USER MOD reduce.3.24.130724 H: found=0, std=0, add=426, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 424 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 7 CYS SG : rot 31:sc= 0.757 USER MOD Set 1.2: A 12 ASN :FLIP amide:sc= -0.149 F(o=0.32,f=3.8) USER MOD Set 1.3: A 14 CYS SG : rot -102:sc= 1.16 USER MOD Set 1.4: A 28 CYS SG : rot 129:sc= 0.728 USER MOD Set 1.5: A 43 CYS SG : rot 112:sc= 0.44 USER MOD Set 1.6: A 54 CYS SG : rot 57:sc= 0.812 USER MOD Set 2.1: A 18 ASN :FLIP amide:sc= 1.02 F(o=-2.2,f=2.2) USER MOD Set 2.2: A 24 THR OG1 : rot 141:sc= 1.23 USER MOD Set 3.1: A 8 THR OG1 : rot 180:sc= 0.0941 USER MOD Set 3.2: A 10 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 4.1: A 1 ALA N :NH3+ 171:sc= 1.24 (180deg=0) USER MOD Set 4.2: A 47 THR OG1 : rot -65:sc= 2.22 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 30:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 151:sc= -0.0995 (180deg=-0.644) USER MOD Single : A 9 LYS NZ :NH3+ -166:sc= -0.0901 (180deg=-0.422) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 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+ -146:sc= -0.444 (180deg=-1.63!) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 CYS SG : rot -170:sc= -0.515 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= -1 K(o=-1,f=-5.7!) USER MOD Single : A 41 ASN : amide:sc= -0.986 K(o=-0.99,f=-5.6!) 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 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0507 X(o=-0.051,f=-0.07) USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -16.121 1.994 1.045 1.00 0.00 N ATOM 2 CA ALA A 1 -15.293 2.346 -0.101 1.00 0.00 C ATOM 3 C ALA A 1 -14.019 1.509 -0.137 1.00 0.00 C ATOM 4 O ALA A 1 -13.790 0.671 0.736 1.00 0.00 O ATOM 5 CB ALA A 1 -14.951 3.829 -0.071 1.00 0.00 C ATOM 0 H1 ALA A 1 -16.901 2.676 1.132 1.00 0.00 H new ATOM 0 H2 ALA A 1 -16.510 1.039 0.912 1.00 0.00 H new ATOM 0 H3 ALA A 1 -15.544 2.015 1.910 1.00 0.00 H new ATOM 0 HA ALA A 1 -15.862 2.134 -1.006 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -14.332 4.077 -0.933 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -15.870 4.415 -0.103 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -14.406 4.058 0.845 1.00 0.00 H new ATOM 11 N LYS A 2 -13.193 1.739 -1.152 1.00 0.00 N ATOM 12 CA LYS A 2 -11.941 1.006 -1.301 1.00 0.00 C ATOM 13 C LYS A 2 -10.903 1.847 -2.040 1.00 0.00 C ATOM 14 O LYS A 2 -11.221 2.904 -2.584 1.00 0.00 O ATOM 15 CB LYS A 2 -12.180 -0.304 -2.053 1.00 0.00 C ATOM 16 CG LYS A 2 -13.142 -1.244 -1.347 1.00 0.00 C ATOM 17 CD LYS A 2 -13.179 -2.609 -2.014 1.00 0.00 C ATOM 18 CE LYS A 2 -13.824 -2.540 -3.389 1.00 0.00 C ATOM 19 NZ LYS A 2 -13.637 -3.804 -4.154 1.00 0.00 N ATOM 0 H LYS A 2 -13.368 2.427 -1.884 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.559 0.782 -0.305 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.569 -0.078 -3.046 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.226 -0.812 -2.193 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.844 -1.356 -0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.142 -0.810 -1.348 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.165 -2.998 -2.106 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.732 -3.307 -1.386 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.889 -2.335 -3.281 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.395 -1.709 -3.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.091 -3.716 -5.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.621 -3.986 -4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.068 -4.593 -3.631 1.00 0.00 H new ATOM 33 N TYR A 3 -9.665 1.368 -2.056 1.00 0.00 N ATOM 34 CA TYR A 3 -8.581 2.076 -2.728 1.00 0.00 C ATOM 35 C TYR A 3 -7.589 1.094 -3.344 1.00 0.00 C ATOM 36 O TYR A 3 -7.351 0.013 -2.806 1.00 0.00 O ATOM 37 CB TYR A 3 -7.859 2.998 -1.744 1.00 0.00 C ATOM 38 CG TYR A 3 -8.794 3.778 -0.848 1.00 0.00 C ATOM 39 CD1 TYR A 3 -9.432 4.924 -1.305 1.00 0.00 C ATOM 40 CD2 TYR A 3 -9.040 3.368 0.458 1.00 0.00 C ATOM 41 CE1 TYR A 3 -10.287 5.640 -0.489 1.00 0.00 C ATOM 42 CE2 TYR A 3 -9.895 4.077 1.280 1.00 0.00 C ATOM 43 CZ TYR A 3 -10.515 5.212 0.802 1.00 0.00 C ATOM 44 OH TYR A 3 -11.366 5.922 1.618 1.00 0.00 O ATOM 0 H TYR A 3 -9.386 0.493 -1.612 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.014 2.677 -3.528 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.189 2.401 -1.125 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.238 3.697 -2.303 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.257 5.261 -2.316 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.555 2.480 0.836 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.774 6.530 -0.860 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.077 3.744 2.291 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.054 6.358 1.073 1.00 0.00 H new ATOM 54 N THR A 4 -7.011 1.480 -4.477 1.00 0.00 N ATOM 55 CA THR A 4 -6.045 0.636 -5.169 1.00 0.00 C ATOM 56 C THR A 4 -4.812 1.433 -5.578 1.00 0.00 C ATOM 57 O THR A 4 -4.912 2.600 -5.955 1.00 0.00 O ATOM 58 CB THR A 4 -6.661 -0.014 -6.422 1.00 0.00 C ATOM 59 OG1 THR A 4 -7.298 0.984 -7.228 1.00 0.00 O ATOM 60 CG2 THR A 4 -7.674 -1.082 -6.035 1.00 0.00 C ATOM 0 H THR A 4 -7.195 2.372 -4.935 1.00 0.00 H new ATOM 0 HA THR A 4 -5.753 -0.147 -4.470 1.00 0.00 H new ATOM 0 HB THR A 4 -5.860 -0.485 -6.992 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.686 0.563 -8.024 1.00 0.00 H new ATOM 0 HG21 THR A 4 -8.096 -1.527 -6.936 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.181 -1.855 -5.445 1.00 0.00 H new ATOM 0 HG23 THR A 4 -8.472 -0.630 -5.446 1.00 0.00 H new ATOM 68 N GLY A 5 -3.648 0.795 -5.503 1.00 0.00 N ATOM 69 CA GLY A 5 -2.412 1.461 -5.870 1.00 0.00 C ATOM 70 C GLY A 5 -1.235 0.507 -5.926 1.00 0.00 C ATOM 71 O GLY A 5 -1.398 -0.676 -6.223 1.00 0.00 O ATOM 0 H GLY A 5 -3.539 -0.171 -5.195 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.535 1.939 -6.842 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.201 2.252 -5.150 1.00 0.00 H new ATOM 75 N LYS A 6 -0.043 1.023 -5.642 1.00 0.00 N ATOM 76 CA LYS A 6 1.167 0.211 -5.661 1.00 0.00 C ATOM 77 C LYS A 6 2.179 0.718 -4.639 1.00 0.00 C ATOM 78 O LYS A 6 2.041 1.821 -4.109 1.00 0.00 O ATOM 79 CB LYS A 6 1.791 0.221 -7.060 1.00 0.00 C ATOM 80 CG LYS A 6 0.915 -0.422 -8.121 1.00 0.00 C ATOM 81 CD LYS A 6 -0.010 0.593 -8.771 1.00 0.00 C ATOM 82 CE LYS A 6 0.412 0.895 -10.201 1.00 0.00 C ATOM 83 NZ LYS A 6 0.373 -0.320 -11.060 1.00 0.00 N ATOM 0 H LYS A 6 0.110 2.001 -5.396 1.00 0.00 H new ATOM 0 HA LYS A 6 0.893 -0.811 -5.399 1.00 0.00 H new ATOM 0 HB2 LYS A 6 1.999 1.251 -7.348 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.748 -0.300 -7.026 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.544 -0.883 -8.883 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.323 -1.219 -7.671 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -1.031 0.213 -8.764 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.009 1.514 -8.188 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -0.245 1.657 -10.620 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.421 1.308 -10.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.178 -0.044 -12.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.290 -0.808 -11.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.376 -0.959 -10.724 1.00 0.00 H new ATOM 97 N CYS A 7 3.195 -0.094 -4.366 1.00 0.00 N ATOM 98 CA CYS A 7 4.230 0.273 -3.407 1.00 0.00 C ATOM 99 C CYS A 7 5.585 0.408 -4.094 1.00 0.00 C ATOM 100 O CYS A 7 5.803 -0.141 -5.174 1.00 0.00 O ATOM 101 CB CYS A 7 4.313 -0.771 -2.291 1.00 0.00 C ATOM 102 SG CYS A 7 2.781 -0.966 -1.350 1.00 0.00 S ATOM 0 H CYS A 7 3.324 -1.010 -4.795 1.00 0.00 H new ATOM 0 HA CYS A 7 3.964 1.238 -2.975 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.585 -1.733 -2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.115 -0.493 -1.607 1.00 0.00 H new ATOM 0 HG CYS A 7 1.763 -0.729 -2.124 1.00 0.00 H new ATOM 108 N THR A 8 6.493 1.144 -3.461 1.00 0.00 N ATOM 109 CA THR A 8 7.826 1.354 -4.012 1.00 0.00 C ATOM 110 C THR A 8 8.877 0.584 -3.220 1.00 0.00 C ATOM 111 O THR A 8 8.792 0.478 -1.996 1.00 0.00 O ATOM 112 CB THR A 8 8.200 2.848 -4.023 1.00 0.00 C ATOM 113 OG1 THR A 8 9.586 3.004 -4.347 1.00 0.00 O ATOM 114 CG2 THR A 8 7.916 3.486 -2.672 1.00 0.00 C ATOM 0 H THR A 8 6.329 1.605 -2.566 1.00 0.00 H new ATOM 0 HA THR A 8 7.806 0.984 -5.037 1.00 0.00 H new ATOM 0 HB THR A 8 7.592 3.346 -4.778 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.815 3.957 -4.354 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.188 4.541 -2.704 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.855 3.391 -2.441 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.501 2.983 -1.902 1.00 0.00 H new ATOM 122 N LYS A 9 9.867 0.048 -3.926 1.00 0.00 N ATOM 123 CA LYS A 9 10.937 -0.710 -3.289 1.00 0.00 C ATOM 124 C LYS A 9 11.626 0.120 -2.210 1.00 0.00 C ATOM 125 O LYS A 9 12.192 -0.423 -1.262 1.00 0.00 O ATOM 126 CB LYS A 9 11.961 -1.163 -4.332 1.00 0.00 C ATOM 127 CG LYS A 9 12.401 -0.054 -5.272 1.00 0.00 C ATOM 128 CD LYS A 9 13.526 -0.511 -6.185 1.00 0.00 C ATOM 129 CE LYS A 9 14.782 -0.850 -5.394 1.00 0.00 C ATOM 130 NZ LYS A 9 15.198 0.270 -4.506 1.00 0.00 N ATOM 0 H LYS A 9 9.950 0.125 -4.940 1.00 0.00 H new ATOM 0 HA LYS A 9 10.495 -1.588 -2.819 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.836 -1.563 -3.820 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.535 -1.977 -4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.553 0.272 -5.874 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.730 0.808 -4.691 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.204 -1.385 -6.752 1.00 0.00 H new ATOM 0 HD3 LYS A 9 13.750 0.273 -6.908 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.603 -1.742 -4.794 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.592 -1.087 -6.083 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.168 0.104 -4.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.164 1.164 -5.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.553 0.325 -3.692 1.00 0.00 H new ATOM 144 N SER A 10 11.574 1.440 -2.364 1.00 0.00 N ATOM 145 CA SER A 10 12.196 2.345 -1.404 1.00 0.00 C ATOM 146 C SER A 10 11.374 2.424 -0.120 1.00 0.00 C ATOM 147 O SER A 10 11.901 2.729 0.950 1.00 0.00 O ATOM 148 CB SER A 10 12.348 3.740 -2.012 1.00 0.00 C ATOM 149 OG SER A 10 11.272 4.581 -1.635 1.00 0.00 O ATOM 0 H SER A 10 11.108 1.906 -3.143 1.00 0.00 H new ATOM 0 HA SER A 10 13.183 1.953 -1.159 1.00 0.00 H new ATOM 0 HB2 SER A 10 13.290 4.181 -1.686 1.00 0.00 H new ATOM 0 HB3 SER A 10 12.391 3.664 -3.098 1.00 0.00 H new ATOM 0 HG SER A 10 11.394 5.467 -2.035 1.00 0.00 H new ATOM 155 N LYS A 11 10.080 2.148 -0.236 1.00 0.00 N ATOM 156 CA LYS A 11 9.184 2.186 0.913 1.00 0.00 C ATOM 157 C LYS A 11 7.966 1.296 0.684 1.00 0.00 C ATOM 158 O LYS A 11 7.176 1.534 -0.230 1.00 0.00 O ATOM 159 CB LYS A 11 8.734 3.622 1.189 1.00 0.00 C ATOM 160 CG LYS A 11 9.410 4.250 2.396 1.00 0.00 C ATOM 161 CD LYS A 11 9.644 5.738 2.194 1.00 0.00 C ATOM 162 CE LYS A 11 11.081 6.027 1.789 1.00 0.00 C ATOM 163 NZ LYS A 11 11.184 7.250 0.945 1.00 0.00 N ATOM 0 H LYS A 11 9.628 1.895 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 11 9.729 1.810 1.779 1.00 0.00 H new ATOM 0 HB2 LYS A 11 8.938 4.233 0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.655 3.633 1.341 1.00 0.00 H new ATOM 0 HG2 LYS A 11 8.793 4.095 3.281 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.362 3.753 2.580 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.966 6.113 1.427 1.00 0.00 H new ATOM 0 HD3 LYS A 11 9.410 6.272 3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.693 6.150 2.683 1.00 0.00 H new ATOM 0 HE3 LYS A 11 11.483 5.174 1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.179 7.413 0.690 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.621 7.123 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.824 8.069 1.475 1.00 0.00 H new ATOM 177 N ASN A 12 7.820 0.272 1.518 1.00 0.00 N ATOM 178 CA ASN A 12 6.698 -0.652 1.406 1.00 0.00 C ATOM 179 C ASN A 12 5.439 -0.058 2.031 1.00 0.00 C ATOM 180 O ASN A 12 4.938 -0.560 3.037 1.00 0.00 O ATOM 181 CB ASN A 12 7.036 -1.983 2.079 1.00 0.00 C ATOM 182 CG ASN A 12 5.919 -2.999 1.946 1.00 0.00 C ATOM 183 OD1 ASN A 12 5.521 -3.592 3.066 1.00 0.00 O flip ATOM 184 ND2 ASN A 12 5.419 -3.248 0.849 1.00 0.00 N flip ATOM 0 H ASN A 12 8.465 0.061 2.279 1.00 0.00 H new ATOM 0 HA ASN A 12 6.509 -0.827 0.347 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.947 -2.389 1.638 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.243 -1.811 3.135 1.00 0.00 H new ATOM 0 HD21 ASN A 12 5.756 -2.768 0.014 1.00 0.00 H new ATOM 0 HD22 ASN A 12 4.668 -3.934 0.775 1.00 0.00 H new ATOM 191 N GLU A 13 4.934 1.013 1.427 1.00 0.00 N ATOM 192 CA GLU A 13 3.734 1.676 1.926 1.00 0.00 C ATOM 193 C GLU A 13 2.750 1.944 0.791 1.00 0.00 C ATOM 194 O GLU A 13 3.150 2.142 -0.357 1.00 0.00 O ATOM 195 CB GLU A 13 4.100 2.989 2.620 1.00 0.00 C ATOM 196 CG GLU A 13 4.623 4.054 1.671 1.00 0.00 C ATOM 197 CD GLU A 13 5.415 5.133 2.384 1.00 0.00 C ATOM 198 OE1 GLU A 13 5.878 4.880 3.515 1.00 0.00 O ATOM 199 OE2 GLU A 13 5.572 6.231 1.810 1.00 0.00 O ATOM 0 H GLU A 13 5.336 1.440 0.593 1.00 0.00 H new ATOM 0 HA GLU A 13 3.257 1.013 2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.221 3.375 3.136 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.855 2.790 3.381 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.254 3.585 0.916 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.784 4.511 1.146 1.00 0.00 H new ATOM 206 N CYS A 14 1.463 1.950 1.122 1.00 0.00 N ATOM 207 CA CYS A 14 0.421 2.194 0.131 1.00 0.00 C ATOM 208 C CYS A 14 0.301 3.683 -0.179 1.00 0.00 C ATOM 209 O CYS A 14 -0.090 4.477 0.677 1.00 0.00 O ATOM 210 CB CYS A 14 -0.921 1.655 0.628 1.00 0.00 C ATOM 211 SG CYS A 14 -2.240 1.703 -0.608 1.00 0.00 S ATOM 0 H CYS A 14 1.117 1.789 2.068 1.00 0.00 H new ATOM 0 HA CYS A 14 0.698 1.672 -0.785 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.786 0.626 0.960 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.232 2.233 1.498 1.00 0.00 H new ATOM 0 HG CYS A 14 -3.022 2.713 -0.369 1.00 0.00 H new ATOM 217 N LYS A 15 0.644 4.056 -1.408 1.00 0.00 N ATOM 218 CA LYS A 15 0.577 5.449 -1.831 1.00 0.00 C ATOM 219 C LYS A 15 -0.681 5.707 -2.657 1.00 0.00 C ATOM 220 O LYS A 15 -0.602 5.997 -3.850 1.00 0.00 O ATOM 221 CB LYS A 15 1.819 5.817 -2.646 1.00 0.00 C ATOM 222 CG LYS A 15 2.121 4.838 -3.768 1.00 0.00 C ATOM 223 CD LYS A 15 3.106 5.423 -4.767 1.00 0.00 C ATOM 224 CE LYS A 15 4.544 5.235 -4.309 1.00 0.00 C ATOM 225 NZ LYS A 15 5.517 5.743 -5.314 1.00 0.00 N ATOM 0 H LYS A 15 0.971 3.412 -2.128 1.00 0.00 H new ATOM 0 HA LYS A 15 0.539 6.072 -0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.684 6.812 -3.070 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.679 5.869 -1.979 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.529 3.918 -3.350 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.196 4.573 -4.280 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.967 4.947 -5.738 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.902 6.485 -4.901 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.695 5.755 -3.363 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.731 4.177 -4.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 6.485 5.597 -4.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.391 5.230 -6.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.356 6.758 -5.471 1.00 0.00 H new ATOM 239 N TYR A 16 -1.838 5.601 -2.013 1.00 0.00 N ATOM 240 CA TYR A 16 -3.111 5.821 -2.687 1.00 0.00 C ATOM 241 C TYR A 16 -3.669 7.203 -2.361 1.00 0.00 C ATOM 242 O TYR A 16 -3.072 7.962 -1.596 1.00 0.00 O ATOM 243 CB TYR A 16 -4.119 4.743 -2.284 1.00 0.00 C ATOM 244 CG TYR A 16 -4.705 4.948 -0.906 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.962 4.673 0.236 1.00 0.00 C ATOM 246 CD2 TYR A 16 -6.003 5.419 -0.743 1.00 0.00 C ATOM 247 CE1 TYR A 16 -4.493 4.858 1.496 1.00 0.00 C ATOM 248 CE2 TYR A 16 -6.542 5.608 0.514 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.784 5.325 1.631 1.00 0.00 C ATOM 250 OH TYR A 16 -6.317 5.512 2.886 1.00 0.00 O ATOM 0 H TYR A 16 -1.920 5.364 -1.024 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.938 5.764 -3.762 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.928 4.722 -3.014 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.631 3.769 -2.321 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.951 4.308 0.135 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.600 5.641 -1.615 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.901 4.638 2.372 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.552 5.975 0.622 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.235 5.846 2.805 1.00 0.00 H new ATOM 260 N LYS A 17 -4.818 7.523 -2.945 1.00 0.00 N ATOM 261 CA LYS A 17 -5.461 8.812 -2.717 1.00 0.00 C ATOM 262 C LYS A 17 -6.696 8.656 -1.836 1.00 0.00 C ATOM 263 O LYS A 17 -7.753 8.232 -2.304 1.00 0.00 O ATOM 264 CB LYS A 17 -5.849 9.455 -4.050 1.00 0.00 C ATOM 265 CG LYS A 17 -4.660 9.945 -4.858 1.00 0.00 C ATOM 266 CD LYS A 17 -5.091 10.493 -6.208 1.00 0.00 C ATOM 267 CE LYS A 17 -4.103 10.118 -7.303 1.00 0.00 C ATOM 268 NZ LYS A 17 -3.813 11.267 -8.205 1.00 0.00 N ATOM 0 H LYS A 17 -5.324 6.907 -3.581 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.750 9.459 -2.203 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.408 8.732 -4.644 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -6.518 10.294 -3.858 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.135 10.720 -4.300 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.956 9.126 -5.005 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.079 10.107 -6.460 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.178 11.578 -6.151 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.175 9.768 -6.851 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.505 9.290 -7.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.136 10.971 -8.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.694 11.585 -8.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.406 12.048 -7.652 1.00 0.00 H new ATOM 282 N ASN A 18 -6.557 9.001 -0.561 1.00 0.00 N ATOM 283 CA ASN A 18 -7.663 8.901 0.384 1.00 0.00 C ATOM 284 C ASN A 18 -8.429 10.217 0.468 1.00 0.00 C ATOM 285 O ASN A 18 -7.842 11.296 0.378 1.00 0.00 O ATOM 286 CB ASN A 18 -7.143 8.511 1.769 1.00 0.00 C ATOM 287 CG ASN A 18 -6.818 9.721 2.626 1.00 0.00 C ATOM 288 OD1 ASN A 18 -5.820 10.490 2.206 1.00 0.00 O flip ATOM 289 ND2 ASN A 18 -7.455 9.959 3.651 1.00 0.00 N flip ATOM 0 H ASN A 18 -5.689 9.353 -0.158 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.344 8.128 0.027 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.890 7.900 2.276 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.250 7.896 1.659 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.214 9.340 3.935 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.224 10.776 4.217 1.00 0.00 H new ATOM 296 N ASP A 19 -9.743 10.121 0.639 1.00 0.00 N ATOM 297 CA ASP A 19 -10.591 11.304 0.737 1.00 0.00 C ATOM 298 C ASP A 19 -10.729 11.985 -0.621 1.00 0.00 C ATOM 299 O ASP A 19 -11.802 11.976 -1.224 1.00 0.00 O ATOM 300 CB ASP A 19 -10.016 12.287 1.758 1.00 0.00 C ATOM 301 CG ASP A 19 -11.065 13.235 2.304 1.00 0.00 C ATOM 302 OD1 ASP A 19 -12.263 13.020 2.021 1.00 0.00 O ATOM 303 OD2 ASP A 19 -10.689 14.191 3.012 1.00 0.00 O ATOM 0 H ASP A 19 -10.244 9.236 0.713 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.580 10.987 1.068 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.569 11.731 2.582 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.217 12.864 1.292 1.00 0.00 H new ATOM 308 N ALA A 20 -9.639 12.578 -1.095 1.00 0.00 N ATOM 309 CA ALA A 20 -9.639 13.264 -2.381 1.00 0.00 C ATOM 310 C ALA A 20 -8.223 13.645 -2.800 1.00 0.00 C ATOM 311 O ALA A 20 -7.952 14.799 -3.128 1.00 0.00 O ATOM 312 CB ALA A 20 -10.524 14.500 -2.320 1.00 0.00 C ATOM 0 H ALA A 20 -8.743 12.597 -0.607 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.040 12.580 -3.129 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -10.514 15.002 -3.287 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.544 14.205 -2.074 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.148 15.179 -1.555 1.00 0.00 H new ATOM 318 N GLY A 21 -7.323 12.666 -2.787 1.00 0.00 N ATOM 319 CA GLY A 21 -5.947 12.919 -3.168 1.00 0.00 C ATOM 320 C GLY A 21 -5.123 13.482 -2.026 1.00 0.00 C ATOM 321 O GLY A 21 -4.160 14.216 -2.248 1.00 0.00 O ATOM 0 H GLY A 21 -7.523 11.702 -2.519 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -5.493 11.991 -3.516 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.927 13.617 -4.005 1.00 0.00 H new ATOM 325 N LYS A 22 -5.503 13.139 -0.800 1.00 0.00 N ATOM 326 CA LYS A 22 -4.794 13.616 0.382 1.00 0.00 C ATOM 327 C LYS A 22 -3.536 12.791 0.630 1.00 0.00 C ATOM 328 O LYS A 22 -3.588 11.563 0.688 1.00 0.00 O ATOM 329 CB LYS A 22 -5.708 13.553 1.608 1.00 0.00 C ATOM 330 CG LYS A 22 -6.303 14.897 1.992 1.00 0.00 C ATOM 331 CD LYS A 22 -5.820 15.350 3.361 1.00 0.00 C ATOM 332 CE LYS A 22 -4.377 15.828 3.312 1.00 0.00 C ATOM 333 NZ LYS A 22 -4.277 17.307 3.461 1.00 0.00 N ATOM 0 H LYS A 22 -6.298 12.532 -0.599 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.500 14.651 0.208 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.517 12.849 1.412 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.142 13.161 2.453 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.032 15.643 1.245 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.391 14.827 1.994 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.459 16.154 3.726 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.908 14.527 4.070 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -3.807 15.344 4.105 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.927 15.527 2.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.278 17.593 3.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -4.800 17.770 2.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.684 17.592 4.375 1.00 0.00 H new ATOM 347 N ASP A 23 -2.406 13.475 0.777 1.00 0.00 N ATOM 348 CA ASP A 23 -1.133 12.807 1.022 1.00 0.00 C ATOM 349 C ASP A 23 -1.245 11.840 2.197 1.00 0.00 C ATOM 350 O ASP A 23 -1.353 12.256 3.350 1.00 0.00 O ATOM 351 CB ASP A 23 -0.036 13.836 1.296 1.00 0.00 C ATOM 352 CG ASP A 23 1.295 13.190 1.627 1.00 0.00 C ATOM 353 OD1 ASP A 23 1.396 12.557 2.698 1.00 0.00 O ATOM 354 OD2 ASP A 23 2.235 13.319 0.814 1.00 0.00 O ATOM 0 H ASP A 23 -2.346 14.492 0.731 1.00 0.00 H new ATOM 0 HA ASP A 23 -0.872 12.239 0.129 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.082 14.478 0.423 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.341 14.477 2.123 1.00 0.00 H new ATOM 359 N THR A 24 -1.220 10.545 1.895 1.00 0.00 N ATOM 360 CA THR A 24 -1.320 9.518 2.925 1.00 0.00 C ATOM 361 C THR A 24 -0.540 8.269 2.533 1.00 0.00 C ATOM 362 O THR A 24 -0.724 7.727 1.442 1.00 0.00 O ATOM 363 CB THR A 24 -2.787 9.132 3.192 1.00 0.00 C ATOM 364 OG1 THR A 24 -3.513 10.269 3.671 1.00 0.00 O ATOM 365 CG2 THR A 24 -2.873 8.004 4.208 1.00 0.00 C ATOM 0 H THR A 24 -1.131 10.183 0.946 1.00 0.00 H new ATOM 0 HA THR A 24 -0.892 9.939 3.835 1.00 0.00 H new ATOM 0 HB THR A 24 -3.226 8.790 2.255 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.409 10.276 3.273 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.919 7.749 4.380 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.344 7.130 3.827 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.418 8.323 5.146 1.00 0.00 H new ATOM 373 N PHE A 25 0.329 7.813 3.428 1.00 0.00 N ATOM 374 CA PHE A 25 1.136 6.625 3.176 1.00 0.00 C ATOM 375 C PHE A 25 1.194 5.733 4.411 1.00 0.00 C ATOM 376 O PHE A 25 1.536 6.188 5.504 1.00 0.00 O ATOM 377 CB PHE A 25 2.553 7.027 2.756 1.00 0.00 C ATOM 378 CG PHE A 25 2.593 7.889 1.527 1.00 0.00 C ATOM 379 CD1 PHE A 25 2.236 9.226 1.592 1.00 0.00 C ATOM 380 CD2 PHE A 25 2.988 7.363 0.308 1.00 0.00 C ATOM 381 CE1 PHE A 25 2.271 10.022 0.462 1.00 0.00 C ATOM 382 CE2 PHE A 25 3.026 8.153 -0.824 1.00 0.00 C ATOM 383 CZ PHE A 25 2.667 9.485 -0.747 1.00 0.00 C ATOM 0 H PHE A 25 0.493 8.249 4.336 1.00 0.00 H new ATOM 0 HA PHE A 25 0.668 6.063 2.367 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.030 7.559 3.579 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.140 6.126 2.577 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.927 9.651 2.536 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.270 6.322 0.242 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.989 11.063 0.525 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.336 7.730 -1.768 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.696 10.105 -1.631 1.00 0.00 H new ATOM 393 N ILE A 26 0.856 4.461 4.232 1.00 0.00 N ATOM 394 CA ILE A 26 0.868 3.504 5.331 1.00 0.00 C ATOM 395 C ILE A 26 1.566 2.210 4.926 1.00 0.00 C ATOM 396 O ILE A 26 1.308 1.661 3.855 1.00 0.00 O ATOM 397 CB ILE A 26 -0.559 3.177 5.809 1.00 0.00 C ATOM 398 CG1 ILE A 26 -0.514 2.221 7.003 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.374 2.576 4.673 1.00 0.00 C ATOM 400 CD1 ILE A 26 -1.865 1.985 7.640 1.00 0.00 C ATOM 0 H ILE A 26 0.570 4.069 3.335 1.00 0.00 H new ATOM 0 HA ILE A 26 1.418 3.970 6.149 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.041 4.102 6.126 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.103 1.265 6.677 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.167 2.622 7.753 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.380 2.350 5.027 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.430 3.288 3.849 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.896 1.659 4.328 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.757 1.298 8.479 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -2.270 2.932 7.997 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.544 1.555 6.904 1.00 0.00 H new ATOM 412 N LYS A 27 2.450 1.726 5.790 1.00 0.00 N ATOM 413 CA LYS A 27 3.184 0.494 5.526 1.00 0.00 C ATOM 414 C LYS A 27 2.242 -0.705 5.495 1.00 0.00 C ATOM 415 O LYS A 27 1.396 -0.864 6.376 1.00 0.00 O ATOM 416 CB LYS A 27 4.265 0.281 6.590 1.00 0.00 C ATOM 417 CG LYS A 27 5.637 0.780 6.171 1.00 0.00 C ATOM 418 CD LYS A 27 5.832 2.242 6.534 1.00 0.00 C ATOM 419 CE LYS A 27 6.390 2.398 7.940 1.00 0.00 C ATOM 420 NZ LYS A 27 6.574 3.830 8.309 1.00 0.00 N ATOM 0 H LYS A 27 2.676 2.168 6.681 1.00 0.00 H new ATOM 0 HA LYS A 27 3.658 0.586 4.549 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.967 0.790 7.506 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.330 -0.782 6.823 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.407 0.178 6.654 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.759 0.652 5.096 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.510 2.708 5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.879 2.767 6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.716 1.923 8.653 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.346 1.879 8.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.956 3.893 9.274 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.237 4.277 7.644 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 5.658 4.320 8.266 1.00 0.00 H new ATOM 434 N CYS A 28 2.395 -1.546 4.479 1.00 0.00 N ATOM 435 CA CYS A 28 1.558 -2.732 4.334 1.00 0.00 C ATOM 436 C CYS A 28 2.019 -3.840 5.275 1.00 0.00 C ATOM 437 O CYS A 28 3.184 -3.913 5.664 1.00 0.00 O ATOM 438 CB CYS A 28 1.586 -3.229 2.888 1.00 0.00 C ATOM 439 SG CYS A 28 1.106 -1.982 1.670 1.00 0.00 S ATOM 0 H CYS A 28 3.091 -1.429 3.743 1.00 0.00 H new ATOM 0 HA CYS A 28 0.536 -2.459 4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.591 -3.581 2.655 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.919 -4.086 2.797 1.00 0.00 H new ATOM 0 HG CYS A 28 2.010 -1.915 0.738 1.00 0.00 H new ATOM 445 N PRO A 29 1.083 -4.724 5.652 1.00 0.00 N ATOM 446 CA PRO A 29 1.369 -5.844 6.553 1.00 0.00 C ATOM 447 C PRO A 29 2.247 -6.905 5.897 1.00 0.00 C ATOM 448 O PRO A 29 1.746 -7.882 5.339 1.00 0.00 O ATOM 449 CB PRO A 29 -0.019 -6.414 6.861 1.00 0.00 C ATOM 450 CG PRO A 29 -0.857 -6.026 5.693 1.00 0.00 C ATOM 451 CD PRO A 29 -0.327 -4.697 5.227 1.00 0.00 C ATOM 0 HA PRO A 29 1.920 -5.526 7.438 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.016 -7.497 6.981 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -0.418 -6.003 7.788 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.792 -6.772 4.901 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.907 -5.951 5.974 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.419 -4.584 4.147 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.868 -3.867 5.681 1.00 0.00 H new ATOM 459 N LYS A 30 3.559 -6.708 5.970 1.00 0.00 N ATOM 460 CA LYS A 30 4.507 -7.649 5.386 1.00 0.00 C ATOM 461 C LYS A 30 5.756 -7.770 6.252 1.00 0.00 C ATOM 462 O LYS A 30 6.846 -7.365 5.847 1.00 0.00 O ATOM 463 CB LYS A 30 4.894 -7.204 3.974 1.00 0.00 C ATOM 464 CG LYS A 30 3.800 -7.429 2.944 1.00 0.00 C ATOM 465 CD LYS A 30 3.494 -8.907 2.769 1.00 0.00 C ATOM 466 CE LYS A 30 2.473 -9.137 1.666 1.00 0.00 C ATOM 467 NZ LYS A 30 1.909 -10.515 1.711 1.00 0.00 N ATOM 0 H LYS A 30 3.990 -5.905 6.428 1.00 0.00 H new ATOM 0 HA LYS A 30 4.026 -8.626 5.334 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.151 -6.145 3.993 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.789 -7.743 3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.896 -6.903 3.251 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.106 -7.004 1.988 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.413 -9.445 2.534 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.117 -9.315 3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.666 -8.411 1.761 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.941 -8.968 0.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.712 -10.841 0.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.594 -11.156 2.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.027 -10.511 2.261 1.00 0.00 H new ATOM 481 N PHE A 31 5.592 -8.329 7.446 1.00 0.00 N ATOM 482 CA PHE A 31 6.707 -8.504 8.369 1.00 0.00 C ATOM 483 C PHE A 31 7.539 -9.726 7.992 1.00 0.00 C ATOM 484 O PHE A 31 7.475 -10.762 8.654 1.00 0.00 O ATOM 485 CB PHE A 31 6.192 -8.646 9.803 1.00 0.00 C ATOM 486 CG PHE A 31 6.048 -7.335 10.521 1.00 0.00 C ATOM 487 CD1 PHE A 31 7.116 -6.787 11.213 1.00 0.00 C ATOM 488 CD2 PHE A 31 4.844 -6.649 10.505 1.00 0.00 C ATOM 489 CE1 PHE A 31 6.986 -5.580 11.875 1.00 0.00 C ATOM 490 CE2 PHE A 31 4.708 -5.443 11.164 1.00 0.00 C ATOM 491 CZ PHE A 31 5.781 -4.908 11.850 1.00 0.00 C ATOM 0 H PHE A 31 4.697 -8.669 7.797 1.00 0.00 H new ATOM 0 HA PHE A 31 7.342 -7.620 8.304 1.00 0.00 H new ATOM 0 HB2 PHE A 31 5.225 -9.149 9.785 1.00 0.00 H new ATOM 0 HB3 PHE A 31 6.874 -9.285 10.364 1.00 0.00 H new ATOM 0 HD1 PHE A 31 8.061 -7.309 11.236 1.00 0.00 H new ATOM 0 HD2 PHE A 31 4.002 -7.063 9.971 1.00 0.00 H new ATOM 0 HE1 PHE A 31 7.826 -5.164 12.411 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.764 -4.919 11.143 1.00 0.00 H new ATOM 0 HZ PHE A 31 5.677 -3.965 12.366 1.00 0.00 H new ATOM 501 N ASP A 32 8.320 -9.596 6.925 1.00 0.00 N ATOM 502 CA ASP A 32 9.165 -10.689 6.459 1.00 0.00 C ATOM 503 C ASP A 32 8.321 -11.878 6.015 1.00 0.00 C ATOM 504 O ASP A 32 8.064 -12.796 6.793 1.00 0.00 O ATOM 505 CB ASP A 32 10.133 -11.119 7.561 1.00 0.00 C ATOM 506 CG ASP A 32 11.404 -11.735 7.010 1.00 0.00 C ATOM 507 OD1 ASP A 32 11.879 -11.269 5.953 1.00 0.00 O ATOM 508 OD2 ASP A 32 11.924 -12.682 7.634 1.00 0.00 O ATOM 0 H ASP A 32 8.385 -8.745 6.367 1.00 0.00 H new ATOM 0 HA ASP A 32 9.737 -10.333 5.602 1.00 0.00 H new ATOM 0 HB2 ASP A 32 10.388 -10.254 8.174 1.00 0.00 H new ATOM 0 HB3 ASP A 32 9.638 -11.838 8.214 1.00 0.00 H new ATOM 513 N ASN A 33 7.889 -11.854 4.757 1.00 0.00 N ATOM 514 CA ASN A 33 7.071 -12.930 4.209 1.00 0.00 C ATOM 515 C ASN A 33 6.776 -12.691 2.731 1.00 0.00 C ATOM 516 O ASN A 33 6.716 -13.631 1.939 1.00 0.00 O ATOM 517 CB ASN A 33 5.760 -13.051 4.990 1.00 0.00 C ATOM 518 CG ASN A 33 5.286 -14.487 5.104 1.00 0.00 C ATOM 519 OD1 ASN A 33 4.572 -14.987 4.235 1.00 0.00 O ATOM 520 ND2 ASN A 33 5.682 -15.156 6.180 1.00 0.00 N ATOM 0 H ASN A 33 8.092 -11.101 4.099 1.00 0.00 H new ATOM 0 HA ASN A 33 7.629 -13.861 4.303 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.895 -12.635 5.989 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.991 -12.455 4.498 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.394 -16.126 6.312 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.274 -14.700 6.875 1.00 0.00 H new ATOM 527 N LYS A 34 6.592 -11.426 2.368 1.00 0.00 N ATOM 528 CA LYS A 34 6.305 -11.060 0.986 1.00 0.00 C ATOM 529 C LYS A 34 6.244 -9.545 0.826 1.00 0.00 C ATOM 530 O LYS A 34 5.231 -8.997 0.390 1.00 0.00 O ATOM 531 CB LYS A 34 4.984 -11.686 0.536 1.00 0.00 C ATOM 532 CG LYS A 34 4.924 -11.974 -0.955 1.00 0.00 C ATOM 533 CD LYS A 34 5.695 -13.234 -1.311 1.00 0.00 C ATOM 534 CE LYS A 34 5.517 -13.602 -2.776 1.00 0.00 C ATOM 535 NZ LYS A 34 4.338 -14.488 -2.985 1.00 0.00 N ATOM 0 H LYS A 34 6.637 -10.637 3.012 1.00 0.00 H new ATOM 0 HA LYS A 34 7.112 -11.441 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.827 -12.615 1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.165 -11.017 0.802 1.00 0.00 H new ATOM 0 HG2 LYS A 34 3.884 -12.083 -1.264 1.00 0.00 H new ATOM 0 HG3 LYS A 34 5.333 -11.128 -1.507 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.754 -13.086 -1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 34 5.356 -14.059 -0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.398 -12.694 -3.367 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.416 -14.102 -3.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.250 -14.717 -3.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.463 -15.366 -2.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.477 -14.001 -2.664 1.00 0.00 H new ATOM 549 N LYS A 35 7.334 -8.872 1.179 1.00 0.00 N ATOM 550 CA LYS A 35 7.406 -7.419 1.072 1.00 0.00 C ATOM 551 C LYS A 35 7.698 -6.994 -0.364 1.00 0.00 C ATOM 552 O LYS A 35 8.224 -7.775 -1.158 1.00 0.00 O ATOM 553 CB LYS A 35 8.485 -6.871 2.008 1.00 0.00 C ATOM 554 CG LYS A 35 7.959 -5.875 3.025 1.00 0.00 C ATOM 555 CD LYS A 35 9.089 -5.124 3.707 1.00 0.00 C ATOM 556 CE LYS A 35 9.138 -5.422 5.198 1.00 0.00 C ATOM 557 NZ LYS A 35 10.388 -4.910 5.826 1.00 0.00 N ATOM 0 H LYS A 35 8.181 -9.310 1.542 1.00 0.00 H new ATOM 0 HA LYS A 35 6.439 -7.009 1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 35 8.953 -7.702 2.535 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.262 -6.393 1.412 1.00 0.00 H new ATOM 0 HG2 LYS A 35 7.296 -5.165 2.531 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.365 -6.398 3.774 1.00 0.00 H new ATOM 0 HD2 LYS A 35 10.039 -5.400 3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.960 -4.053 3.553 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.275 -4.971 5.687 1.00 0.00 H new ATOM 0 HE3 LYS A 35 9.067 -6.498 5.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.383 -5.133 6.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.211 -5.360 5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.444 -3.879 5.698 1.00 0.00 H new ATOM 571 N CYS A 36 7.356 -5.752 -0.688 1.00 0.00 N ATOM 572 CA CYS A 36 7.582 -5.223 -2.028 1.00 0.00 C ATOM 573 C CYS A 36 9.032 -5.426 -2.455 1.00 0.00 C ATOM 574 O CYS A 36 9.942 -5.421 -1.625 1.00 0.00 O ATOM 575 CB CYS A 36 7.228 -3.735 -2.079 1.00 0.00 C ATOM 576 SG CYS A 36 7.269 -3.022 -3.739 1.00 0.00 S ATOM 0 H CYS A 36 6.922 -5.093 -0.042 1.00 0.00 H new ATOM 0 HA CYS A 36 6.938 -5.767 -2.719 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.232 -3.595 -1.660 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.922 -3.186 -1.442 1.00 0.00 H new ATOM 0 HG CYS A 36 7.164 -1.729 -3.659 1.00 0.00 H new ATOM 582 N THR A 37 9.241 -5.606 -3.756 1.00 0.00 N ATOM 583 CA THR A 37 10.579 -5.815 -4.293 1.00 0.00 C ATOM 584 C THR A 37 10.698 -5.254 -5.706 1.00 0.00 C ATOM 585 O THR A 37 11.327 -5.858 -6.575 1.00 0.00 O ATOM 586 CB THR A 37 10.950 -7.310 -4.315 1.00 0.00 C ATOM 587 OG1 THR A 37 9.850 -8.081 -4.812 1.00 0.00 O ATOM 588 CG2 THR A 37 11.326 -7.794 -2.923 1.00 0.00 C ATOM 0 H THR A 37 8.500 -5.611 -4.457 1.00 0.00 H new ATOM 0 HA THR A 37 11.269 -5.287 -3.635 1.00 0.00 H new ATOM 0 HB THR A 37 11.810 -7.439 -4.973 1.00 0.00 H new ATOM 0 HG1 THR A 37 10.095 -9.030 -4.824 1.00 0.00 H new ATOM 0 HG21 THR A 37 11.584 -8.852 -2.963 1.00 0.00 H new ATOM 0 HG22 THR A 37 12.182 -7.225 -2.559 1.00 0.00 H new ATOM 0 HG23 THR A 37 10.482 -7.652 -2.248 1.00 0.00 H new ATOM 596 N LYS A 38 10.090 -4.094 -5.930 1.00 0.00 N ATOM 597 CA LYS A 38 10.129 -3.448 -7.237 1.00 0.00 C ATOM 598 C LYS A 38 9.355 -2.135 -7.218 1.00 0.00 C ATOM 599 O LYS A 38 8.526 -1.904 -6.337 1.00 0.00 O ATOM 600 CB LYS A 38 9.550 -4.379 -8.305 1.00 0.00 C ATOM 601 CG LYS A 38 10.563 -4.809 -9.350 1.00 0.00 C ATOM 602 CD LYS A 38 10.386 -4.040 -10.649 1.00 0.00 C ATOM 603 CE LYS A 38 10.710 -4.904 -11.859 1.00 0.00 C ATOM 604 NZ LYS A 38 9.936 -4.488 -13.060 1.00 0.00 N ATOM 0 H LYS A 38 9.564 -3.581 -5.222 1.00 0.00 H new ATOM 0 HA LYS A 38 11.170 -3.232 -7.477 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.142 -5.266 -7.820 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.719 -3.877 -8.801 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.571 -4.651 -8.967 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.459 -5.877 -9.541 1.00 0.00 H new ATOM 0 HD2 LYS A 38 9.360 -3.680 -10.722 1.00 0.00 H new ATOM 0 HD3 LYS A 38 11.032 -3.162 -10.644 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.777 -4.842 -12.075 1.00 0.00 H new ATOM 0 HE3 LYS A 38 10.492 -5.947 -11.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.185 -5.101 -13.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.918 -4.572 -12.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 10.163 -3.501 -13.295 1.00 0.00 H new ATOM 618 N ASP A 39 9.629 -1.277 -8.195 1.00 0.00 N ATOM 619 CA ASP A 39 8.957 0.013 -8.292 1.00 0.00 C ATOM 620 C ASP A 39 7.501 -0.164 -8.712 1.00 0.00 C ATOM 621 O ASP A 39 7.214 -0.557 -9.841 1.00 0.00 O ATOM 622 CB ASP A 39 9.682 0.916 -9.290 1.00 0.00 C ATOM 623 CG ASP A 39 11.184 0.712 -9.270 1.00 0.00 C ATOM 624 OD1 ASP A 39 11.842 1.222 -8.339 1.00 0.00 O ATOM 625 OD2 ASP A 39 11.703 0.041 -10.187 1.00 0.00 O ATOM 0 H ASP A 39 10.313 -1.452 -8.931 1.00 0.00 H new ATOM 0 HA ASP A 39 8.979 0.482 -7.308 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.305 0.720 -10.294 1.00 0.00 H new ATOM 0 HB3 ASP A 39 9.457 1.958 -9.063 1.00 0.00 H new ATOM 630 N ASN A 40 6.586 0.130 -7.793 1.00 0.00 N ATOM 631 CA ASN A 40 5.159 0.001 -8.068 1.00 0.00 C ATOM 632 C ASN A 40 4.794 -1.445 -8.387 1.00 0.00 C ATOM 633 O ASN A 40 4.557 -1.795 -9.542 1.00 0.00 O ATOM 634 CB ASN A 40 4.759 0.909 -9.233 1.00 0.00 C ATOM 635 CG ASN A 40 4.216 2.245 -8.764 1.00 0.00 C ATOM 636 OD1 ASN A 40 3.033 2.539 -8.929 1.00 0.00 O ATOM 637 ND2 ASN A 40 5.083 3.063 -8.176 1.00 0.00 N ATOM 0 H ASN A 40 6.807 0.459 -6.853 1.00 0.00 H new ATOM 0 HA ASN A 40 4.614 0.305 -7.175 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.625 1.076 -9.874 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.006 0.406 -9.840 1.00 0.00 H new ATOM 0 HD21 ASN A 40 4.776 3.976 -7.841 1.00 0.00 H new ATOM 0 HD22 ASN A 40 6.055 2.778 -8.060 1.00 0.00 H new ATOM 644 N ASN A 41 4.751 -2.280 -7.354 1.00 0.00 N ATOM 645 CA ASN A 41 4.415 -3.689 -7.524 1.00 0.00 C ATOM 646 C ASN A 41 2.903 -3.891 -7.535 1.00 0.00 C ATOM 647 O ASN A 41 2.294 -4.052 -8.593 1.00 0.00 O ATOM 648 CB ASN A 41 5.044 -4.524 -6.406 1.00 0.00 C ATOM 649 CG ASN A 41 6.236 -5.329 -6.887 1.00 0.00 C ATOM 650 OD1 ASN A 41 6.766 -5.088 -7.972 1.00 0.00 O ATOM 651 ND2 ASN A 41 6.663 -6.292 -6.079 1.00 0.00 N ATOM 0 H ASN A 41 4.945 -2.006 -6.391 1.00 0.00 H new ATOM 0 HA ASN A 41 4.815 -4.018 -8.483 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.357 -3.865 -5.596 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.294 -5.200 -5.995 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.461 -6.867 -6.349 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.193 -6.456 -5.189 1.00 0.00 H new ATOM 658 N LYS A 42 2.302 -3.880 -6.350 1.00 0.00 N ATOM 659 CA LYS A 42 0.861 -4.059 -6.221 1.00 0.00 C ATOM 660 C LYS A 42 0.432 -3.988 -4.759 1.00 0.00 C ATOM 661 O LYS A 42 1.150 -4.450 -3.869 1.00 0.00 O ATOM 662 CB LYS A 42 0.437 -5.399 -6.825 1.00 0.00 C ATOM 663 CG LYS A 42 -0.999 -5.782 -6.507 1.00 0.00 C ATOM 664 CD LYS A 42 -1.653 -6.506 -7.672 1.00 0.00 C ATOM 665 CE LYS A 42 -2.868 -5.751 -8.186 1.00 0.00 C ATOM 666 NZ LYS A 42 -3.657 -6.563 -9.155 1.00 0.00 N ATOM 0 H LYS A 42 2.791 -3.749 -5.465 1.00 0.00 H new ATOM 0 HA LYS A 42 0.370 -3.252 -6.764 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.562 -5.356 -7.907 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.103 -6.180 -6.458 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.019 -6.420 -5.623 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.571 -4.886 -6.267 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -0.930 -6.626 -8.479 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.951 -7.507 -7.359 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -3.503 -5.470 -7.346 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -2.545 -4.827 -8.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.477 -6.013 -9.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -3.059 -6.810 -9.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.987 -7.433 -8.691 1.00 0.00 H new ATOM 680 N CYS A 43 -0.740 -3.413 -4.517 1.00 0.00 N ATOM 681 CA CYS A 43 -1.263 -3.284 -3.161 1.00 0.00 C ATOM 682 C CYS A 43 -2.719 -2.831 -3.182 1.00 0.00 C ATOM 683 O CYS A 43 -3.165 -2.179 -4.126 1.00 0.00 O ATOM 684 CB CYS A 43 -0.419 -2.294 -2.358 1.00 0.00 C ATOM 685 SG CYS A 43 -0.615 -0.572 -2.870 1.00 0.00 S ATOM 0 H CYS A 43 -1.347 -3.029 -5.241 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.212 -4.263 -2.683 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.682 -2.381 -1.304 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.631 -2.571 -2.448 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.221 0.093 -1.932 1.00 0.00 H new ATOM 691 N THR A 44 -3.458 -3.182 -2.134 1.00 0.00 N ATOM 692 CA THR A 44 -4.865 -2.813 -2.032 1.00 0.00 C ATOM 693 C THR A 44 -5.215 -2.368 -0.616 1.00 0.00 C ATOM 694 O THR A 44 -4.483 -2.648 0.332 1.00 0.00 O ATOM 695 CB THR A 44 -5.782 -3.983 -2.432 1.00 0.00 C ATOM 696 OG1 THR A 44 -4.993 -5.118 -2.807 1.00 0.00 O ATOM 697 CG2 THR A 44 -6.690 -3.588 -3.587 1.00 0.00 C ATOM 0 H THR A 44 -3.105 -3.722 -1.343 1.00 0.00 H new ATOM 0 HA THR A 44 -5.026 -1.983 -2.721 1.00 0.00 H new ATOM 0 HB THR A 44 -6.402 -4.239 -1.573 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.584 -5.858 -3.058 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.329 -4.430 -3.852 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.310 -2.742 -3.290 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.083 -3.308 -4.448 1.00 0.00 H new ATOM 705 N VAL A 45 -6.342 -1.674 -0.481 1.00 0.00 N ATOM 706 CA VAL A 45 -6.791 -1.193 0.819 1.00 0.00 C ATOM 707 C VAL A 45 -8.311 -1.103 0.876 1.00 0.00 C ATOM 708 O VAL A 45 -8.961 -0.757 -0.111 1.00 0.00 O ATOM 709 CB VAL A 45 -6.193 0.190 1.143 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.724 0.704 2.472 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.673 0.123 1.156 1.00 0.00 C ATOM 0 H VAL A 45 -6.959 -1.433 -1.256 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.444 -1.913 1.560 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.496 0.889 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -6.290 1.681 2.684 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.809 0.792 2.421 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -6.453 0.008 3.266 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.267 1.108 1.386 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -4.347 -0.590 1.913 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -4.315 -0.197 0.178 1.00 0.00 H new ATOM 721 N ASP A 46 -8.873 -1.415 2.038 1.00 0.00 N ATOM 722 CA ASP A 46 -10.319 -1.368 2.226 1.00 0.00 C ATOM 723 C ASP A 46 -10.688 -0.431 3.372 1.00 0.00 C ATOM 724 O ASP A 46 -9.934 -0.281 4.333 1.00 0.00 O ATOM 725 CB ASP A 46 -10.864 -2.770 2.501 1.00 0.00 C ATOM 726 CG ASP A 46 -11.258 -3.499 1.231 1.00 0.00 C ATOM 727 OD1 ASP A 46 -10.388 -3.667 0.350 1.00 0.00 O ATOM 728 OD2 ASP A 46 -12.434 -3.901 1.118 1.00 0.00 O ATOM 0 H ASP A 46 -8.350 -1.703 2.865 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.768 -0.985 1.309 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -10.110 -3.352 3.031 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.731 -2.697 3.158 1.00 0.00 H new ATOM 733 N THR A 47 -11.855 0.198 3.262 1.00 0.00 N ATOM 734 CA THR A 47 -12.323 1.122 4.287 1.00 0.00 C ATOM 735 C THR A 47 -13.013 0.377 5.425 1.00 0.00 C ATOM 736 O THR A 47 -13.216 0.928 6.507 1.00 0.00 O ATOM 737 CB THR A 47 -13.298 2.162 3.703 1.00 0.00 C ATOM 738 OG1 THR A 47 -14.458 1.506 3.180 1.00 0.00 O ATOM 739 CG2 THR A 47 -12.629 2.973 2.604 1.00 0.00 C ATOM 0 H THR A 47 -12.492 0.084 2.474 1.00 0.00 H new ATOM 0 HA THR A 47 -11.444 1.637 4.674 1.00 0.00 H new ATOM 0 HB THR A 47 -13.594 2.840 4.504 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.200 0.939 2.424 1.00 0.00 H new ATOM 0 HG21 THR A 47 -13.337 3.701 2.207 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.763 3.494 3.012 1.00 0.00 H new ATOM 0 HG23 THR A 47 -12.307 2.306 1.804 1.00 0.00 H new ATOM 747 N TYR A 48 -13.373 -0.876 5.172 1.00 0.00 N ATOM 748 CA TYR A 48 -14.043 -1.695 6.175 1.00 0.00 C ATOM 749 C TYR A 48 -13.271 -1.687 7.491 1.00 0.00 C ATOM 750 O TYR A 48 -13.811 -1.336 8.538 1.00 0.00 O ATOM 751 CB TYR A 48 -14.197 -3.132 5.670 1.00 0.00 C ATOM 752 CG TYR A 48 -14.577 -4.116 6.753 1.00 0.00 C ATOM 753 CD1 TYR A 48 -15.518 -3.785 7.720 1.00 0.00 C ATOM 754 CD2 TYR A 48 -13.995 -5.376 6.809 1.00 0.00 C ATOM 755 CE1 TYR A 48 -15.868 -4.681 8.713 1.00 0.00 C ATOM 756 CE2 TYR A 48 -14.339 -6.279 7.796 1.00 0.00 C ATOM 757 CZ TYR A 48 -15.276 -5.927 8.746 1.00 0.00 C ATOM 758 OH TYR A 48 -15.622 -6.823 9.731 1.00 0.00 O ATOM 0 H TYR A 48 -13.212 -1.347 4.281 1.00 0.00 H new ATOM 0 HA TYR A 48 -15.031 -1.270 6.352 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -14.956 -3.154 4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.260 -3.450 5.214 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -15.984 -2.811 7.696 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -13.261 -5.655 6.068 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -16.600 -4.407 9.458 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -13.877 -7.255 7.824 1.00 0.00 H new ATOM 0 HH TYR A 48 -15.115 -7.653 9.611 1.00 0.00 H new ATOM 768 N ASN A 49 -12.001 -2.075 7.426 1.00 0.00 N ATOM 769 CA ASN A 49 -11.152 -2.113 8.612 1.00 0.00 C ATOM 770 C ASN A 49 -9.689 -1.896 8.239 1.00 0.00 C ATOM 771 O ASN A 49 -8.795 -2.532 8.797 1.00 0.00 O ATOM 772 CB ASN A 49 -11.313 -3.450 9.337 1.00 0.00 C ATOM 773 CG ASN A 49 -10.875 -3.377 10.788 1.00 0.00 C ATOM 774 OD1 ASN A 49 -11.388 -2.568 11.562 1.00 0.00 O ATOM 775 ND2 ASN A 49 -9.922 -4.223 11.161 1.00 0.00 N ATOM 0 H ASN A 49 -11.538 -2.367 6.566 1.00 0.00 H new ATOM 0 HA ASN A 49 -11.462 -1.308 9.278 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -12.356 -3.762 9.290 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -10.729 -4.212 8.822 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -9.586 -4.220 12.124 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -9.526 -4.876 10.485 1.00 0.00 H new ATOM 782 N ASN A 50 -9.452 -0.993 7.293 1.00 0.00 N ATOM 783 CA ASN A 50 -8.097 -0.691 6.847 1.00 0.00 C ATOM 784 C ASN A 50 -7.346 -1.970 6.488 1.00 0.00 C ATOM 785 O ASN A 50 -6.225 -2.192 6.946 1.00 0.00 O ATOM 786 CB ASN A 50 -7.337 0.073 7.934 1.00 0.00 C ATOM 787 CG ASN A 50 -7.648 1.556 7.923 1.00 0.00 C ATOM 788 OD1 ASN A 50 -8.659 1.994 8.473 1.00 0.00 O ATOM 789 ND2 ASN A 50 -6.778 2.339 7.294 1.00 0.00 N ATOM 0 H ASN A 50 -10.181 -0.458 6.821 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.165 -0.067 5.956 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -7.590 -0.341 8.910 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -6.266 -0.072 7.794 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -6.935 3.346 7.253 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -5.953 1.933 6.852 1.00 0.00 H new ATOM 796 N ALA A 51 -7.970 -2.806 5.666 1.00 0.00 N ATOM 797 CA ALA A 51 -7.361 -4.060 5.243 1.00 0.00 C ATOM 798 C ALA A 51 -6.357 -3.831 4.118 1.00 0.00 C ATOM 799 O ALA A 51 -6.667 -4.040 2.945 1.00 0.00 O ATOM 800 CB ALA A 51 -8.432 -5.047 4.804 1.00 0.00 C ATOM 0 H ALA A 51 -8.899 -2.637 5.279 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.824 -4.479 6.094 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -7.961 -5.979 4.491 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.109 -5.244 5.636 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -8.995 -4.627 3.970 1.00 0.00 H new ATOM 806 N VAL A 52 -5.154 -3.400 4.483 1.00 0.00 N ATOM 807 CA VAL A 52 -4.104 -3.143 3.504 1.00 0.00 C ATOM 808 C VAL A 52 -3.405 -4.435 3.096 1.00 0.00 C ATOM 809 O VAL A 52 -3.034 -5.246 3.945 1.00 0.00 O ATOM 810 CB VAL A 52 -3.057 -2.154 4.050 1.00 0.00 C ATOM 811 CG1 VAL A 52 -2.023 -1.828 2.984 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.732 -0.889 4.556 1.00 0.00 C ATOM 0 H VAL A 52 -4.882 -3.221 5.450 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.586 -2.703 2.631 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.542 -2.623 4.889 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.292 -1.128 3.388 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.517 -2.743 2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.518 -1.379 2.123 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.977 -0.202 4.938 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.275 -0.414 3.739 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.429 -1.143 5.355 1.00 0.00 H new ATOM 822 N ASP A 53 -3.227 -4.618 1.793 1.00 0.00 N ATOM 823 CA ASP A 53 -2.569 -5.811 1.272 1.00 0.00 C ATOM 824 C ASP A 53 -1.263 -5.450 0.571 1.00 0.00 C ATOM 825 O ASP A 53 -0.825 -4.299 0.608 1.00 0.00 O ATOM 826 CB ASP A 53 -3.496 -6.547 0.302 1.00 0.00 C ATOM 827 CG ASP A 53 -4.820 -6.922 0.938 1.00 0.00 C ATOM 828 OD1 ASP A 53 -4.958 -6.746 2.166 1.00 0.00 O ATOM 829 OD2 ASP A 53 -5.717 -7.391 0.207 1.00 0.00 O ATOM 0 H ASP A 53 -3.529 -3.956 1.078 1.00 0.00 H new ATOM 0 HA ASP A 53 -2.340 -6.466 2.113 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -3.680 -5.917 -0.569 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.000 -7.449 -0.056 1.00 0.00 H new ATOM 834 N CYS A 54 -0.645 -6.439 -0.064 1.00 0.00 N ATOM 835 CA CYS A 54 0.613 -6.226 -0.772 1.00 0.00 C ATOM 836 C CYS A 54 0.758 -7.207 -1.930 1.00 0.00 C ATOM 837 O CYS A 54 0.013 -8.181 -2.028 1.00 0.00 O ATOM 838 CB CYS A 54 1.793 -6.374 0.189 1.00 0.00 C ATOM 839 SG CYS A 54 2.894 -4.939 0.234 1.00 0.00 S ATOM 0 H CYS A 54 -0.994 -7.397 -0.103 1.00 0.00 H new ATOM 0 HA CYS A 54 0.608 -5.214 -1.176 1.00 0.00 H new ATOM 0 HB2 CYS A 54 1.409 -6.556 1.193 1.00 0.00 H new ATOM 0 HB3 CYS A 54 2.371 -7.253 -0.095 1.00 0.00 H new ATOM 0 HG CYS A 54 2.212 -3.879 0.551 1.00 0.00 H new ATOM 845 N ASP A 55 1.721 -6.941 -2.806 1.00 0.00 N ATOM 846 CA ASP A 55 1.964 -7.800 -3.959 1.00 0.00 C ATOM 847 C ASP A 55 2.496 -9.160 -3.521 1.00 0.00 C ATOM 848 O ASP A 55 3.645 -9.507 -3.795 1.00 0.00 O ATOM 849 CB ASP A 55 2.954 -7.136 -4.917 1.00 0.00 C ATOM 850 CG ASP A 55 3.106 -7.903 -6.215 1.00 0.00 C ATOM 851 OD1 ASP A 55 2.512 -8.995 -6.333 1.00 0.00 O ATOM 852 OD2 ASP A 55 3.821 -7.411 -7.115 1.00 0.00 O ATOM 0 H ASP A 55 2.346 -6.138 -2.740 1.00 0.00 H new ATOM 0 HA ASP A 55 1.016 -7.950 -4.475 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.620 -6.122 -5.135 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.926 -7.054 -4.431 1.00 0.00 H new TER 857 ASP A 55