 H new ATOM 0 HG3 LYS A 30 15.234 -3.299 -8.883 1.00 73.30 H new ATOM 0 HD2 LYS A 30 15.528 -1.070 -8.419 1.00 24.11 H new ATOM 0 HD3 LYS A 30 17.039 -0.970 -9.302 1.00 24.11 H new ATOM 0 HE2 LYS A 30 14.366 -1.280 -10.711 1.00 54.41 H new ATOM 0 HE3 LYS A 30 15.012 0.291 -10.278 1.00 54.41 H new ATOM 0 HZ1 LYS A 30 15.625 -0.226 -12.517 1.00 51.12 H new ATOM 0 HZ2 LYS A 30 17.032 -0.265 -11.567 1.00 51.12 H new ATOM 0 HZ3 LYS A 30 16.298 -1.716 -12.060 1.00 51.12 H new ATOM 478 N PHE A 31 20.185 -3.933 -9.782 1.00 54.34 N ATOM 479 CA PHE A 31 21.454 -3.562 -10.397 1.00 71.34 C ATOM 480 C PHE A 31 22.450 -4.716 -10.327 1.00 74.41 C ATOM 481 O PHE A 31 23.187 -4.973 -11.279 1.00 74.52 O ATOM 482 CB PHE A 31 22.038 -2.327 -9.708 1.00 32.40 C ATOM 483 CG PHE A 31 20.994 -1.365 -9.218 1.00 2.11 C ATOM 484 CD1 PHE A 31 20.385 -1.550 -7.987 1.00 71.44 C ATOM 485 CD2 PHE A 31 20.622 -0.275 -9.988 1.00 1.30 C ATOM 486 CE1 PHE A 31 19.424 -0.666 -7.533 1.00 63.22 C ATOM 487 CE2 PHE A 31 19.663 0.613 -9.539 1.00 34.11 C ATOM 488 CZ PHE A 31 19.062 0.416 -8.311 1.00 1.24 C ATOM 0 H PHE A 31 20.184 -3.897 -8.763 1.00 54.34 H new ATOM 0 HA PHE A 31 21.267 -3.330 -11.445 1.00 71.34 H new ATOM 0 HB2 PHE A 31 22.651 -2.647 -8.865 1.00 32.40 H new ATOM 0 HB3 PHE A 31 22.699 -1.810 -10.404 1.00 32.40 H new ATOM 0 HD1 PHE A 31 20.664 -2.395 -7.375 1.00 71.44 H new ATOM 0 HD2 PHE A 31 21.087 -0.117 -10.950 1.00 1.30 H new ATOM 0 HE1 PHE A 31 18.957 -0.821 -6.572 1.00 63.22 H new ATOM 0 HE2 PHE A 31 19.384 1.460 -10.148 1.00 34.11 H new ATOM 0 HZ PHE A 31 18.310 1.107 -7.960 1.00 1.24 H new ATOM 498 N ASP A 32 22.465 -5.408 -9.193 1.00 5.31 N ATOM 499 CA ASP A 32 23.370 -6.535 -8.997 1.00 53.00 C ATOM 500 C ASP A 32 24.820 -6.065 -8.942 1.00 60.12 C ATOM 501 O ASP A 32 25.746 -6.874 -8.971 1.00 62.14 O ATOM 502 CB ASP A 32 23.194 -7.558 -10.120 1.00 62.22 C ATOM 503 CG ASP A 32 23.348 -8.985 -9.633 1.00 23.34 C ATOM 504 OD1 ASP A 32 22.434 -9.478 -8.938 1.00 51.54 O ATOM 505 OD2 ASP A 32 24.383 -9.610 -9.946 1.00 33.53 O ATOM 0 H ASP A 32 21.861 -5.208 -8.396 1.00 5.31 H new ATOM 0 HA ASP A 32 23.124 -7.006 -8.045 1.00 53.00 H new ATOM 0 HB2 ASP A 32 22.208 -7.435 -10.568 1.00 62.22 H new ATOM 0 HB3 ASP A 32 23.927 -7.363 -10.903 1.00 62.22 H new ATOM 510 N ASN A 33 25.009 -4.752 -8.864 1.00 14.23 N ATOM 511 CA ASN A 33 26.346 -4.174 -8.807 1.00 4.14 C ATOM 512 C ASN A 33 26.468 -3.196 -7.641 1.00 75.54 C ATOM 513 O ASN A 33 27.506 -3.121 -6.985 1.00 4.10 O ATOM 514 CB ASN A 33 26.673 -3.461 -10.121 1.00 23.44 C ATOM 515 CG ASN A 33 27.887 -4.052 -10.812 1.00 40.20 C ATOM 516 OD1 ASN A 33 28.805 -3.330 -11.203 1.00 32.32 O ATOM 517 ND2 ASN A 33 27.897 -5.371 -10.966 1.00 55.34 N ATOM 0 H ASN A 33 24.253 -4.068 -8.839 1.00 14.23 H new ATOM 0 HA ASN A 33 27.058 -4.985 -8.654 1.00 4.14 H new ATOM 0 HB2 ASN A 33 25.813 -3.522 -10.788 1.00 23.44 H new ATOM 0 HB3 ASN A 33 26.849 -2.404 -9.924 1.00 23.44 H new ATOM 0 HD21 ASN A 33 28.687 -5.825 -11.424 1.00 55.34 H new ATOM 0 HD22 ASN A 33 27.114 -5.930 -10.626 1.00 55.34 H new ATOM 524 N LYS A 34 25.398 -2.450 -7.389 1.00 51.44 N ATOM 525 CA LYS A 34 25.382 -1.478 -6.303 1.00 13.34 C ATOM 526 C LYS A 34 24.433 -1.918 -5.193 1.00 33.44 C ATOM 527 O LYS A 34 23.894 -1.091 -4.457 1.00 53.03 O ATOM 528 CB LYS A 34 24.965 -0.102 -6.828 1.00 4.35 C ATOM 529 CG LYS A 34 25.865 0.426 -7.932 1.00 21.42 C ATOM 530 CD LYS A 34 27.275 0.683 -7.427 1.00 61.33 C ATOM 531 CE LYS A 34 27.318 1.865 -6.471 1.00 30.42 C ATOM 532 NZ LYS A 34 28.652 2.526 -6.466 1.00 40.32 N ATOM 0 H LYS A 34 24.530 -2.500 -7.923 1.00 51.44 H new ATOM 0 HA LYS A 34 26.390 -1.414 -5.892 1.00 13.34 H new ATOM 0 HB2 LYS A 34 23.942 -0.159 -7.201 1.00 4.35 H new ATOM 0 HB3 LYS A 34 24.964 0.608 -6.001 1.00 4.35 H new ATOM 0 HG2 LYS A 34 25.896 -0.292 -8.752 1.00 21.42 H new ATOM 0 HG3 LYS A 34 25.447 1.349 -8.333 1.00 21.42 H new ATOM 0 HD2 LYS A 34 27.650 -0.208 -6.923 1.00 61.33 H new ATOM 0 HD3 LYS A 34 27.936 0.873 -8.272 1.00 61.33 H new ATOM 0 HE2 LYS A 34 26.555 2.590 -6.755 1.00 30.42 H new ATOM 0 HE3 LYS A 34 27.077 1.526 -5.463 1.00 30.42 H new ATOM 0 HZ1 LYS A 34 28.640 3.326 -5.802 1.00 40.32 H new ATOM 0 HZ2 LYS A 34 29.377 1.842 -6.171 1.00 40.32 H new ATOM 0 HZ3 LYS A 34 28.871 2.872 -7.422 1.00 40.32 H new ATOM 546 N LYS A 35 24.233 -3.227 -5.076 1.00 5.13 N ATOM 547 CA LYS A 35 23.352 -3.779 -4.054 1.00 10.22 C ATOM 548 C LYS A 35 23.677 -3.196 -2.682 1.00 50.33 C ATOM 549 O LYS A 35 24.701 -2.535 -2.504 1.00 31.31 O ATOM 550 CB LYS A 35 23.476 -5.304 -4.014 1.00 14.42 C ATOM 551 CG LYS A 35 24.909 -5.800 -4.086 1.00 4.32 C ATOM 552 CD LYS A 35 25.188 -6.511 -5.399 1.00 71.32 C ATOM 553 CE LYS A 35 26.662 -6.855 -5.545 1.00 23.20 C ATOM 554 NZ LYS A 35 27.498 -5.640 -5.750 1.00 12.32 N ATOM 0 H LYS A 35 24.670 -3.926 -5.677 1.00 5.13 H new ATOM 0 HA LYS A 35 22.327 -3.510 -4.310 1.00 10.22 H new ATOM 0 HB2 LYS A 35 23.018 -5.673 -3.096 1.00 14.42 H new ATOM 0 HB3 LYS A 35 22.912 -5.728 -4.845 1.00 14.42 H new ATOM 0 HG2 LYS A 35 25.592 -4.958 -3.975 1.00 4.32 H new ATOM 0 HG3 LYS A 35 25.102 -6.479 -3.255 1.00 4.32 H new ATOM 0 HD2 LYS A 35 24.593 -7.423 -5.453 1.00 71.32 H new ATOM 0 HD3 LYS A 35 24.877 -5.878 -6.230 1.00 71.32 H new ATOM 0 HE2 LYS A 35 27.002 -7.383 -4.654 1.00 23.20 H new ATOM 0 HE3 LYS A 35 26.795 -7.533 -6.388 1.00 23.20 H new ATOM 0 HZ1 LYS A 35 27.914 -5.661 -6.703 1.00 12.32 H new ATOM 0 HZ2 LYS A 35 26.906 -4.791 -5.649 1.00 12.32 H new ATOM 0 HZ3 LYS A 35 28.259 -5.618 -5.041 1.00 12.32 H new ATOM 568 N CYS A 36 22.800 -3.445 -1.716 1.00 21.04 N ATOM 569 CA CYS A 36 22.994 -2.946 -0.359 1.00 73.15 C ATOM 570 C CYS A 36 24.395 -3.276 0.146 1.00 1.35 C ATOM 571 O CYS A 36 24.784 -4.442 0.217 1.00 43.01 O ATOM 572 CB CYS A 36 21.946 -3.545 0.581 1.00 1.21 C ATOM 573 SG CYS A 36 20.328 -2.710 0.519 1.00 32.53 S ATOM 0 H CYS A 36 21.947 -3.989 -1.847 1.00 21.04 H new ATOM 0 HA CYS A 36 22.879 -1.862 -0.376 1.00 73.15 H new ATOM 0 HB2 CYS A 36 21.810 -4.597 0.332 1.00 1.21 H new ATOM 0 HB3 CYS A 36 22.325 -3.505 1.602 1.00 1.21 H new ATOM 578 N THR A 37 25.150 -2.240 0.498 1.00 2.55 N ATOM 579 CA THR A 37 26.508 -2.418 0.997 1.00 40.30 C ATOM 580 C THR A 37 26.659 -1.840 2.400 1.00 70.23 C ATOM 581 O THR A 37 27.721 -1.334 2.763 1.00 14.40 O ATOM 582 CB THR A 37 27.540 -1.753 0.067 1.00 51.34 C ATOM 583 OG1 THR A 37 27.100 -0.438 -0.293 1.00 30.22 O ATOM 584 CG2 THR A 37 27.750 -2.584 -1.190 1.00 42.21 C ATOM 0 H THR A 37 24.844 -1.268 0.447 1.00 2.55 H new ATOM 0 HA THR A 37 26.695 -3.491 1.027 1.00 40.30 H new ATOM 0 HB THR A 37 28.487 -1.685 0.602 1.00 51.34 H new ATOM 0 HG1 THR A 37 27.762 -0.021 -0.883 1.00 30.22 H new ATOM 0 HG21 THR A 37 28.483 -2.095 -1.831 1.00 42.21 H new ATOM 0 HG22 THR A 37 28.112 -3.575 -0.915 1.00 42.21 H new ATOM 0 HG23 THR A 37 26.805 -2.679 -1.725 1.00 42.21 H new ATOM 592 N LYS A 38 25.591 -1.920 3.185 1.00 35.14 N ATOM 593 CA LYS A 38 25.604 -1.407 4.550 1.00 32.33 C ATOM 594 C LYS A 38 24.682 -2.226 5.448 1.00 20.22 C ATOM 595 O LYS A 38 23.768 -2.897 4.968 1.00 23.45 O ATOM 596 CB LYS A 38 25.178 0.062 4.569 1.00 53.41 C ATOM 597 CG LYS A 38 26.247 0.999 5.104 1.00 41.11 C ATOM 598 CD LYS A 38 26.033 1.306 6.577 1.00 42.45 C ATOM 599 CE LYS A 38 25.199 2.563 6.768 1.00 14.41 C ATOM 600 NZ LYS A 38 23.748 2.252 6.899 1.00 63.33 N ATOM 0 H LYS A 38 24.704 -2.336 2.899 1.00 35.14 H new ATOM 0 HA LYS A 38 26.622 -1.489 4.932 1.00 32.33 H new ATOM 0 HB2 LYS A 38 24.912 0.368 3.557 1.00 53.41 H new ATOM 0 HB3 LYS A 38 24.280 0.163 5.178 1.00 53.41 H new ATOM 0 HG2 LYS A 38 27.230 0.549 4.964 1.00 41.11 H new ATOM 0 HG3 LYS A 38 26.237 1.927 4.533 1.00 41.11 H new ATOM 0 HD2 LYS A 38 25.537 0.462 7.057 1.00 42.45 H new ATOM 0 HD3 LYS A 38 26.998 1.430 7.068 1.00 42.45 H new ATOM 0 HE2 LYS A 38 25.539 3.092 7.658 1.00 14.41 H new ATOM 0 HE3 LYS A 38 25.352 3.232 5.921 1.00 14.41 H new ATOM 0 HZ1 LYS A 38 23.240 3.098 7.227 1.00 63.33 H new ATOM 0 HZ2 LYS A 38 23.371 1.959 5.975 1.00 63.33 H new ATOM 0 HZ3 LYS A 38 23.619 1.482 7.586 1.00 63.33 H new ATOM 614 N ASP A 39 24.927 -2.165 6.752 1.00 20.14 N ATOM 615 CA ASP A 39 24.117 -2.899 7.718 1.00 61.23 C ATOM 616 C ASP A 39 22.956 -2.044 8.215 1.00 51.22 C ATOM 617 O ASP A 39 23.160 -0.960 8.761 1.00 74.51 O ATOM 618 CB ASP A 39 24.977 -3.350 8.899 1.00 2.24 C ATOM 619 CG ASP A 39 25.858 -2.237 9.432 1.00 12.32 C ATOM 620 OD1 ASP A 39 25.579 -1.739 10.543 1.00 33.24 O ATOM 621 OD2 ASP A 39 26.827 -1.864 8.738 1.00 14.55 O ATOM 0 H ASP A 39 25.680 -1.615 7.165 1.00 20.14 H new ATOM 0 HA ASP A 39 23.709 -3.778 7.219 1.00 61.23 H new ATOM 0 HB2 ASP A 39 24.330 -3.712 9.698 1.00 2.24 H new ATOM 0 HB3 ASP A 39 25.602 -4.188 8.591 1.00 2.24 H new ATOM 626 N ASN A 40 21.738 -2.538 8.020 1.00 34.44 N ATOM 627 CA ASN A 40 20.543 -1.818 8.448 1.00 64.44 C ATOM 628 C ASN A 40 20.400 -0.503 7.688 1.00 61.23 C ATOM 629 O ASN A 40 19.985 0.508 8.251 1.00 52.51 O ATOM 630 CB ASN A 40 20.597 -1.548 9.953 1.00 53.35 C ATOM 631 CG ASN A 40 21.074 -2.752 10.740 1.00 25.41 C ATOM 632 OD1 ASN A 40 22.276 -2.977 10.884 1.00 63.23 O ATOM 633 ND2 ASN A 40 20.132 -3.534 11.255 1.00 64.24 N ATOM 0 H ASN A 40 21.552 -3.434 7.569 1.00 34.44 H new ATOM 0 HA ASN A 40 19.675 -2.440 8.229 1.00 64.44 H new ATOM 0 HB2 ASN A 40 21.262 -0.706 10.144 1.00 53.35 H new ATOM 0 HB3 ASN A 40 19.606 -1.258 10.303 1.00 53.35 H new ATOM 0 HD21 ASN A 40 20.393 -4.359 11.795 1.00 64.24 H new ATOM 0 HD22 ASN A 40 19.148 -3.309 11.111 1.00 64.24 H new ATOM 640 N ASN A 41 20.747 -0.527 6.405 1.00 53.42 N ATOM 641 CA ASN A 41 20.657 0.664 5.567 1.00 32.20 C ATOM 642 C ASN A 41 19.202 0.998 5.251 1.00 62.44 C ATOM 643 O ASN A 41 18.281 0.413 5.821 1.00 71.24 O ATOM 644 CB ASN A 41 21.439 0.459 4.268 1.00 20.01 C ATOM 645 CG ASN A 41 20.930 -0.724 3.467 1.00 10.21 C ATOM 646 OD1 ASN A 41 19.928 -0.623 2.759 1.00 31.21 O ATOM 647 ND2 ASN A 41 21.620 -1.853 3.576 1.00 23.00 N ATOM 0 H ASN A 41 21.093 -1.357 5.923 1.00 53.42 H new ATOM 0 HA ASN A 41 21.092 1.499 6.117 1.00 32.20 H new ATOM 0 HB2 ASN A 41 21.372 1.361 3.660 1.00 20.01 H new ATOM 0 HB3 ASN A 41 22.493 0.310 4.501 1.00 20.01 H new ATOM 0 HD21 ASN A 41 21.325 -2.683 3.061 1.00 23.00 H new ATOM 0 HD22 ASN A 41 22.445 -1.891 4.175 1.00 23.00 H new ATOM 654 N LYS A 42 19.003 1.942 4.337 1.00 32.31 N ATOM 655 CA LYS A 42 17.661 2.354 3.942 1.00 61.52 C ATOM 656 C LYS A 42 17.318 1.829 2.551 1.00 24.42 C ATOM 657 O LYS A 42 17.905 2.252 1.555 1.00 62.43 O ATOM 658 CB LYS A 42 17.546 3.879 3.965 1.00 0.42 C ATOM 659 CG LYS A 42 16.114 4.382 3.917 1.00 14.13 C ATOM 660 CD LYS A 42 15.951 5.508 2.910 1.00 70.22 C ATOM 661 CE LYS A 42 14.607 5.433 2.202 1.00 33.41 C ATOM 662 NZ LYS A 42 14.571 6.291 0.986 1.00 65.13 N ATOM 0 H LYS A 42 19.754 2.436 3.856 1.00 32.31 H new ATOM 0 HA LYS A 42 16.954 1.932 4.656 1.00 61.52 H new ATOM 0 HB2 LYS A 42 18.025 4.257 4.868 1.00 0.42 H new ATOM 0 HB3 LYS A 42 18.095 4.289 3.117 1.00 0.42 H new ATOM 0 HG2 LYS A 42 15.447 3.560 3.656 1.00 14.13 H new ATOM 0 HG3 LYS A 42 15.817 4.731 4.906 1.00 14.13 H new ATOM 0 HD2 LYS A 42 16.043 6.468 3.418 1.00 70.22 H new ATOM 0 HD3 LYS A 42 16.754 5.459 2.175 1.00 70.22 H new ATOM 0 HE2 LYS A 42 14.401 4.400 1.923 1.00 33.41 H new ATOM 0 HE3 LYS A 42 13.818 5.742 2.888 1.00 33.41 H new ATOM 0 HZ1 LYS A 42 13.638 6.212 0.533 1.00 65.13 H new ATOM 0 HZ2 LYS A 42 14.742 7.281 1.254 1.00 65.13 H new ATOM 0 HZ3 LYS A 42 15.307 5.981 0.320 1.00 65.13 H new ATOM 676 N CYS A 43 16.364 0.906 2.491 1.00 62.23 N ATOM 677 CA CYS A 43 15.942 0.324 1.223 1.00 61.54 C ATOM 678 C CYS A 43 14.451 -0.001 1.242 1.00 0.44 C ATOM 679 O CYS A 43 13.924 -0.494 2.240 1.00 21.31 O ATOM 680 CB CYS A 43 16.747 -0.944 0.926 1.00 13.43 C ATOM 681 SG CYS A 43 16.349 -2.348 2.016 1.00 64.53 S ATOM 0 H CYS A 43 15.869 0.545 3.306 1.00 62.23 H new ATOM 0 HA CYS A 43 16.127 1.057 0.437 1.00 61.54 H new ATOM 0 HB2 CYS A 43 16.571 -1.239 -0.108 1.00 13.43 H new ATOM 0 HB3 CYS A 43 17.809 -0.717 1.017 1.00 13.43 H new ATOM 686 N THR A 44 13.775 0.280 0.133 1.00 41.54 N ATOM 687 CA THR A 44 12.345 0.020 0.022 1.00 44.31 C ATOM 688 C THR A 44 12.056 -1.005 -1.068 1.00 51.15 C ATOM 689 O THR A 44 12.532 -0.878 -2.197 1.00 3.34 O ATOM 690 CB THR A 44 11.561 1.311 -0.282 1.00 24.03 C ATOM 691 OG1 THR A 44 12.195 2.030 -1.345 1.00 51.35 O ATOM 692 CG2 THR A 44 11.475 2.195 0.954 1.00 74.44 C ATOM 0 H THR A 44 14.195 0.688 -0.702 1.00 41.54 H new ATOM 0 HA THR A 44 12.020 -0.375 0.984 1.00 44.31 H new ATOM 0 HB THR A 44 10.551 1.034 -0.583 1.00 24.03 H new ATOM 0 HG1 THR A 44 12.243 2.981 -1.114 1.00 51.35 H new ATOM 0 HG21 THR A 44 10.917 3.101 0.716 1.00 74.44 H new ATOM 0 HG22 THR A 44 10.966 1.655 1.753 1.00 74.44 H new ATOM 0 HG23 THR A 44 12.480 2.463 1.280 1.00 74.44 H new ATOM 700 N VAL A 45 11.271 -2.022 -0.725 1.00 44.42 N ATOM 701 CA VAL A 45 10.917 -3.068 -1.676 1.00 73.51 C ATOM 702 C VAL A 45 9.727 -2.652 -2.534 1.00 3.22 C ATOM 703 O VAL A 45 8.812 -1.979 -2.059 1.00 40.13 O ATOM 704 CB VAL A 45 10.580 -4.389 -0.958 1.00 1.34 C ATOM 705 CG1 VAL A 45 10.166 -5.453 -1.962 1.00 64.13 C ATOM 706 CG2 VAL A 45 11.764 -4.859 -0.127 1.00 21.53 C ATOM 0 H VAL A 45 10.869 -2.143 0.204 1.00 44.42 H new ATOM 0 HA VAL A 45 11.787 -3.221 -2.315 1.00 73.51 H new ATOM 0 HB VAL A 45 9.740 -4.213 -0.286 1.00 1.34 H new ATOM 0 HG11 VAL A 45 9.932 -6.378 -1.436 1.00 64.13 H new ATOM 0 HG12 VAL A 45 9.286 -5.114 -2.509 1.00 64.13 H new ATOM 0 HG13 VAL A 45 10.983 -5.630 -2.662 1.00 64.13 H new ATOM 0 HG21 VAL A 45 11.509 -5.793 0.374 1.00 21.53 H new ATOM 0 HG22 VAL A 45 12.624 -5.018 -0.777 1.00 21.53 H new ATOM 0 HG23 VAL A 45 12.008 -4.103 0.619 1.00 21.53 H new ATOM 716 N ASP A 46 9.747 -3.056 -3.799 1.00 31.40 N ATOM 717 CA ASP A 46 8.669 -2.727 -4.724 1.00 12.50 C ATOM 718 C ASP A 46 8.066 -3.991 -5.328 1.00 54.45 C ATOM 719 O ASP A 46 8.500 -4.457 -6.382 1.00 41.13 O ATOM 720 CB ASP A 46 9.184 -1.810 -5.835 1.00 71.52 C ATOM 721 CG ASP A 46 8.598 -0.415 -5.753 1.00 3.53 C ATOM 722 OD1 ASP A 46 7.362 -0.296 -5.622 1.00 72.12 O ATOM 723 OD2 ASP A 46 9.377 0.560 -5.818 1.00 34.42 O ATOM 0 H ASP A 46 10.498 -3.612 -4.208 1.00 31.40 H new ATOM 0 HA ASP A 46 7.891 -2.207 -4.166 1.00 12.50 H new ATOM 0 HB2 ASP A 46 10.271 -1.748 -5.776 1.00 71.52 H new ATOM 0 HB3 ASP A 46 8.941 -2.246 -6.804 1.00 71.52 H new ATOM 728 N THR A 47 7.062 -4.543 -4.654 1.00 12.53 N ATOM 729 CA THR A 47 6.400 -5.754 -5.122 1.00 44.34 C ATOM 730 C THR A 47 5.709 -5.520 -6.461 1.00 2.21 C ATOM 731 O THR A 47 5.353 -6.468 -7.161 1.00 20.23 O ATOM 732 CB THR A 47 5.362 -6.257 -4.102 1.00 71.34 C ATOM 733 OG1 THR A 47 4.232 -5.378 -4.079 1.00 72.21 O ATOM 734 CG2 THR A 47 5.970 -6.347 -2.711 1.00 33.03 C ATOM 0 H THR A 47 6.689 -4.170 -3.781 1.00 12.53 H new ATOM 0 HA THR A 47 7.175 -6.511 -5.243 1.00 44.34 H new ATOM 0 HB THR A 47 5.040 -7.253 -4.405 1.00 71.34 H new ATOM 0 HG1 THR A 47 3.576 -5.706 -3.429 1.00 72.21 H new ATOM 0 HG21 THR A 47 5.218 -6.705 -2.008 1.00 33.03 H new ATOM 0 HG22 THR A 47 6.811 -7.040 -2.726 1.00 33.03 H new ATOM 0 HG23 THR A 47 6.317 -5.361 -2.401 1.00 33.03 H new ATOM 742 N TYR A 48 5.523 -4.252 -6.812 1.00 21.34 N ATOM 743 CA TYR A 48 4.873 -3.894 -8.066 1.00 74.14 C ATOM 744 C TYR A 48 5.524 -4.615 -9.243 1.00 12.02 C ATOM 745 O TYR A 48 4.839 -5.127 -10.127 1.00 41.35 O ATOM 746 CB TYR A 48 4.934 -2.381 -8.284 1.00 24.25 C ATOM 747 CG TYR A 48 3.940 -1.875 -9.304 1.00 43.11 C ATOM 748 CD1 TYR A 48 4.294 -1.745 -10.642 1.00 12.54 C ATOM 749 CD2 TYR A 48 2.648 -1.526 -8.931 1.00 43.01 C ATOM 750 CE1 TYR A 48 3.389 -1.282 -11.578 1.00 2.34 C ATOM 751 CE2 TYR A 48 1.737 -1.064 -9.860 1.00 53.35 C ATOM 752 CZ TYR A 48 2.112 -0.943 -11.182 1.00 71.13 C ATOM 753 OH TYR A 48 1.207 -0.482 -12.111 1.00 3.42 O ATOM 0 H TYR A 48 5.814 -3.455 -6.245 1.00 21.34 H new ATOM 0 HA TYR A 48 3.830 -4.204 -8.005 1.00 74.14 H new ATOM 0 HB2 TYR A 48 4.754 -1.878 -7.334 1.00 24.25 H new ATOM 0 HB3 TYR A 48 5.940 -2.109 -8.604 1.00 24.25 H new ATOM 0 HD1 TYR A 48 5.293 -2.010 -10.955 1.00 12.54 H new ATOM 0 HD2 TYR A 48 2.351 -1.618 -7.897 1.00 43.01 H new ATOM 0 HE1 TYR A 48 3.680 -1.186 -12.614 1.00 2.34 H new ATOM 0 HE2 TYR A 48 0.736 -0.799 -9.553 1.00 53.35 H new ATOM 0 HH TYR A 48 0.354 -0.289 -11.669 1.00 3.42 H new ATOM 763 N ASN A 49 6.852 -4.651 -9.244 1.00 44.22 N ATOM 764 CA ASN A 49 7.598 -5.309 -10.311 1.00 41.20 C ATOM 765 C ASN A 49 8.802 -6.059 -9.750 1.00 44.02 C ATOM 766 O ASN A 49 9.766 -6.329 -10.466 1.00 20.44 O ATOM 767 CB ASN A 49 8.060 -4.282 -11.347 1.00 50.01 C ATOM 768 CG ASN A 49 8.442 -2.957 -10.717 1.00 4.31 C ATOM 769 OD1 ASN A 49 7.736 -1.960 -10.864 1.00 54.55 O ATOM 770 ND2 ASN A 49 9.566 -2.940 -10.010 1.00 24.42 N ATOM 0 H ASN A 49 7.434 -4.233 -8.518 1.00 44.22 H new ATOM 0 HA ASN A 49 6.936 -6.029 -10.793 1.00 41.20 H new ATOM 0 HB2 ASN A 49 8.914 -4.681 -11.894 1.00 50.01 H new ATOM 0 HB3 ASN A 49 7.264 -4.120 -12.074 1.00 50.01 H new ATOM 0 HD21 ASN A 49 9.874 -2.077 -9.563 1.00 24.42 H new ATOM 0 HD22 ASN A 49 10.121 -3.790 -9.914 1.00 24.42 H new ATOM 777 N ASN A 50 8.739 -6.393 -8.465 1.00 40.52 N ATOM 778 CA ASN A 50 9.824 -7.112 -7.808 1.00 2.32 C ATOM 779 C ASN A 50 11.161 -6.415 -8.045 1.00 14.13 C ATOM 780 O ASN A 50 11.912 -6.782 -8.948 1.00 12.52 O ATOM 781 CB ASN A 50 9.891 -8.553 -8.317 1.00 35.12 C ATOM 782 CG ASN A 50 8.575 -9.288 -8.145 1.00 40.15 C ATOM 783 OD1 ASN A 50 7.788 -8.974 -7.252 1.00 71.42 O ATOM 784 ND2 ASN A 50 8.331 -10.272 -9.003 1.00 40.23 N ATOM 0 H ASN A 50 7.948 -6.177 -7.858 1.00 40.52 H new ATOM 0 HA ASN A 50 9.624 -7.121 -6.737 1.00 2.32 H new ATOM 0 HB2 ASN A 50 10.168 -8.551 -9.371 1.00 35.12 H new ATOM 0 HB3 ASN A 50 10.676 -9.088 -7.783 1.00 35.12 H new ATOM 0 HD21 ASN A 50 7.462 -10.802 -8.937 1.00 40.23 H new ATOM 0 HD22 ASN A 50 9.013 -10.498 -9.728 1.00 40.23 H new ATOM 791 N ALA A 51 11.450 -5.409 -7.226 1.00 42.55 N ATOM 792 CA ALA A 51 12.697 -4.662 -7.345 1.00 35.12 C ATOM 793 C ALA A 51 12.956 -3.826 -6.097 1.00 2.35 C ATOM 794 O ALA A 51 12.265 -2.839 -5.843 1.00 72.11 O ATOM 795 CB ALA A 51 12.665 -3.774 -8.580 1.00 72.42 C ATOM 0 H ALA A 51 10.838 -5.093 -6.474 1.00 42.55 H new ATOM 0 HA ALA A 51 13.512 -5.378 -7.447 1.00 35.12 H new ATOM 0 HB1 ALA A 51 13.602 -3.222 -8.656 1.00 72.42 H new ATOM 0 HB2 ALA A 51 12.534 -4.391 -9.469 1.00 72.42 H new ATOM 0 HB3 ALA A 51 11.836 -3.071 -8.501 1.00 72.42 H new ATOM 801 N VAL A 52 13.957 -4.227 -5.319 1.00 11.43 N ATOM 802 CA VAL A 52 14.308 -3.513 -4.096 1.00 61.55 C ATOM 803 C VAL A 52 15.051 -2.220 -4.409 1.00 40.53 C ATOM 804 O VAL A 52 15.783 -2.135 -5.395 1.00 42.15 O ATOM 805 CB VAL A 52 15.180 -4.382 -3.171 1.00 21.24 C ATOM 806 CG1 VAL A 52 16.651 -4.238 -3.532 1.00 34.12 C ATOM 807 CG2 VAL A 52 14.942 -4.013 -1.714 1.00 73.32 C ATOM 0 H VAL A 52 14.539 -5.042 -5.514 1.00 11.43 H new ATOM 0 HA VAL A 52 13.373 -3.277 -3.587 1.00 61.55 H new ATOM 0 HB VAL A 52 14.897 -5.426 -3.309 1.00 21.24 H new ATOM 0 HG11 VAL A 52 17.251 -4.859 -2.867 1.00 34.12 H new ATOM 0 HG12 VAL A 52 16.805 -4.555 -4.563 1.00 34.12 H new ATOM 0 HG13 VAL A 52 16.952 -3.196 -3.424 1.00 34.12 H new ATOM 0 HG21 VAL A 52 15.566 -4.637 -1.074 1.00 73.32 H new ATOM 0 HG22 VAL A 52 15.196 -2.965 -1.558 1.00 73.32 H new ATOM 0 HG23 VAL A 52 13.893 -4.173 -1.465 1.00 73.32 H new ATOM 817 N ASP A 53 14.858 -1.214 -3.563 1.00 41.32 N ATOM 818 CA ASP A 53 15.511 0.077 -3.748 1.00 63.10 C ATOM 819 C ASP A 53 16.701 0.224 -2.805 1.00 21.23 C ATOM 820 O ASP A 53 16.772 1.170 -2.020 1.00 40.43 O ATOM 821 CB ASP A 53 14.516 1.214 -3.514 1.00 51.44 C ATOM 822 CG ASP A 53 13.693 1.527 -4.749 1.00 22.40 C ATOM 823 OD1 ASP A 53 13.633 0.669 -5.655 1.00 34.54 O ATOM 824 OD2 ASP A 53 13.109 2.629 -4.809 1.00 64.43 O ATOM 0 H ASP A 53 14.255 -1.268 -2.742 1.00 41.32 H new ATOM 0 HA ASP A 53 15.875 0.129 -4.774 1.00 63.10 H new ATOM 0 HB2 ASP A 53 13.849 0.946 -2.695 1.00 51.44 H new ATOM 0 HB3 ASP A 53 15.057 2.108 -3.205 1.00 51.44 H new ATOM 829 N CYS A 54 17.634 -0.719 -2.886 1.00 34.35 N ATOM 830 CA CYS A 54 18.820 -0.697 -2.039 1.00 1.13 C ATOM 831 C CYS A 54 19.508 0.664 -2.103 1.00 25.52 C ATOM 832 O CYS A 54 19.481 1.337 -3.133 1.00 71.21 O ATOM 833 CB CYS A 54 19.797 -1.795 -2.464 1.00 34.32 C ATOM 834 SG CYS A 54 20.101 -1.866 -4.259 1.00 12.05 S ATOM 0 H CYS A 54 17.591 -1.509 -3.530 1.00 34.35 H new ATOM 0 HA CYS A 54 18.506 -0.878 -1.011 1.00 1.13 H new ATOM 0 HB2 CYS A 54 20.746 -1.640 -1.951 1.00 34.32 H new ATOM 0 HB3 CYS A 54 19.410 -2.759 -2.133 1.00 34.32 H new ATOM 839 N ASP A 55 20.125 1.061 -0.995 1.00 61.13 N ATOM 840 CA ASP A 55 20.822 2.340 -0.925 1.00 60.11 C ATOM 841 C ASP A 55 21.806 2.487 -2.081 1.00 62.44 C ATOM 842 O ASP A 55 22.929 1.983 -2.022 1.00 34.52 O ATOM 843 CB ASP A 55 21.560 2.471 0.408 1.00 34.44 C ATOM 844 CG ASP A 55 20.943 3.522 1.310 1.00 20.44 C ATOM 845 OD1 ASP A 55 20.731 4.659 0.839 1.00 71.54 O ATOM 846 OD2 ASP A 55 20.672 3.207 2.488 1.00 52.11 O ATOM 0 H ASP A 55 20.157 0.516 -0.134 1.00 61.13 H new ATOM 0 HA ASP A 55 20.079 3.134 -1.000 1.00 60.11 H new ATOM 0 HB2 ASP A 55 21.554 1.508 0.919 1.00 34.44 H new ATOM 0 HB3 ASP A 55 22.603 2.725 0.219 1.00 34.44 H new TER 851 ASP A 55