USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 413 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 2 LYS NZ :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= 0.00536 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -130:sc= -0.725 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.082 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.05) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= -0.0554 (180deg=-0.0554) 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= -1.26 K(o=-1.3,f=-6!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ -172:sc= 0.553 (180deg=0.52) USER MOD Single : A 35 LYS NZ :NH3+ 162:sc=-3.28e-05 (180deg=-0.115) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0.75 K(o=0.75,f=-0.052) USER MOD Single : A 41 ASN : amide:sc= -1.15 X(o=-1.2,f=-1.2) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0442 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.17 K(o=-0.17,f=-2.2!) USER MOD Single : A 50 ASN : amide:sc= -0.0462 K(o=-0.046,f=0.89) USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 1.161 -2.372 -1.563 1.00 72.11 N ATOM 12 CA LYS A 2 1.154 -3.418 -2.579 1.00 43.44 C ATOM 13 C LYS A 2 -0.085 -3.310 -3.463 1.00 24.14 C ATOM 14 O LYS A 2 -1.088 -2.714 -3.071 1.00 34.53 O ATOM 15 CB LYS A 2 1.206 -4.798 -1.921 1.00 30.02 C ATOM 16 CG LYS A 2 0.062 -5.054 -0.955 1.00 22.23 C ATOM 17 CD LYS A 2 0.572 -5.374 0.441 1.00 51.34 C ATOM 18 CE LYS A 2 0.605 -4.133 1.320 1.00 44.25 C ATOM 19 NZ LYS A 2 0.470 -4.472 2.763 1.00 14.12 N ATOM 0 HA LYS A 2 2.037 -3.288 -3.204 1.00 43.44 H new ATOM 0 HB2 LYS A 2 1.193 -5.563 -2.698 1.00 30.02 H new ATOM 0 HB3 LYS A 2 2.151 -4.902 -1.388 1.00 30.02 H new ATOM 0 HG2 LYS A 2 -0.585 -4.178 -0.915 1.00 22.23 H new ATOM 0 HG3 LYS A 2 -0.545 -5.882 -1.320 1.00 22.23 H new ATOM 0 HD2 LYS A 2 -0.067 -6.129 0.899 1.00 51.34 H new ATOM 0 HD3 LYS A 2 1.573 -5.801 0.375 1.00 51.34 H new ATOM 0 HE2 LYS A 2 1.541 -3.598 1.159 1.00 44.25 H new ATOM 0 HE3 LYS A 2 -0.201 -3.460 1.028 1.00 44.25 H new ATOM 0 HZ1 LYS A 2 0.497 -3.600 3.329 1.00 14.12 H new ATOM 0 HZ2 LYS A 2 -0.435 -4.960 2.922 1.00 14.12 H new ATOM 0 HZ3 LYS A 2 1.253 -5.094 3.048 1.00 14.12 H new ATOM 33 N TYR A 3 -0.008 -3.891 -4.655 1.00 3.12 N ATOM 34 CA TYR A 3 -1.123 -3.859 -5.594 1.00 22.33 C ATOM 35 C TYR A 3 -1.384 -5.245 -6.176 1.00 33.12 C ATOM 36 O TYR A 3 -0.461 -5.935 -6.609 1.00 4.12 O ATOM 37 CB TYR A 3 -0.839 -2.865 -6.721 1.00 74.43 C ATOM 38 CG TYR A 3 -0.849 -1.422 -6.272 1.00 41.45 C ATOM 39 CD1 TYR A 3 -2.035 -0.701 -6.210 1.00 34.15 C ATOM 40 CD2 TYR A 3 0.328 -0.778 -5.912 1.00 43.53 C ATOM 41 CE1 TYR A 3 -2.049 0.618 -5.801 1.00 1.52 C ATOM 42 CE2 TYR A 3 0.324 0.541 -5.501 1.00 0.20 C ATOM 43 CZ TYR A 3 -0.867 1.235 -5.447 1.00 61.10 C ATOM 44 OH TYR A 3 -0.875 2.549 -5.039 1.00 51.22 O ATOM 0 H TYR A 3 0.815 -4.390 -4.994 1.00 3.12 H new ATOM 0 HA TYR A 3 -2.013 -3.539 -5.052 1.00 22.33 H new ATOM 0 HB2 TYR A 3 0.132 -3.094 -7.160 1.00 74.43 H new ATOM 0 HB3 TYR A 3 -1.583 -2.997 -7.507 1.00 74.43 H new ATOM 0 HD1 TYR A 3 -2.962 -1.180 -6.487 1.00 34.15 H new ATOM 0 HD2 TYR A 3 1.262 -1.318 -5.954 1.00 43.53 H new ATOM 0 HE1 TYR A 3 -2.980 1.163 -5.759 1.00 1.52 H new ATOM 0 HE2 TYR A 3 1.248 1.026 -5.224 1.00 0.20 H new ATOM 0 HH TYR A 3 0.039 2.831 -4.825 1.00 51.22 H new ATOM 54 N THR A 4 -2.652 -5.647 -6.183 1.00 65.24 N ATOM 55 CA THR A 4 -3.037 -6.950 -6.711 1.00 42.12 C ATOM 56 C THR A 4 -3.571 -6.831 -8.134 1.00 12.52 C ATOM 57 O THR A 4 -4.525 -6.097 -8.390 1.00 3.53 O ATOM 58 CB THR A 4 -4.106 -7.620 -5.828 1.00 11.02 C ATOM 59 OG1 THR A 4 -4.286 -6.869 -4.622 1.00 23.44 O ATOM 60 CG2 THR A 4 -3.709 -9.049 -5.488 1.00 14.43 C ATOM 0 H THR A 4 -3.429 -5.089 -5.829 1.00 65.24 H new ATOM 0 HA THR A 4 -2.139 -7.568 -6.714 1.00 42.12 H new ATOM 0 HB THR A 4 -5.043 -7.643 -6.384 1.00 11.02 H new ATOM 0 HG1 THR A 4 -4.969 -7.301 -4.067 1.00 23.44 H new ATOM 0 HG21 THR A 4 -4.479 -9.502 -4.864 1.00 14.43 H new ATOM 0 HG22 THR A 4 -3.602 -9.625 -6.407 1.00 14.43 H new ATOM 0 HG23 THR A 4 -2.761 -9.045 -4.949 1.00 14.43 H new ATOM 68 N GLY A 5 -2.950 -7.558 -9.057 1.00 74.34 N ATOM 69 CA GLY A 5 -3.379 -7.520 -10.444 1.00 5.35 C ATOM 70 C GLY A 5 -3.425 -8.897 -11.075 1.00 24.24 C ATOM 71 O GLY A 5 -2.810 -9.839 -10.574 1.00 20.13 O ATOM 0 H GLY A 5 -2.158 -8.173 -8.870 1.00 74.34 H new ATOM 0 HA2 GLY A 5 -4.367 -7.064 -10.503 1.00 5.35 H new ATOM 0 HA3 GLY A 5 -2.700 -6.885 -11.014 1.00 5.35 H new ATOM 75 N LYS A 6 -4.157 -9.017 -12.177 1.00 3.11 N ATOM 76 CA LYS A 6 -4.282 -10.289 -12.878 1.00 71.12 C ATOM 77 C LYS A 6 -3.686 -10.199 -14.280 1.00 15.14 C ATOM 78 O LYS A 6 -3.768 -9.159 -14.934 1.00 72.23 O ATOM 79 CB LYS A 6 -5.752 -10.705 -12.963 1.00 74.33 C ATOM 80 CG LYS A 6 -6.441 -10.785 -11.612 1.00 31.01 C ATOM 81 CD LYS A 6 -7.766 -10.042 -11.617 1.00 15.03 C ATOM 82 CE LYS A 6 -8.932 -10.983 -11.882 1.00 1.35 C ATOM 83 NZ LYS A 6 -10.245 -10.302 -11.709 1.00 1.43 N ATOM 0 H LYS A 6 -4.673 -8.248 -12.604 1.00 3.11 H new ATOM 0 HA LYS A 6 -3.729 -11.041 -12.315 1.00 71.12 H new ATOM 0 HB2 LYS A 6 -6.286 -9.993 -13.592 1.00 74.33 H new ATOM 0 HB3 LYS A 6 -5.818 -11.676 -13.453 1.00 74.33 H new ATOM 0 HG2 LYS A 6 -6.610 -11.829 -11.350 1.00 31.01 H new ATOM 0 HG3 LYS A 6 -5.790 -10.365 -10.845 1.00 31.01 H new ATOM 0 HD2 LYS A 6 -7.909 -9.545 -10.658 1.00 15.03 H new ATOM 0 HD3 LYS A 6 -7.745 -9.263 -12.380 1.00 15.03 H new ATOM 0 HE2 LYS A 6 -8.858 -11.377 -12.896 1.00 1.35 H new ATOM 0 HE3 LYS A 6 -8.873 -11.835 -11.204 1.00 1.35 H new ATOM 0 HZ1 LYS A 6 -11.014 -10.977 -11.898 1.00 1.43 H new ATOM 0 HZ2 LYS A 6 -10.327 -9.948 -10.734 1.00 1.43 H new ATOM 0 HZ3 LYS A 6 -10.313 -9.505 -12.373 1.00 1.43 H new ATOM 97 N CYS A 7 -3.089 -11.295 -14.735 1.00 5.30 N ATOM 98 CA CYS A 7 -2.480 -11.340 -16.059 1.00 30.30 C ATOM 99 C CYS A 7 -3.053 -12.491 -16.881 1.00 64.15 C ATOM 100 O CYS A 7 -3.661 -13.415 -16.340 1.00 10.45 O ATOM 101 CB CYS A 7 -0.962 -11.489 -15.941 1.00 21.44 C ATOM 102 SG CYS A 7 -0.412 -13.168 -15.493 1.00 13.50 S ATOM 0 H CYS A 7 -3.014 -12.164 -14.206 1.00 5.30 H new ATOM 0 HA CYS A 7 -2.707 -10.404 -16.568 1.00 30.30 H new ATOM 0 HB2 CYS A 7 -0.505 -11.210 -16.891 1.00 21.44 H new ATOM 0 HB3 CYS A 7 -0.596 -10.786 -15.192 1.00 21.44 H new ATOM 107 N THR A 8 -2.853 -12.429 -18.194 1.00 73.45 N ATOM 108 CA THR A 8 -3.350 -13.464 -19.092 1.00 64.54 C ATOM 109 C THR A 8 -2.201 -14.258 -19.705 1.00 12.10 C ATOM 110 O THR A 8 -1.104 -13.734 -19.898 1.00 40.11 O ATOM 111 CB THR A 8 -4.205 -12.864 -20.224 1.00 44.31 C ATOM 112 OG1 THR A 8 -4.119 -11.435 -20.197 1.00 14.43 O ATOM 113 CG2 THR A 8 -5.658 -13.293 -20.090 1.00 40.24 C ATOM 0 H THR A 8 -2.350 -11.673 -18.659 1.00 73.45 H new ATOM 0 HA THR A 8 -3.970 -14.130 -18.493 1.00 64.54 H new ATOM 0 HB THR A 8 -3.821 -13.233 -21.175 1.00 44.31 H new ATOM 0 HG1 THR A 8 -5.021 -11.052 -20.226 1.00 14.43 H new ATOM 0 HG21 THR A 8 -6.242 -12.857 -20.900 1.00 40.24 H new ATOM 0 HG22 THR A 8 -5.723 -14.380 -20.140 1.00 40.24 H new ATOM 0 HG23 THR A 8 -6.052 -12.950 -19.133 1.00 40.24 H new ATOM 121 N LYS A 9 -2.460 -15.525 -20.010 1.00 32.02 N ATOM 122 CA LYS A 9 -1.449 -16.392 -20.603 1.00 42.20 C ATOM 123 C LYS A 9 -1.261 -16.075 -22.083 1.00 42.31 C ATOM 124 O LYS A 9 -0.212 -16.361 -22.661 1.00 32.43 O ATOM 125 CB LYS A 9 -1.842 -17.861 -20.431 1.00 52.32 C ATOM 126 CG LYS A 9 -2.941 -18.311 -21.379 1.00 24.13 C ATOM 127 CD LYS A 9 -3.761 -19.443 -20.783 1.00 55.43 C ATOM 128 CE LYS A 9 -2.924 -20.698 -20.591 1.00 42.43 C ATOM 129 NZ LYS A 9 -3.190 -21.710 -21.651 1.00 10.42 N ATOM 0 H LYS A 9 -3.363 -15.975 -19.856 1.00 32.02 H new ATOM 0 HA LYS A 9 -0.505 -16.212 -20.088 1.00 42.20 H new ATOM 0 HB2 LYS A 9 -0.962 -18.485 -20.586 1.00 52.32 H new ATOM 0 HB3 LYS A 9 -2.170 -18.023 -19.404 1.00 52.32 H new ATOM 0 HG2 LYS A 9 -3.594 -17.468 -21.607 1.00 24.13 H new ATOM 0 HG3 LYS A 9 -2.500 -18.637 -22.321 1.00 24.13 H new ATOM 0 HD2 LYS A 9 -4.173 -19.129 -19.824 1.00 55.43 H new ATOM 0 HD3 LYS A 9 -4.606 -19.664 -21.436 1.00 55.43 H new ATOM 0 HE2 LYS A 9 -1.867 -20.434 -20.598 1.00 42.43 H new ATOM 0 HE3 LYS A 9 -3.138 -21.131 -19.614 1.00 42.43 H new ATOM 0 HZ1 LYS A 9 -2.600 -22.550 -21.485 1.00 10.42 H new ATOM 0 HZ2 LYS A 9 -4.194 -21.981 -21.628 1.00 10.42 H new ATOM 0 HZ3 LYS A 9 -2.962 -21.306 -22.582 1.00 10.42 H new ATOM 143 N SER A 10 -2.283 -15.480 -22.691 1.00 24.31 N ATOM 144 CA SER A 10 -2.230 -15.126 -24.104 1.00 72.35 C ATOM 145 C SER A 10 -1.497 -13.803 -24.306 1.00 74.54 C ATOM 146 O SER A 10 -0.631 -13.686 -25.173 1.00 52.34 O ATOM 147 CB SER A 10 -3.644 -15.032 -24.681 1.00 72.31 C ATOM 148 OG SER A 10 -4.582 -14.684 -23.678 1.00 10.53 O ATOM 0 H SER A 10 -3.157 -15.233 -22.227 1.00 24.31 H new ATOM 0 HA SER A 10 -1.682 -15.908 -24.629 1.00 72.35 H new ATOM 0 HB2 SER A 10 -3.666 -14.289 -25.478 1.00 72.31 H new ATOM 0 HB3 SER A 10 -3.922 -15.987 -25.128 1.00 72.31 H new ATOM 0 HG SER A 10 -5.477 -14.629 -24.073 1.00 10.53 H new ATOM 154 N LYS A 11 -1.851 -12.809 -23.499 1.00 74.23 N ATOM 155 CA LYS A 11 -1.228 -11.494 -23.586 1.00 54.32 C ATOM 156 C LYS A 11 0.010 -11.419 -22.699 1.00 42.32 C ATOM 157 O LYS A 11 0.828 -10.509 -22.834 1.00 75.24 O ATOM 158 CB LYS A 11 -2.226 -10.406 -23.180 1.00 60.43 C ATOM 159 CG LYS A 11 -3.561 -10.507 -23.898 1.00 43.13 C ATOM 160 CD LYS A 11 -4.715 -10.623 -22.916 1.00 64.25 C ATOM 161 CE LYS A 11 -6.034 -10.219 -23.557 1.00 21.14 C ATOM 162 NZ LYS A 11 -6.266 -8.751 -23.469 1.00 11.21 N ATOM 0 H LYS A 11 -2.567 -12.889 -22.777 1.00 74.23 H new ATOM 0 HA LYS A 11 -0.923 -11.332 -24.620 1.00 54.32 H new ATOM 0 HB2 LYS A 11 -2.396 -10.463 -22.105 1.00 60.43 H new ATOM 0 HB3 LYS A 11 -1.787 -9.429 -23.382 1.00 60.43 H new ATOM 0 HG2 LYS A 11 -3.704 -9.628 -24.527 1.00 43.13 H new ATOM 0 HG3 LYS A 11 -3.555 -11.374 -24.558 1.00 43.13 H new ATOM 0 HD2 LYS A 11 -4.784 -11.649 -22.554 1.00 64.25 H new ATOM 0 HD3 LYS A 11 -4.522 -9.991 -22.049 1.00 64.25 H new ATOM 0 HE2 LYS A 11 -6.038 -10.525 -24.603 1.00 21.14 H new ATOM 0 HE3 LYS A 11 -6.853 -10.746 -23.067 1.00 21.14 H new ATOM 0 HZ1 LYS A 11 -7.175 -8.516 -23.917 1.00 11.21 H new ATOM 0 HZ2 LYS A 11 -6.287 -8.462 -22.470 1.00 11.21 H new ATOM 0 HZ3 LYS A 11 -5.498 -8.248 -23.959 1.00 11.21 H new ATOM 176 N ASN A 12 0.143 -12.382 -21.793 1.00 12.21 N ATOM 177 CA ASN A 12 1.283 -12.425 -20.884 1.00 51.34 C ATOM 178 C ASN A 12 1.507 -11.066 -20.229 1.00 4.43 C ATOM 179 O ASN A 12 2.645 -10.662 -19.989 1.00 32.11 O ATOM 180 CB ASN A 12 2.544 -12.856 -21.636 1.00 2.33 C ATOM 181 CG ASN A 12 3.313 -13.937 -20.902 1.00 22.24 C ATOM 182 OD1 ASN A 12 2.777 -15.006 -20.609 1.00 12.12 O ATOM 183 ND2 ASN A 12 4.577 -13.663 -20.600 1.00 62.33 N ATOM 0 H ASN A 12 -0.524 -13.143 -21.669 1.00 12.21 H new ATOM 0 HA ASN A 12 1.067 -13.154 -20.103 1.00 51.34 H new ATOM 0 HB2 ASN A 12 2.267 -13.219 -22.626 1.00 2.33 H new ATOM 0 HB3 ASN A 12 3.190 -11.990 -21.783 1.00 2.33 H new ATOM 0 HD21 ASN A 12 5.144 -14.352 -20.106 1.00 62.33 H new ATOM 0 HD22 ASN A 12 4.981 -12.764 -20.862 1.00 62.33 H new ATOM 190 N GLU A 13 0.415 -10.365 -19.941 1.00 75.52 N ATOM 191 CA GLU A 13 0.493 -9.052 -19.313 1.00 50.34 C ATOM 192 C GLU A 13 -0.466 -8.956 -18.131 1.00 14.24 C ATOM 193 O GLU A 13 -1.593 -9.449 -18.189 1.00 13.21 O ATOM 194 CB GLU A 13 0.175 -7.955 -20.332 1.00 61.22 C ATOM 195 CG GLU A 13 -1.306 -7.828 -20.647 1.00 41.30 C ATOM 196 CD GLU A 13 -1.562 -7.347 -22.062 1.00 53.30 C ATOM 197 OE1 GLU A 13 -0.608 -6.860 -22.704 1.00 71.15 O ATOM 198 OE2 GLU A 13 -2.716 -7.456 -22.527 1.00 30.43 O ATOM 0 H GLU A 13 -0.534 -10.685 -20.133 1.00 75.52 H new ATOM 0 HA GLU A 13 1.510 -8.914 -18.946 1.00 50.34 H new ATOM 0 HB2 GLU A 13 0.540 -7.001 -19.952 1.00 61.22 H new ATOM 0 HB3 GLU A 13 0.718 -8.159 -21.255 1.00 61.22 H new ATOM 0 HG2 GLU A 13 -1.789 -8.795 -20.503 1.00 41.30 H new ATOM 0 HG3 GLU A 13 -1.765 -7.134 -19.943 1.00 41.30 H new ATOM 205 N CYS A 14 -0.011 -8.318 -17.057 1.00 71.23 N ATOM 206 CA CYS A 14 -0.826 -8.157 -15.860 1.00 35.55 C ATOM 207 C CYS A 14 -1.535 -6.806 -15.861 1.00 40.01 C ATOM 208 O CYS A 14 -1.225 -5.930 -16.669 1.00 64.30 O ATOM 209 CB CYS A 14 0.040 -8.290 -14.606 1.00 3.23 C ATOM 210 SG CYS A 14 -0.836 -8.980 -13.166 1.00 30.15 S ATOM 0 H CYS A 14 0.919 -7.904 -16.992 1.00 71.23 H new ATOM 0 HA CYS A 14 -1.581 -8.943 -15.857 1.00 35.55 H new ATOM 0 HB2 CYS A 14 0.896 -8.924 -14.835 1.00 3.23 H new ATOM 0 HB3 CYS A 14 0.432 -7.308 -14.343 1.00 3.23 H new ATOM 215 N LYS A 15 -2.489 -6.643 -14.950 1.00 64.23 N ATOM 216 CA LYS A 15 -3.241 -5.399 -14.844 1.00 13.01 C ATOM 217 C LYS A 15 -3.552 -5.074 -13.386 1.00 51.04 C ATOM 218 O LYS A 15 -4.148 -5.882 -12.673 1.00 65.25 O ATOM 219 CB LYS A 15 -4.542 -5.496 -15.644 1.00 50.34 C ATOM 220 CG LYS A 15 -5.526 -6.508 -15.085 1.00 74.34 C ATOM 221 CD LYS A 15 -6.576 -5.842 -14.212 1.00 21.14 C ATOM 222 CE LYS A 15 -6.963 -6.725 -13.035 1.00 13.52 C ATOM 223 NZ LYS A 15 -8.437 -6.748 -12.820 1.00 43.33 N ATOM 0 H LYS A 15 -2.759 -7.358 -14.274 1.00 64.23 H new ATOM 0 HA LYS A 15 -2.628 -4.597 -15.254 1.00 13.01 H new ATOM 0 HB2 LYS A 15 -5.017 -4.515 -15.669 1.00 50.34 H new ATOM 0 HB3 LYS A 15 -4.306 -5.762 -16.674 1.00 50.34 H new ATOM 0 HG2 LYS A 15 -6.014 -7.034 -15.906 1.00 74.34 H new ATOM 0 HG3 LYS A 15 -4.988 -7.256 -14.502 1.00 74.34 H new ATOM 0 HD2 LYS A 15 -6.194 -4.890 -13.844 1.00 21.14 H new ATOM 0 HD3 LYS A 15 -7.461 -5.621 -14.809 1.00 21.14 H new ATOM 0 HE2 LYS A 15 -6.606 -7.740 -13.209 1.00 13.52 H new ATOM 0 HE3 LYS A 15 -6.470 -6.364 -12.132 1.00 13.52 H new ATOM 0 HZ1 LYS A 15 -8.660 -7.360 -12.010 1.00 43.33 H new ATOM 0 HZ2 LYS A 15 -8.775 -5.783 -12.628 1.00 43.33 H new ATOM 0 HZ3 LYS A 15 -8.906 -7.117 -13.672 1.00 43.33 H new ATOM 237 N TYR A 16 -3.147 -3.887 -12.950 1.00 43.55 N ATOM 238 CA TYR A 16 -3.381 -3.455 -11.577 1.00 72.55 C ATOM 239 C TYR A 16 -4.035 -2.078 -11.543 1.00 52.52 C ATOM 240 O TYR A 16 -4.034 -1.351 -12.537 1.00 70.24 O ATOM 241 CB TYR A 16 -2.066 -3.427 -10.798 1.00 24.43 C ATOM 242 CG TYR A 16 -0.953 -2.694 -11.513 1.00 73.30 C ATOM 243 CD1 TYR A 16 -0.928 -1.306 -11.560 1.00 1.22 C ATOM 244 CD2 TYR A 16 0.071 -3.390 -12.143 1.00 4.32 C ATOM 245 CE1 TYR A 16 0.086 -0.632 -12.213 1.00 11.53 C ATOM 246 CE2 TYR A 16 1.090 -2.724 -12.797 1.00 11.13 C ATOM 247 CZ TYR A 16 1.093 -1.345 -12.829 1.00 54.01 C ATOM 248 OH TYR A 16 2.105 -0.678 -13.481 1.00 34.03 O ATOM 0 H TYR A 16 -2.655 -3.206 -13.528 1.00 43.55 H new ATOM 0 HA TYR A 16 -4.058 -4.170 -11.109 1.00 72.55 H new ATOM 0 HB2 TYR A 16 -2.237 -2.956 -9.830 1.00 24.43 H new ATOM 0 HB3 TYR A 16 -1.748 -4.451 -10.602 1.00 24.43 H new ATOM 0 HD1 TYR A 16 -1.714 -0.744 -11.078 1.00 1.22 H new ATOM 0 HD2 TYR A 16 0.071 -4.470 -12.121 1.00 4.32 H new ATOM 0 HE1 TYR A 16 0.090 0.448 -12.241 1.00 11.53 H new ATOM 0 HE2 TYR A 16 1.880 -3.280 -13.280 1.00 11.13 H new ATOM 0 HH TYR A 16 2.734 -1.327 -13.860 1.00 34.03 H new ATOM 258 N LYS A 17 -4.593 -1.723 -10.391 1.00 34.44 N ATOM 259 CA LYS A 17 -5.250 -0.432 -10.223 1.00 30.53 C ATOM 260 C LYS A 17 -4.336 0.553 -9.501 1.00 74.01 C ATOM 261 O LYS A 17 -3.946 0.328 -8.356 1.00 71.34 O ATOM 262 CB LYS A 17 -6.556 -0.599 -9.442 1.00 61.03 C ATOM 263 CG LYS A 17 -7.799 -0.333 -10.273 1.00 52.31 C ATOM 264 CD LYS A 17 -9.061 -0.410 -9.430 1.00 23.05 C ATOM 265 CE LYS A 17 -9.482 -1.851 -9.188 1.00 31.41 C ATOM 266 NZ LYS A 17 -10.888 -2.097 -9.613 1.00 11.23 N ATOM 0 H LYS A 17 -4.603 -2.312 -9.558 1.00 34.44 H new ATOM 0 HA LYS A 17 -5.474 -0.035 -11.213 1.00 30.53 H new ATOM 0 HB2 LYS A 17 -6.605 -1.613 -9.044 1.00 61.03 H new ATOM 0 HB3 LYS A 17 -6.548 0.078 -8.588 1.00 61.03 H new ATOM 0 HG2 LYS A 17 -7.727 0.653 -10.732 1.00 52.31 H new ATOM 0 HG3 LYS A 17 -7.858 -1.059 -11.084 1.00 52.31 H new ATOM 0 HD2 LYS A 17 -8.892 0.086 -8.474 1.00 23.05 H new ATOM 0 HD3 LYS A 17 -9.867 0.127 -9.930 1.00 23.05 H new ATOM 0 HE2 LYS A 17 -8.816 -2.520 -9.732 1.00 31.41 H new ATOM 0 HE3 LYS A 17 -9.376 -2.087 -8.129 1.00 31.41 H new ATOM 0 HZ1 LYS A 17 -11.137 -3.090 -9.432 1.00 11.23 H new ATOM 0 HZ2 LYS A 17 -11.527 -1.477 -9.076 1.00 11.23 H new ATOM 0 HZ3 LYS A 17 -10.984 -1.896 -10.629 1.00 11.23 H new ATOM 280 N ASN A 18 -4.000 1.646 -10.178 1.00 54.31 N ATOM 281 CA ASN A 18 -3.133 2.667 -9.600 1.00 73.33 C ATOM 282 C ASN A 18 -3.900 3.532 -8.605 1.00 10.20 C ATOM 283 O ASN A 18 -5.114 3.394 -8.453 1.00 22.03 O ATOM 284 CB ASN A 18 -2.538 3.544 -10.704 1.00 30.05 C ATOM 285 CG ASN A 18 -3.601 4.298 -11.480 1.00 21.45 C ATOM 286 OD1 ASN A 18 -4.791 4.201 -11.178 1.00 44.51 O ATOM 287 ND2 ASN A 18 -3.175 5.053 -12.485 1.00 61.24 N ATOM 0 H ASN A 18 -4.315 1.848 -11.127 1.00 54.31 H new ATOM 0 HA ASN A 18 -2.325 2.164 -9.069 1.00 73.33 H new ATOM 0 HB2 ASN A 18 -1.841 4.256 -10.262 1.00 30.05 H new ATOM 0 HB3 ASN A 18 -1.965 2.921 -11.390 1.00 30.05 H new ATOM 0 HD21 ASN A 18 -3.844 5.583 -13.044 1.00 61.24 H new ATOM 0 HD22 ASN A 18 -2.179 5.103 -12.699 1.00 61.24 H new ATOM 294 N ASP A 19 -3.183 4.425 -7.931 1.00 33.43 N ATOM 295 CA ASP A 19 -3.796 5.314 -6.951 1.00 2.40 C ATOM 296 C ASP A 19 -4.898 6.152 -7.592 1.00 34.42 C ATOM 297 O ASP A 19 -5.808 6.623 -6.911 1.00 14.13 O ATOM 298 CB ASP A 19 -2.739 6.229 -6.330 1.00 41.45 C ATOM 299 CG ASP A 19 -2.304 7.334 -7.273 1.00 15.50 C ATOM 300 OD1 ASP A 19 -3.072 8.305 -7.443 1.00 43.33 O ATOM 301 OD2 ASP A 19 -1.197 7.229 -7.840 1.00 2.14 O ATOM 0 H ASP A 19 -2.177 4.552 -8.045 1.00 33.43 H new ATOM 0 HA ASP A 19 -4.240 4.700 -6.168 1.00 2.40 H new ATOM 0 HB2 ASP A 19 -3.136 6.671 -5.416 1.00 41.45 H new ATOM 0 HB3 ASP A 19 -1.870 5.635 -6.045 1.00 41.45 H new ATOM 306 N ALA A 20 -4.809 6.333 -8.905 1.00 71.23 N ATOM 307 CA ALA A 20 -5.799 7.112 -9.638 1.00 12.20 C ATOM 308 C ALA A 20 -7.110 6.344 -9.776 1.00 4.50 C ATOM 309 O ALA A 20 -8.140 6.915 -10.131 1.00 12.04 O ATOM 310 CB ALA A 20 -5.262 7.493 -11.009 1.00 45.14 C ATOM 0 H ALA A 20 -4.061 5.951 -9.483 1.00 71.23 H new ATOM 0 HA ALA A 20 -5.999 8.022 -9.073 1.00 12.20 H new ATOM 0 HB1 ALA A 20 -6.012 8.074 -11.545 1.00 45.14 H new ATOM 0 HB2 ALA A 20 -4.357 8.089 -10.892 1.00 45.14 H new ATOM 0 HB3 ALA A 20 -5.032 6.589 -11.574 1.00 45.14 H new ATOM 316 N GLY A 21 -7.062 5.046 -9.494 1.00 31.12 N ATOM 317 CA GLY A 21 -8.252 4.221 -9.593 1.00 50.24 C ATOM 318 C GLY A 21 -8.406 3.589 -10.962 1.00 72.33 C ATOM 319 O GLY A 21 -9.158 2.629 -11.130 1.00 75.32 O ATOM 0 H GLY A 21 -6.221 4.551 -9.199 1.00 31.12 H new ATOM 0 HA2 GLY A 21 -8.211 3.437 -8.837 1.00 50.24 H new ATOM 0 HA3 GLY A 21 -9.131 4.828 -9.375 1.00 50.24 H new ATOM 323 N LYS A 22 -7.693 4.128 -11.945 1.00 53.32 N ATOM 324 CA LYS A 22 -7.754 3.612 -13.307 1.00 63.24 C ATOM 325 C LYS A 22 -7.040 2.268 -13.412 1.00 21.11 C ATOM 326 O LYS A 22 -6.115 1.984 -12.650 1.00 14.51 O ATOM 327 CB LYS A 22 -7.127 4.611 -14.282 1.00 3.40 C ATOM 328 CG LYS A 22 -8.083 5.700 -14.736 1.00 14.43 C ATOM 329 CD LYS A 22 -7.422 7.068 -14.716 1.00 25.01 C ATOM 330 CE LYS A 22 -6.464 7.241 -15.885 1.00 72.21 C ATOM 331 NZ LYS A 22 -6.843 8.395 -16.746 1.00 40.41 N ATOM 0 H LYS A 22 -7.066 4.923 -11.823 1.00 53.32 H new ATOM 0 HA LYS A 22 -8.803 3.469 -13.567 1.00 63.24 H new ATOM 0 HB2 LYS A 22 -6.261 5.074 -13.808 1.00 3.40 H new ATOM 0 HB3 LYS A 22 -6.762 4.072 -15.156 1.00 3.40 H new ATOM 0 HG2 LYS A 22 -8.434 5.480 -15.744 1.00 14.43 H new ATOM 0 HG3 LYS A 22 -8.959 5.709 -14.088 1.00 14.43 H new ATOM 0 HD2 LYS A 22 -8.187 7.844 -14.753 1.00 25.01 H new ATOM 0 HD3 LYS A 22 -6.881 7.198 -13.779 1.00 25.01 H new ATOM 0 HE2 LYS A 22 -5.452 7.387 -15.507 1.00 72.21 H new ATOM 0 HE3 LYS A 22 -6.453 6.330 -16.483 1.00 72.21 H new ATOM 0 HZ1 LYS A 22 -6.166 8.479 -17.531 1.00 40.41 H new ATOM 0 HZ2 LYS A 22 -7.799 8.244 -17.128 1.00 40.41 H new ATOM 0 HZ3 LYS A 22 -6.829 9.268 -16.182 1.00 40.41 H new ATOM 345 N ASP A 23 -7.474 1.445 -14.360 1.00 62.02 N ATOM 346 CA ASP A 23 -6.874 0.132 -14.566 1.00 33.41 C ATOM 347 C ASP A 23 -5.725 0.209 -15.566 1.00 54.45 C ATOM 348 O ASP A 23 -5.918 0.591 -16.722 1.00 23.24 O ATOM 349 CB ASP A 23 -7.928 -0.862 -15.057 1.00 30.43 C ATOM 350 CG ASP A 23 -8.555 -0.440 -16.371 1.00 4.00 C ATOM 351 OD1 ASP A 23 -9.561 0.299 -16.338 1.00 23.32 O ATOM 352 OD2 ASP A 23 -8.039 -0.849 -17.433 1.00 15.11 O ATOM 0 H ASP A 23 -8.239 1.664 -14.998 1.00 62.02 H new ATOM 0 HA ASP A 23 -6.477 -0.212 -13.611 1.00 33.41 H new ATOM 0 HB2 ASP A 23 -7.470 -1.844 -15.175 1.00 30.43 H new ATOM 0 HB3 ASP A 23 -8.707 -0.963 -14.302 1.00 30.43 H new ATOM 357 N THR A 24 -4.529 -0.154 -15.115 1.00 44.43 N ATOM 358 CA THR A 24 -3.348 -0.123 -15.969 1.00 52.14 C ATOM 359 C THR A 24 -2.801 -1.527 -16.202 1.00 54.33 C ATOM 360 O THR A 24 -2.660 -2.312 -15.265 1.00 33.21 O ATOM 361 CB THR A 24 -2.237 0.754 -15.361 1.00 54.14 C ATOM 362 OG1 THR A 24 -2.706 2.097 -15.201 1.00 55.51 O ATOM 363 CG2 THR A 24 -0.998 0.746 -16.243 1.00 41.13 C ATOM 0 H THR A 24 -4.352 -0.473 -14.162 1.00 44.43 H new ATOM 0 HA THR A 24 -3.659 0.306 -16.922 1.00 52.14 H new ATOM 0 HB THR A 24 -1.973 0.343 -14.387 1.00 54.14 H new ATOM 0 HG1 THR A 24 -1.995 2.648 -14.812 1.00 55.51 H new ATOM 0 HG21 THR A 24 -0.227 1.372 -15.793 1.00 41.13 H new ATOM 0 HG22 THR A 24 -0.626 -0.274 -16.339 1.00 41.13 H new ATOM 0 HG23 THR A 24 -1.251 1.134 -17.229 1.00 41.13 H new ATOM 371 N PHE A 25 -2.494 -1.836 -17.458 1.00 31.24 N ATOM 372 CA PHE A 25 -1.962 -3.147 -17.814 1.00 14.44 C ATOM 373 C PHE A 25 -0.509 -3.039 -18.266 1.00 30.32 C ATOM 374 O PHE A 25 -0.134 -2.100 -18.968 1.00 12.31 O ATOM 375 CB PHE A 25 -2.807 -3.780 -18.921 1.00 54.31 C ATOM 376 CG PHE A 25 -3.077 -2.854 -20.073 1.00 65.10 C ATOM 377 CD1 PHE A 25 -2.178 -2.754 -21.123 1.00 72.10 C ATOM 378 CD2 PHE A 25 -4.228 -2.084 -20.105 1.00 42.35 C ATOM 379 CE1 PHE A 25 -2.423 -1.904 -22.185 1.00 1.42 C ATOM 380 CE2 PHE A 25 -4.478 -1.232 -21.165 1.00 11.13 C ATOM 381 CZ PHE A 25 -3.574 -1.141 -22.205 1.00 50.20 C ATOM 0 H PHE A 25 -2.604 -1.197 -18.246 1.00 31.24 H new ATOM 0 HA PHE A 25 -2.002 -3.781 -16.928 1.00 14.44 H new ATOM 0 HB2 PHE A 25 -2.298 -4.670 -19.292 1.00 54.31 H new ATOM 0 HB3 PHE A 25 -3.757 -4.109 -18.499 1.00 54.31 H new ATOM 0 HD1 PHE A 25 -1.276 -3.347 -21.111 1.00 72.10 H new ATOM 0 HD2 PHE A 25 -4.938 -2.150 -19.294 1.00 42.35 H new ATOM 0 HE1 PHE A 25 -1.715 -1.837 -22.998 1.00 1.42 H new ATOM 0 HE2 PHE A 25 -5.380 -0.638 -21.180 1.00 11.13 H new ATOM 0 HZ PHE A 25 -3.767 -0.474 -23.033 1.00 50.20 H new ATOM 391 N ILE A 26 0.304 -4.008 -17.858 1.00 2.43 N ATOM 392 CA ILE A 26 1.716 -4.023 -18.221 1.00 12.42 C ATOM 393 C ILE A 26 2.179 -5.433 -18.570 1.00 33.14 C ATOM 394 O ILE A 26 1.722 -6.412 -17.979 1.00 60.45 O ATOM 395 CB ILE A 26 2.596 -3.472 -17.083 1.00 33.42 C ATOM 396 CG1 ILE A 26 4.021 -3.229 -17.583 1.00 21.31 C ATOM 397 CG2 ILE A 26 2.599 -4.434 -15.904 1.00 11.23 C ATOM 398 CD1 ILE A 26 4.594 -1.897 -17.152 1.00 31.44 C ATOM 0 H ILE A 26 0.009 -4.792 -17.276 1.00 2.43 H new ATOM 0 HA ILE A 26 1.824 -3.381 -19.095 1.00 12.42 H new ATOM 0 HB ILE A 26 2.181 -2.521 -16.750 1.00 33.42 H new ATOM 0 HG12 ILE A 26 4.666 -4.028 -17.218 1.00 21.31 H new ATOM 0 HG13 ILE A 26 4.030 -3.284 -18.672 1.00 21.31 H new ATOM 0 HG21 ILE A 26 3.225 -4.031 -15.108 1.00 11.23 H new ATOM 0 HG22 ILE A 26 1.581 -4.562 -15.536 1.00 11.23 H new ATOM 0 HG23 ILE A 26 2.993 -5.399 -16.223 1.00 11.23 H new ATOM 0 HD11 ILE A 26 5.606 -1.793 -17.542 1.00 31.44 H new ATOM 0 HD12 ILE A 26 3.971 -1.091 -17.539 1.00 31.44 H new ATOM 0 HD13 ILE A 26 4.618 -1.846 -16.063 1.00 31.44 H new ATOM 410 N LYS A 27 3.090 -5.530 -19.532 1.00 11.32 N ATOM 411 CA LYS A 27 3.619 -6.820 -19.959 1.00 12.24 C ATOM 412 C LYS A 27 4.445 -7.463 -18.850 1.00 3.25 C ATOM 413 O LYS A 27 5.095 -6.771 -18.065 1.00 63.20 O ATOM 414 CB LYS A 27 4.475 -6.652 -21.216 1.00 22.32 C ATOM 415 CG LYS A 27 3.839 -5.765 -22.272 1.00 34.43 C ATOM 416 CD LYS A 27 4.450 -4.374 -22.274 1.00 63.53 C ATOM 417 CE LYS A 27 3.447 -3.325 -22.726 1.00 55.12 C ATOM 418 NZ LYS A 27 4.025 -2.407 -23.747 1.00 32.43 N ATOM 0 H LYS A 27 3.478 -4.730 -20.031 1.00 11.32 H new ATOM 0 HA LYS A 27 2.777 -7.474 -20.185 1.00 12.24 H new ATOM 0 HB2 LYS A 27 5.440 -6.232 -20.934 1.00 22.32 H new ATOM 0 HB3 LYS A 27 4.669 -7.634 -21.647 1.00 22.32 H new ATOM 0 HG2 LYS A 27 3.965 -6.220 -23.254 1.00 34.43 H new ATOM 0 HG3 LYS A 27 2.767 -5.692 -22.090 1.00 34.43 H new ATOM 0 HD2 LYS A 27 4.806 -4.131 -21.273 1.00 63.53 H new ATOM 0 HD3 LYS A 27 5.317 -4.358 -22.934 1.00 63.53 H new ATOM 0 HE2 LYS A 27 2.567 -3.818 -23.138 1.00 55.12 H new ATOM 0 HE3 LYS A 27 3.114 -2.746 -21.865 1.00 55.12 H new ATOM 0 HZ1 LYS A 27 3.310 -1.707 -24.029 1.00 32.43 H new ATOM 0 HZ2 LYS A 27 4.850 -1.917 -23.346 1.00 32.43 H new ATOM 0 HZ3 LYS A 27 4.320 -2.956 -24.580 1.00 32.43 H new ATOM 432 N CYS A 28 4.417 -8.790 -18.791 1.00 23.03 N ATOM 433 CA CYS A 28 5.164 -9.527 -17.779 1.00 24.12 C ATOM 434 C CYS A 28 6.444 -10.115 -18.368 1.00 15.12 C ATOM 435 O CYS A 28 6.593 -10.249 -19.583 1.00 11.05 O ATOM 436 CB CYS A 28 4.301 -10.644 -17.190 1.00 33.20 C ATOM 437 SG CYS A 28 3.309 -10.136 -15.749 1.00 23.35 S ATOM 0 H CYS A 28 3.885 -9.377 -19.433 1.00 23.03 H new ATOM 0 HA CYS A 28 5.436 -8.831 -16.986 1.00 24.12 H new ATOM 0 HB2 CYS A 28 3.632 -11.018 -17.965 1.00 33.20 H new ATOM 0 HB3 CYS A 28 4.947 -11.473 -16.899 1.00 33.20 H new ATOM 442 N PRO A 29 7.389 -10.475 -17.487 1.00 43.33 N ATOM 443 CA PRO A 29 8.672 -11.055 -17.896 1.00 51.22 C ATOM 444 C PRO A 29 8.518 -12.465 -18.456 1.00 43.21 C ATOM 445 O PRO A 29 7.752 -13.273 -17.931 1.00 10.32 O ATOM 446 CB PRO A 29 9.480 -11.081 -16.596 1.00 50.34 C ATOM 447 CG PRO A 29 8.456 -11.128 -15.515 1.00 5.30 C ATOM 448 CD PRO A 29 7.279 -10.344 -16.025 1.00 1.52 C ATOM 0 HA PRO A 29 9.143 -10.482 -18.695 1.00 51.22 H new ATOM 0 HB2 PRO A 29 10.138 -11.949 -16.556 1.00 50.34 H new ATOM 0 HB3 PRO A 29 10.112 -10.198 -16.505 1.00 50.34 H new ATOM 0 HG2 PRO A 29 8.172 -12.156 -15.291 1.00 5.30 H new ATOM 0 HG3 PRO A 29 8.843 -10.696 -14.592 1.00 5.30 H new ATOM 0 HD2 PRO A 29 6.337 -10.748 -15.655 1.00 1.52 H new ATOM 0 HD3 PRO A 29 7.324 -9.301 -15.711 1.00 1.52 H new ATOM 456 N LYS A 30 9.252 -12.755 -19.525 1.00 70.12 N ATOM 457 CA LYS A 30 9.199 -14.068 -20.156 1.00 63.43 C ATOM 458 C LYS A 30 10.174 -15.033 -19.488 1.00 45.44 C ATOM 459 O LYS A 30 10.413 -16.134 -19.985 1.00 52.52 O ATOM 460 CB LYS A 30 9.521 -13.953 -21.648 1.00 75.41 C ATOM 461 CG LYS A 30 8.298 -13.716 -22.517 1.00 74.22 C ATOM 462 CD LYS A 30 8.685 -13.412 -23.954 1.00 44.44 C ATOM 463 CE LYS A 30 7.496 -12.907 -24.758 1.00 4.15 C ATOM 464 NZ LYS A 30 7.595 -13.288 -26.194 1.00 21.23 N ATOM 0 H LYS A 30 9.891 -12.098 -19.973 1.00 70.12 H new ATOM 0 HA LYS A 30 8.189 -14.460 -20.037 1.00 63.43 H new ATOM 0 HB2 LYS A 30 10.226 -13.135 -21.797 1.00 75.41 H new ATOM 0 HB3 LYS A 30 10.018 -14.866 -21.976 1.00 75.41 H new ATOM 0 HG2 LYS A 30 7.656 -14.596 -22.491 1.00 74.22 H new ATOM 0 HG3 LYS A 30 7.718 -12.886 -22.112 1.00 74.22 H new ATOM 0 HD2 LYS A 30 9.478 -12.665 -23.968 1.00 44.44 H new ATOM 0 HD3 LYS A 30 9.086 -14.311 -24.422 1.00 44.44 H new ATOM 0 HE2 LYS A 30 6.575 -13.312 -24.338 1.00 4.15 H new ATOM 0 HE3 LYS A 30 7.435 -11.822 -24.674 1.00 4.15 H new ATOM 0 HZ1 LYS A 30 6.766 -12.925 -26.707 1.00 21.23 H new ATOM 0 HZ2 LYS A 30 8.461 -12.881 -26.602 1.00 21.23 H new ATOM 0 HZ3 LYS A 30 7.627 -14.324 -26.277 1.00 21.23 H new ATOM 478 N PHE A 31 10.735 -14.612 -18.359 1.00 33.40 N ATOM 479 CA PHE A 31 11.684 -15.439 -17.623 1.00 33.24 C ATOM 480 C PHE A 31 10.962 -16.539 -16.850 1.00 74.42 C ATOM 481 O PHE A 31 9.850 -16.341 -16.360 1.00 20.14 O ATOM 482 CB PHE A 31 12.503 -14.578 -16.659 1.00 40.24 C ATOM 483 CG PHE A 31 13.645 -13.860 -17.320 1.00 51.13 C ATOM 484 CD1 PHE A 31 14.601 -14.563 -18.036 1.00 1.43 C ATOM 485 CD2 PHE A 31 13.762 -12.483 -17.227 1.00 13.52 C ATOM 486 CE1 PHE A 31 15.653 -13.905 -18.644 1.00 41.51 C ATOM 487 CE2 PHE A 31 14.811 -11.819 -17.834 1.00 4.24 C ATOM 488 CZ PHE A 31 15.758 -12.531 -18.544 1.00 52.10 C ATOM 0 H PHE A 31 10.549 -13.704 -17.934 1.00 33.40 H new ATOM 0 HA PHE A 31 12.356 -15.906 -18.344 1.00 33.24 H new ATOM 0 HB2 PHE A 31 11.846 -13.845 -16.191 1.00 40.24 H new ATOM 0 HB3 PHE A 31 12.894 -15.211 -15.862 1.00 40.24 H new ATOM 0 HD1 PHE A 31 14.523 -15.637 -18.120 1.00 1.43 H new ATOM 0 HD2 PHE A 31 13.024 -11.921 -16.673 1.00 13.52 H new ATOM 0 HE1 PHE A 31 16.393 -14.465 -19.197 1.00 41.51 H new ATOM 0 HE2 PHE A 31 14.890 -10.745 -17.753 1.00 4.24 H new ATOM 0 HZ PHE A 31 16.579 -12.015 -19.020 1.00 52.10 H new ATOM 498 N ASP A 32 11.601 -17.699 -16.747 1.00 64.03 N ATOM 499 CA ASP A 32 11.022 -18.832 -16.035 1.00 15.54 C ATOM 500 C ASP A 32 10.787 -18.488 -14.567 1.00 2.30 C ATOM 501 O ASP A 32 10.020 -19.158 -13.877 1.00 64.21 O ATOM 502 CB ASP A 32 11.935 -20.053 -16.146 1.00 21.25 C ATOM 503 CG ASP A 32 11.399 -21.092 -17.111 1.00 54.52 C ATOM 504 OD1 ASP A 32 11.714 -21.000 -18.316 1.00 71.43 O ATOM 505 OD2 ASP A 32 10.664 -21.996 -16.662 1.00 3.23 O ATOM 0 H ASP A 32 12.521 -17.879 -17.148 1.00 64.03 H new ATOM 0 HA ASP A 32 10.061 -19.065 -16.494 1.00 15.54 H new ATOM 0 HB2 ASP A 32 12.925 -19.734 -16.473 1.00 21.25 H new ATOM 0 HB3 ASP A 32 12.055 -20.504 -15.161 1.00 21.25 H new ATOM 510 N ASN A 33 11.454 -17.439 -14.096 1.00 41.24 N ATOM 511 CA ASN A 33 11.320 -17.007 -12.710 1.00 13.21 C ATOM 512 C ASN A 33 9.930 -16.433 -12.451 1.00 72.22 C ATOM 513 O ASN A 33 9.386 -16.564 -11.355 1.00 32.45 O ATOM 514 CB ASN A 33 12.386 -15.962 -12.374 1.00 14.02 C ATOM 515 CG ASN A 33 13.672 -16.589 -11.873 1.00 65.25 C ATOM 516 OD1 ASN A 33 13.776 -16.975 -10.709 1.00 3.10 O ATOM 517 ND2 ASN A 33 14.661 -16.694 -12.754 1.00 50.51 N ATOM 0 H ASN A 33 12.093 -16.873 -14.654 1.00 41.24 H new ATOM 0 HA ASN A 33 11.460 -17.878 -12.069 1.00 13.21 H new ATOM 0 HB2 ASN A 33 12.598 -15.365 -13.261 1.00 14.02 H new ATOM 0 HB3 ASN A 33 11.998 -15.281 -11.616 1.00 14.02 H new ATOM 0 HD21 ASN A 33 15.551 -17.108 -12.475 1.00 50.51 H new ATOM 0 HD22 ASN A 33 14.531 -16.361 -13.709 1.00 50.51 H new ATOM 524 N LYS A 34 9.360 -15.797 -13.469 1.00 13.22 N ATOM 525 CA LYS A 34 8.032 -15.204 -13.354 1.00 65.11 C ATOM 526 C LYS A 34 7.387 -15.045 -14.727 1.00 44.51 C ATOM 527 O LYS A 34 7.954 -14.417 -15.622 1.00 3.11 O ATOM 528 CB LYS A 34 8.117 -13.844 -12.658 1.00 22.14 C ATOM 529 CG LYS A 34 8.197 -13.940 -11.144 1.00 14.12 C ATOM 530 CD LYS A 34 9.620 -13.751 -10.647 1.00 21.20 C ATOM 531 CE LYS A 34 9.853 -14.479 -9.332 1.00 35.02 C ATOM 532 NZ LYS A 34 10.784 -13.732 -8.442 1.00 22.42 N ATOM 0 H LYS A 34 9.797 -15.679 -14.383 1.00 13.22 H new ATOM 0 HA LYS A 34 7.413 -15.873 -12.756 1.00 65.11 H new ATOM 0 HB2 LYS A 34 8.993 -13.311 -13.027 1.00 22.14 H new ATOM 0 HB3 LYS A 34 7.244 -13.250 -12.931 1.00 22.14 H new ATOM 0 HG2 LYS A 34 7.551 -13.185 -10.696 1.00 14.12 H new ATOM 0 HG3 LYS A 34 7.824 -14.911 -10.820 1.00 14.12 H new ATOM 0 HD2 LYS A 34 10.320 -14.119 -11.397 1.00 21.20 H new ATOM 0 HD3 LYS A 34 9.823 -12.688 -10.516 1.00 21.20 H new ATOM 0 HE2 LYS A 34 8.900 -14.622 -8.822 1.00 35.02 H new ATOM 0 HE3 LYS A 34 10.259 -15.470 -9.533 1.00 35.02 H new ATOM 0 HZ1 LYS A 34 11.024 -14.320 -7.618 1.00 22.42 H new ATOM 0 HZ2 LYS A 34 11.652 -13.499 -8.965 1.00 22.42 H new ATOM 0 HZ3 LYS A 34 10.328 -12.855 -8.120 1.00 22.42 H new ATOM 546 N LYS A 35 6.198 -15.615 -14.887 1.00 22.21 N ATOM 547 CA LYS A 35 5.474 -15.534 -16.150 1.00 33.43 C ATOM 548 C LYS A 35 4.019 -15.957 -15.971 1.00 22.35 C ATOM 549 O LYS A 35 3.625 -16.424 -14.901 1.00 52.04 O ATOM 550 CB LYS A 35 6.146 -16.416 -17.204 1.00 61.24 C ATOM 551 CG LYS A 35 6.066 -17.901 -16.896 1.00 64.31 C ATOM 552 CD LYS A 35 6.236 -18.741 -18.151 1.00 21.21 C ATOM 553 CE LYS A 35 7.420 -19.689 -18.031 1.00 74.04 C ATOM 554 NZ LYS A 35 7.222 -20.689 -16.946 1.00 1.24 N ATOM 0 H LYS A 35 5.715 -16.139 -14.157 1.00 22.21 H new ATOM 0 HA LYS A 35 5.494 -14.497 -16.486 1.00 33.43 H new ATOM 0 HB2 LYS A 35 5.681 -16.229 -18.172 1.00 61.24 H new ATOM 0 HB3 LYS A 35 7.194 -16.128 -17.292 1.00 61.24 H new ATOM 0 HG2 LYS A 35 6.837 -18.166 -16.173 1.00 64.31 H new ATOM 0 HG3 LYS A 35 5.105 -18.126 -16.434 1.00 64.31 H new ATOM 0 HD2 LYS A 35 5.327 -19.314 -18.333 1.00 21.21 H new ATOM 0 HD3 LYS A 35 6.378 -18.087 -19.011 1.00 21.21 H new ATOM 0 HE2 LYS A 35 7.569 -20.206 -18.979 1.00 74.04 H new ATOM 0 HE3 LYS A 35 8.326 -19.115 -17.835 1.00 74.04 H new ATOM 0 HZ1 LYS A 35 7.876 -21.485 -17.084 1.00 1.24 H new ATOM 0 HZ2 LYS A 35 7.408 -20.243 -16.025 1.00 1.24 H new ATOM 0 HZ3 LYS A 35 6.243 -21.038 -16.970 1.00 1.24 H new ATOM 568 N CYS A 36 3.226 -15.793 -17.024 1.00 12.53 N ATOM 569 CA CYS A 36 1.815 -16.158 -16.984 1.00 1.14 C ATOM 570 C CYS A 36 1.589 -17.524 -17.624 1.00 73.32 C ATOM 571 O CYS A 36 1.839 -17.714 -18.815 1.00 21.10 O ATOM 572 CB CYS A 36 0.972 -15.101 -17.700 1.00 3.22 C ATOM 573 SG CYS A 36 -0.504 -14.573 -16.772 1.00 2.21 S ATOM 0 H CYS A 36 3.537 -15.409 -17.917 1.00 12.53 H new ATOM 0 HA CYS A 36 1.508 -16.210 -15.939 1.00 1.14 H new ATOM 0 HB2 CYS A 36 1.595 -14.229 -17.898 1.00 3.22 H new ATOM 0 HB3 CYS A 36 0.658 -15.495 -18.667 1.00 3.22 H new ATOM 578 N THR A 37 1.113 -18.475 -16.826 1.00 14.34 N ATOM 579 CA THR A 37 0.853 -19.823 -17.313 1.00 60.40 C ATOM 580 C THR A 37 -0.622 -20.013 -17.646 1.00 35.44 C ATOM 581 O THR A 37 -0.974 -20.780 -18.543 1.00 0.23 O ATOM 582 CB THR A 37 1.276 -20.885 -16.280 1.00 75.11 C ATOM 583 OG1 THR A 37 0.900 -22.189 -16.737 1.00 21.45 O ATOM 584 CG2 THR A 37 0.633 -20.611 -14.929 1.00 3.14 C ATOM 0 H THR A 37 0.900 -18.335 -15.838 1.00 14.34 H new ATOM 0 HA THR A 37 1.446 -19.951 -18.219 1.00 60.40 H new ATOM 0 HB THR A 37 2.359 -20.839 -16.166 1.00 75.11 H new ATOM 0 HG1 THR A 37 1.174 -22.859 -16.076 1.00 21.45 H new ATOM 0 HG21 THR A 37 0.946 -21.373 -14.216 1.00 3.14 H new ATOM 0 HG22 THR A 37 0.943 -19.630 -14.571 1.00 3.14 H new ATOM 0 HG23 THR A 37 -0.452 -20.633 -15.031 1.00 3.14 H new ATOM 592 N LYS A 38 -1.483 -19.310 -16.918 1.00 35.34 N ATOM 593 CA LYS A 38 -2.922 -19.399 -17.136 1.00 73.30 C ATOM 594 C LYS A 38 -3.560 -18.014 -17.133 1.00 1.34 C ATOM 595 O LYS A 38 -2.992 -17.060 -16.599 1.00 35.30 O ATOM 596 CB LYS A 38 -3.569 -20.273 -16.059 1.00 14.22 C ATOM 597 CG LYS A 38 -4.530 -21.310 -16.613 1.00 71.52 C ATOM 598 CD LYS A 38 -3.960 -22.715 -16.500 1.00 54.42 C ATOM 599 CE LYS A 38 -4.813 -23.724 -17.253 1.00 34.44 C ATOM 600 NZ LYS A 38 -6.109 -23.979 -16.564 1.00 1.33 N ATOM 0 H LYS A 38 -1.209 -18.672 -16.171 1.00 35.34 H new ATOM 0 HA LYS A 38 -3.088 -19.854 -18.113 1.00 73.30 H new ATOM 0 HB2 LYS A 38 -2.786 -20.780 -15.496 1.00 14.22 H new ATOM 0 HB3 LYS A 38 -4.103 -19.633 -15.357 1.00 14.22 H new ATOM 0 HG2 LYS A 38 -5.476 -21.256 -16.074 1.00 71.52 H new ATOM 0 HG3 LYS A 38 -4.745 -21.087 -17.658 1.00 71.52 H new ATOM 0 HD2 LYS A 38 -2.944 -22.730 -16.894 1.00 54.42 H new ATOM 0 HD3 LYS A 38 -3.898 -23.001 -15.450 1.00 54.42 H new ATOM 0 HE2 LYS A 38 -5.004 -23.357 -18.262 1.00 34.44 H new ATOM 0 HE3 LYS A 38 -4.264 -24.661 -17.353 1.00 34.44 H new ATOM 0 HZ1 LYS A 38 -6.661 -24.672 -17.109 1.00 1.33 H new ATOM 0 HZ2 LYS A 38 -5.928 -24.353 -15.611 1.00 1.33 H new ATOM 0 HZ3 LYS A 38 -6.644 -23.090 -16.491 1.00 1.33 H new ATOM 614 N ASP A 39 -4.742 -17.910 -17.730 1.00 10.03 N ATOM 615 CA ASP A 39 -5.458 -16.641 -17.793 1.00 60.10 C ATOM 616 C ASP A 39 -6.075 -16.297 -16.441 1.00 21.21 C ATOM 617 O ASP A 39 -6.288 -17.173 -15.604 1.00 72.42 O ATOM 618 CB ASP A 39 -6.548 -16.699 -18.865 1.00 5.22 C ATOM 619 CG ASP A 39 -7.440 -17.916 -18.718 1.00 41.44 C ATOM 620 OD1 ASP A 39 -8.397 -17.857 -17.917 1.00 65.34 O ATOM 621 OD2 ASP A 39 -7.182 -18.926 -19.405 1.00 52.13 O ATOM 0 H ASP A 39 -5.225 -18.689 -18.177 1.00 10.03 H new ATOM 0 HA ASP A 39 -4.743 -15.861 -18.054 1.00 60.10 H new ATOM 0 HB2 ASP A 39 -7.157 -15.797 -18.809 1.00 5.22 H new ATOM 0 HB3 ASP A 39 -6.084 -16.709 -19.851 1.00 5.22 H new ATOM 626 N ASN A 40 -6.358 -15.015 -16.234 1.00 72.13 N ATOM 627 CA ASN A 40 -6.949 -14.555 -14.983 1.00 11.01 C ATOM 628 C ASN A 40 -6.000 -14.794 -13.813 1.00 4.22 C ATOM 629 O ASN A 40 -6.414 -14.797 -12.655 1.00 34.43 O ATOM 630 CB ASN A 40 -8.278 -15.269 -14.730 1.00 14.05 C ATOM 631 CG ASN A 40 -9.285 -14.383 -14.020 1.00 65.15 C ATOM 632 OD1 ASN A 40 -10.246 -13.908 -14.626 1.00 64.40 O ATOM 633 ND2 ASN A 40 -9.067 -14.156 -12.730 1.00 70.23 N ATOM 0 H ASN A 40 -6.188 -14.276 -16.917 1.00 72.13 H new ATOM 0 HA ASN A 40 -7.130 -13.484 -15.068 1.00 11.01 H new ATOM 0 HB2 ASN A 40 -8.696 -15.600 -15.681 1.00 14.05 H new ATOM 0 HB3 ASN A 40 -8.099 -16.163 -14.132 1.00 14.05 H new ATOM 0 HD21 ASN A 40 -9.709 -13.567 -12.200 1.00 70.23 H new ATOM 0 HD22 ASN A 40 -8.257 -14.571 -12.269 1.00 70.23 H new ATOM 640 N ASN A 41 -4.723 -14.992 -14.125 1.00 30.42 N ATOM 641 CA ASN A 41 -3.714 -15.232 -13.099 1.00 40.04 C ATOM 642 C ASN A 41 -3.642 -14.062 -12.123 1.00 13.11 C ATOM 643 O ASN A 41 -4.481 -13.161 -12.153 1.00 42.12 O ATOM 644 CB ASN A 41 -2.345 -15.457 -13.744 1.00 61.13 C ATOM 645 CG ASN A 41 -1.738 -16.793 -13.361 1.00 3.23 C ATOM 646 OD1 ASN A 41 -1.821 -17.217 -12.208 1.00 0.10 O ATOM 647 ND2 ASN A 41 -1.122 -17.463 -14.328 1.00 53.53 N ATOM 0 H ASN A 41 -4.363 -14.991 -15.079 1.00 30.42 H new ATOM 0 HA ASN A 41 -4.000 -16.127 -12.546 1.00 40.04 H new ATOM 0 HB2 ASN A 41 -2.444 -15.403 -14.828 1.00 61.13 H new ATOM 0 HB3 ASN A 41 -1.670 -14.655 -13.446 1.00 61.13 H new ATOM 0 HD21 ASN A 41 -0.694 -18.367 -14.129 1.00 53.53 H new ATOM 0 HD22 ASN A 41 -1.077 -17.074 -15.270 1.00 53.53 H new ATOM 654 N LYS A 42 -2.634 -14.082 -11.257 1.00 54.23 N ATOM 655 CA LYS A 42 -2.450 -13.023 -10.272 1.00 53.22 C ATOM 656 C LYS A 42 -0.983 -12.618 -10.176 1.00 24.40 C ATOM 657 O LYS A 42 -0.087 -13.435 -10.394 1.00 74.32 O ATOM 658 CB LYS A 42 -2.955 -13.479 -8.902 1.00 34.44 C ATOM 659 CG LYS A 42 -4.009 -12.562 -8.305 1.00 63.01 C ATOM 660 CD LYS A 42 -5.355 -12.741 -8.987 1.00 21.22 C ATOM 661 CE LYS A 42 -5.937 -14.120 -8.717 1.00 32.12 C ATOM 662 NZ LYS A 42 -7.426 -14.105 -8.728 1.00 33.20 N ATOM 0 H LYS A 42 -1.932 -14.821 -11.218 1.00 54.23 H new ATOM 0 HA LYS A 42 -3.027 -12.157 -10.595 1.00 53.22 H new ATOM 0 HB2 LYS A 42 -3.369 -14.483 -8.993 1.00 34.44 H new ATOM 0 HB3 LYS A 42 -2.111 -13.543 -8.216 1.00 34.44 H new ATOM 0 HG2 LYS A 42 -4.110 -12.768 -7.239 1.00 63.01 H new ATOM 0 HG3 LYS A 42 -3.687 -11.525 -8.401 1.00 63.01 H new ATOM 0 HD2 LYS A 42 -6.048 -11.977 -8.634 1.00 21.22 H new ATOM 0 HD3 LYS A 42 -5.242 -12.597 -10.061 1.00 21.22 H new ATOM 0 HE2 LYS A 42 -5.575 -14.821 -9.470 1.00 32.12 H new ATOM 0 HE3 LYS A 42 -5.584 -14.480 -7.751 1.00 32.12 H new ATOM 0 HZ1 LYS A 42 -7.784 -15.063 -8.540 1.00 33.20 H new ATOM 0 HZ2 LYS A 42 -7.772 -13.456 -7.993 1.00 33.20 H new ATOM 0 HZ3 LYS A 42 -7.763 -13.786 -9.659 1.00 33.20 H new ATOM 676 N CYS A 43 -0.742 -11.354 -9.847 1.00 15.33 N ATOM 677 CA CYS A 43 0.616 -10.841 -9.720 1.00 43.32 C ATOM 678 C CYS A 43 0.755 -9.970 -8.474 1.00 64.35 C ATOM 679 O CYS A 43 -0.214 -9.744 -7.749 1.00 50.04 O ATOM 680 CB CYS A 43 0.997 -10.035 -10.964 1.00 25.12 C ATOM 681 SG CYS A 43 0.275 -10.670 -12.511 1.00 50.40 S ATOM 0 H CYS A 43 -1.471 -10.665 -9.663 1.00 15.33 H new ATOM 0 HA CYS A 43 1.291 -11.691 -9.624 1.00 43.32 H new ATOM 0 HB2 CYS A 43 0.680 -9.001 -10.825 1.00 25.12 H new ATOM 0 HB3 CYS A 43 2.083 -10.026 -11.059 1.00 25.12 H new ATOM 686 N THR A 44 1.969 -9.484 -8.232 1.00 14.25 N ATOM 687 CA THR A 44 2.236 -8.639 -7.074 1.00 72.41 C ATOM 688 C THR A 44 3.153 -7.479 -7.441 1.00 5.35 C ATOM 689 O THR A 44 4.102 -7.642 -8.208 1.00 21.40 O ATOM 690 CB THR A 44 2.877 -9.444 -5.928 1.00 1.02 C ATOM 691 OG1 THR A 44 3.209 -10.762 -6.380 1.00 12.41 O ATOM 692 CG2 THR A 44 1.935 -9.533 -4.736 1.00 64.24 C ATOM 0 H THR A 44 2.782 -9.661 -8.822 1.00 14.25 H new ATOM 0 HA THR A 44 1.276 -8.247 -6.739 1.00 72.41 H new ATOM 0 HB THR A 44 3.785 -8.929 -5.616 1.00 1.02 H new ATOM 0 HG1 THR A 44 3.618 -11.266 -5.646 1.00 12.41 H new ATOM 0 HG21 THR A 44 2.409 -10.106 -3.939 1.00 64.24 H new ATOM 0 HG22 THR A 44 1.708 -8.530 -4.376 1.00 64.24 H new ATOM 0 HG23 THR A 44 1.012 -10.027 -5.038 1.00 64.24 H new ATOM 700 N VAL A 45 2.866 -6.305 -6.886 1.00 72.14 N ATOM 701 CA VAL A 45 3.667 -5.117 -7.154 1.00 11.44 C ATOM 702 C VAL A 45 3.841 -4.277 -5.893 1.00 44.44 C ATOM 703 O VAL A 45 2.864 -3.891 -5.252 1.00 30.45 O ATOM 704 CB VAL A 45 3.030 -4.246 -8.253 1.00 63.34 C ATOM 705 CG1 VAL A 45 3.863 -2.997 -8.495 1.00 2.42 C ATOM 706 CG2 VAL A 45 2.868 -5.045 -9.538 1.00 24.43 C ATOM 0 H VAL A 45 2.085 -6.152 -6.248 1.00 72.14 H new ATOM 0 HA VAL A 45 4.643 -5.463 -7.495 1.00 11.44 H new ATOM 0 HB VAL A 45 2.041 -3.935 -7.917 1.00 63.34 H new ATOM 0 HG11 VAL A 45 3.397 -2.394 -9.275 1.00 2.42 H new ATOM 0 HG12 VAL A 45 3.923 -2.416 -7.575 1.00 2.42 H new ATOM 0 HG13 VAL A 45 4.866 -3.284 -8.809 1.00 2.42 H new ATOM 0 HG21 VAL A 45 2.416 -4.415 -10.304 1.00 24.43 H new ATOM 0 HG22 VAL A 45 3.845 -5.387 -9.879 1.00 24.43 H new ATOM 0 HG23 VAL A 45 2.226 -5.906 -9.352 1.00 24.43 H new ATOM 716 N ASP A 46 5.092 -3.996 -5.545 1.00 1.31 N ATOM 717 CA ASP A 46 5.396 -3.199 -4.362 1.00 34.34 C ATOM 718 C ASP A 46 5.849 -1.796 -4.752 1.00 62.35 C ATOM 719 O ASP A 46 6.693 -1.627 -5.634 1.00 31.24 O ATOM 720 CB ASP A 46 6.477 -3.883 -3.524 1.00 31.52 C ATOM 721 CG ASP A 46 5.986 -4.259 -2.140 1.00 34.53 C ATOM 722 OD1 ASP A 46 5.766 -3.344 -1.319 1.00 44.05 O ATOM 723 OD2 ASP A 46 5.821 -5.469 -1.876 1.00 61.34 O ATOM 0 H ASP A 46 5.912 -4.308 -6.065 1.00 1.31 H new ATOM 0 HA ASP A 46 4.486 -3.115 -3.768 1.00 34.34 H new ATOM 0 HB2 ASP A 46 6.820 -4.780 -4.041 1.00 31.52 H new ATOM 0 HB3 ASP A 46 7.337 -3.219 -3.433 1.00 31.52 H new ATOM 728 N THR A 47 5.283 -0.791 -4.092 1.00 31.01 N ATOM 729 CA THR A 47 5.627 0.597 -4.371 1.00 51.35 C ATOM 730 C THR A 47 6.878 1.018 -3.608 1.00 54.33 C ATOM 731 O THR A 47 7.508 2.024 -3.937 1.00 31.34 O ATOM 732 CB THR A 47 4.471 1.547 -4.004 1.00 43.35 C ATOM 733 OG1 THR A 47 3.329 0.791 -3.589 1.00 14.03 O ATOM 734 CG2 THR A 47 4.099 2.429 -5.187 1.00 3.00 C ATOM 0 H THR A 47 4.584 -0.913 -3.360 1.00 31.01 H new ATOM 0 HA THR A 47 5.818 0.666 -5.442 1.00 51.35 H new ATOM 0 HB THR A 47 4.801 2.185 -3.184 1.00 43.35 H new ATOM 0 HG1 THR A 47 2.599 1.402 -3.356 1.00 14.03 H new ATOM 0 HG21 THR A 47 3.281 3.091 -4.904 1.00 3.00 H new ATOM 0 HG22 THR A 47 4.963 3.025 -5.482 1.00 3.00 H new ATOM 0 HG23 THR A 47 3.787 1.803 -6.023 1.00 3.00 H new ATOM 742 N TYR A 48 7.232 0.243 -2.589 1.00 51.24 N ATOM 743 CA TYR A 48 8.407 0.537 -1.778 1.00 42.11 C ATOM 744 C TYR A 48 9.676 0.019 -2.449 1.00 33.31 C ATOM 745 O TYR A 48 10.706 0.691 -2.457 1.00 52.11 O ATOM 746 CB TYR A 48 8.262 -0.084 -0.388 1.00 34.10 C ATOM 747 CG TYR A 48 9.386 0.276 0.557 1.00 60.42 C ATOM 748 CD1 TYR A 48 9.780 1.597 0.729 1.00 73.23 C ATOM 749 CD2 TYR A 48 10.054 -0.706 1.278 1.00 20.24 C ATOM 750 CE1 TYR A 48 10.807 1.930 1.590 1.00 30.32 C ATOM 751 CE2 TYR A 48 11.081 -0.382 2.143 1.00 25.33 C ATOM 752 CZ TYR A 48 11.455 0.937 2.295 1.00 34.23 C ATOM 753 OH TYR A 48 12.477 1.265 3.156 1.00 64.54 O ATOM 0 H TYR A 48 6.722 -0.593 -2.305 1.00 51.24 H new ATOM 0 HA TYR A 48 8.486 1.620 -1.678 1.00 42.11 H new ATOM 0 HB2 TYR A 48 7.316 0.237 0.047 1.00 34.10 H new ATOM 0 HB3 TYR A 48 8.215 -1.168 -0.487 1.00 34.10 H new ATOM 0 HD1 TYR A 48 9.274 2.377 0.180 1.00 73.23 H new ATOM 0 HD2 TYR A 48 9.765 -1.740 1.160 1.00 20.24 H new ATOM 0 HE1 TYR A 48 11.101 2.962 1.711 1.00 30.32 H new ATOM 0 HE2 TYR A 48 11.589 -1.157 2.697 1.00 25.33 H new ATOM 0 HH TYR A 48 12.826 0.451 3.575 1.00 64.54 H new ATOM 763 N ASN A 49 9.591 -1.183 -3.011 1.00 42.52 N ATOM 764 CA ASN A 49 10.731 -1.793 -3.685 1.00 44.12 C ATOM 765 C ASN A 49 10.585 -1.694 -5.201 1.00 15.14 C ATOM 766 O ASN A 49 11.492 -2.058 -5.947 1.00 51.23 O ATOM 767 CB ASN A 49 10.871 -3.259 -3.270 1.00 1.22 C ATOM 768 CG ASN A 49 11.648 -3.422 -1.977 1.00 74.04 C ATOM 769 OD1 ASN A 49 12.255 -2.473 -1.481 1.00 63.23 O ATOM 770 ND2 ASN A 49 11.631 -4.630 -1.426 1.00 10.10 N ATOM 0 H ASN A 49 8.745 -1.753 -3.013 1.00 42.52 H new ATOM 0 HA ASN A 49 11.629 -1.251 -3.388 1.00 44.12 H new ATOM 0 HB2 ASN A 49 9.880 -3.697 -3.153 1.00 1.22 H new ATOM 0 HB3 ASN A 49 11.372 -3.812 -4.064 1.00 1.22 H new ATOM 0 HD21 ASN A 49 12.135 -4.801 -0.556 1.00 10.10 H new ATOM 0 HD22 ASN A 49 11.114 -5.387 -1.873 1.00 10.10 H new ATOM 777 N ASN A 50 9.435 -1.198 -5.647 1.00 60.10 N ATOM 778 CA ASN A 50 9.169 -1.051 -7.073 1.00 52.23 C ATOM 779 C ASN A 50 9.428 -2.360 -7.813 1.00 42.31 C ATOM 780 O ASN A 50 9.885 -2.359 -8.956 1.00 4.44 O ATOM 781 CB ASN A 50 10.037 0.062 -7.663 1.00 42.22 C ATOM 782 CG ASN A 50 9.383 0.737 -8.854 1.00 31.35 C ATOM 783 OD1 ASN A 50 8.991 0.077 -9.816 1.00 54.43 O ATOM 784 ND2 ASN A 50 9.263 2.058 -8.792 1.00 72.25 N ATOM 0 H ASN A 50 8.673 -0.891 -5.042 1.00 60.10 H new ATOM 0 HA ASN A 50 8.119 -0.787 -7.196 1.00 52.23 H new ATOM 0 HB2 ASN A 50 10.240 0.807 -6.893 1.00 42.22 H new ATOM 0 HB3 ASN A 50 10.998 -0.353 -7.967 1.00 42.22 H new ATOM 0 HD21 ASN A 50 8.831 2.568 -9.563 1.00 72.25 H new ATOM 0 HD22 ASN A 50 9.603 2.563 -7.974 1.00 72.25 H new ATOM 791 N ALA A 51 9.132 -3.475 -7.153 1.00 43.32 N ATOM 792 CA ALA A 51 9.331 -4.790 -7.749 1.00 32.24 C ATOM 793 C ALA A 51 8.001 -5.413 -8.159 1.00 31.41 C ATOM 794 O ALA A 51 6.973 -5.184 -7.521 1.00 41.44 O ATOM 795 CB ALA A 51 10.067 -5.703 -6.779 1.00 14.13 C ATOM 0 H ALA A 51 8.754 -3.494 -6.206 1.00 43.32 H new ATOM 0 HA ALA A 51 9.937 -4.667 -8.647 1.00 32.24 H new ATOM 0 HB1 ALA A 51 10.209 -6.682 -7.237 1.00 14.13 H new ATOM 0 HB2 ALA A 51 11.038 -5.271 -6.538 1.00 14.13 H new ATOM 0 HB3 ALA A 51 9.482 -5.811 -5.866 1.00 14.13 H new ATOM 801 N VAL A 52 8.027 -6.203 -9.228 1.00 43.21 N ATOM 802 CA VAL A 52 6.824 -6.860 -9.723 1.00 54.44 C ATOM 803 C VAL A 52 7.039 -8.361 -9.874 1.00 21.34 C ATOM 804 O VAL A 52 8.120 -8.808 -10.259 1.00 35.32 O ATOM 805 CB VAL A 52 6.384 -6.277 -11.080 1.00 1.02 C ATOM 806 CG1 VAL A 52 5.136 -6.984 -11.585 1.00 53.25 C ATOM 807 CG2 VAL A 52 6.148 -4.779 -10.964 1.00 45.44 C ATOM 0 H VAL A 52 8.869 -6.403 -9.768 1.00 43.21 H new ATOM 0 HA VAL A 52 6.041 -6.681 -8.987 1.00 54.44 H new ATOM 0 HB VAL A 52 7.183 -6.441 -11.803 1.00 1.02 H new ATOM 0 HG11 VAL A 52 4.840 -6.559 -12.544 1.00 53.25 H new ATOM 0 HG12 VAL A 52 5.344 -8.047 -11.708 1.00 53.25 H new ATOM 0 HG13 VAL A 52 4.328 -6.854 -10.866 1.00 53.25 H new ATOM 0 HG21 VAL A 52 5.838 -4.384 -11.931 1.00 45.44 H new ATOM 0 HG22 VAL A 52 5.367 -4.590 -10.227 1.00 45.44 H new ATOM 0 HG23 VAL A 52 7.070 -4.289 -10.650 1.00 45.44 H new ATOM 817 N ASP A 53 6.004 -9.135 -9.567 1.00 72.33 N ATOM 818 CA ASP A 53 6.079 -10.588 -9.670 1.00 34.14 C ATOM 819 C ASP A 53 4.791 -11.159 -10.256 1.00 41.30 C ATOM 820 O ASP A 53 3.702 -10.935 -9.726 1.00 43.42 O ATOM 821 CB ASP A 53 6.345 -11.204 -8.295 1.00 72.53 C ATOM 822 CG ASP A 53 7.373 -12.318 -8.349 1.00 54.42 C ATOM 823 OD1 ASP A 53 8.571 -12.010 -8.519 1.00 72.32 O ATOM 824 OD2 ASP A 53 6.979 -13.496 -8.222 1.00 73.13 O ATOM 0 H ASP A 53 5.103 -8.781 -9.245 1.00 72.33 H new ATOM 0 HA ASP A 53 6.903 -10.838 -10.338 1.00 34.14 H new ATOM 0 HB2 ASP A 53 6.691 -10.427 -7.613 1.00 72.53 H new ATOM 0 HB3 ASP A 53 5.412 -11.594 -7.888 1.00 72.53 H new ATOM 829 N CYS A 54 4.923 -11.896 -11.353 1.00 73.25 N ATOM 830 CA CYS A 54 3.771 -12.498 -12.014 1.00 13.02 C ATOM 831 C CYS A 54 3.677 -13.987 -11.695 1.00 25.32 C ATOM 832 O CYS A 54 4.690 -14.686 -11.644 1.00 74.53 O ATOM 833 CB CYS A 54 3.860 -12.294 -13.527 1.00 70.04 C ATOM 834 SG CYS A 54 4.123 -10.563 -14.030 1.00 65.02 S ATOM 0 H CYS A 54 5.817 -12.091 -11.804 1.00 73.25 H new ATOM 0 HA CYS A 54 2.872 -12.007 -11.640 1.00 13.02 H new ATOM 0 HB2 CYS A 54 4.676 -12.902 -13.917 1.00 70.04 H new ATOM 0 HB3 CYS A 54 2.942 -12.659 -13.987 1.00 70.04 H new ATOM 839 N ASP A 55 2.457 -14.465 -11.481 1.00 33.34 N ATOM 840 CA ASP A 55 2.230 -15.872 -11.168 1.00 2.42 C ATOM 841 C ASP A 55 2.803 -16.770 -12.259 1.00 62.23 C ATOM 842 O ASP A 55 2.061 -17.352 -13.051 1.00 75.41 O ATOM 843 CB ASP A 55 0.735 -16.144 -10.999 1.00 13.04 C ATOM 844 CG ASP A 55 0.294 -16.076 -9.550 1.00 3.05 C ATOM 845 OD1 ASP A 55 1.031 -15.485 -8.733 1.00 22.20 O ATOM 846 OD2 ASP A 55 -0.787 -16.614 -9.232 1.00 31.42 O ATOM 0 H ASP A 55 1.609 -13.899 -11.518 1.00 33.34 H new ATOM 0 HA ASP A 55 2.740 -16.098 -10.232 1.00 2.42 H new ATOM 0 HB2 ASP A 55 0.168 -15.418 -11.583 1.00 13.04 H new ATOM 0 HB3 ASP A 55 0.500 -17.129 -11.401 1.00 13.04 H new