USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 CYS SG : rot 23:sc= 0.429 USER MOD Set 1.2: A 28 CYS SG : rot 180:sc= -1.06 USER MOD Set 1.3: A 43 CYS SG : rot 171:sc= -0.25 USER MOD Set 2.1: A 18 ASN :FLIP amide:sc= 0.774 F(o=-2.2,f=1.9) USER MOD Set 2.2: A 24 THR OG1 : rot 133:sc= 1.15 USER MOD Set 3.1: A 8 THR OG1 : rot -123:sc= 1.32 USER MOD Set 3.2: A 10 SER OG : rot 180:sc= 0.975 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 21:sc= 0.0455 USER MOD Single : A 6 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0134) USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.075 (180deg=-0.398) USER MOD Single : A 11 LYS NZ :NH3+ 177:sc= 0.0043 (180deg=0.00406) USER MOD Single : A 12 ASN : amide:sc= -0.619 K(o=-0.62,f=-2.5!) USER MOD Single : A 14 CYS SG : rot 124:sc= -1.37 USER MOD Single : A 15 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00663) 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+ -172:sc= 0.216 (180deg=0.195) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 143:sc= -0.455 (180deg=-3.13!) 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 -105:sc= -0.342 USER MOD Single : A 37 THR OG1 : rot -51:sc= 0.824 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.499 X(o=-0.5,f=-0.3) USER MOD Single : A 41 ASN : amide:sc= -1.23 K(o=-1.2,f=-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 47 THR OG1 : rot 180:sc= 0.0134 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.196 X(o=-0.2,f=-0.25) USER MOD Single : A 50 ASN : amide:sc= -0.115 X(o=-0.12,f=0) USER MOD Single : A 54 CYS SG : rot 163:sc= 0.015 USER MOD ----------------------------------------------------------------- ATOM 11 N LYS A 2 -13.253 1.889 -1.468 1.00 0.00 N ATOM 12 CA LYS A 2 -12.017 1.128 -1.614 1.00 0.00 C ATOM 13 C LYS A 2 -10.964 1.939 -2.364 1.00 0.00 C ATOM 14 O LYS A 2 -11.275 2.954 -2.985 1.00 0.00 O ATOM 15 CB LYS A 2 -12.286 -0.185 -2.352 1.00 0.00 C ATOM 16 CG LYS A 2 -13.436 -0.987 -1.768 1.00 0.00 C ATOM 17 CD LYS A 2 -13.353 -2.451 -2.163 1.00 0.00 C ATOM 18 CE LYS A 2 -14.434 -3.276 -1.482 1.00 0.00 C ATOM 19 NZ LYS A 2 -14.752 -4.513 -2.245 1.00 0.00 N ATOM 0 HA LYS A 2 -11.637 0.906 -0.617 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.501 0.033 -3.398 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.383 -0.794 -2.333 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.425 -0.901 -0.681 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.383 -0.570 -2.111 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.451 -2.543 -3.245 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.372 -2.845 -1.898 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.107 -3.543 -0.477 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.336 -2.674 -1.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.493 -5.047 -1.748 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.088 -4.258 -3.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.897 -5.100 -2.326 1.00 0.00 H new ATOM 33 N TYR A 3 -9.718 1.482 -2.301 1.00 0.00 N ATOM 34 CA TYR A 3 -8.620 2.165 -2.974 1.00 0.00 C ATOM 35 C TYR A 3 -7.581 1.166 -3.474 1.00 0.00 C ATOM 36 O TYR A 3 -7.428 0.078 -2.917 1.00 0.00 O ATOM 37 CB TYR A 3 -7.962 3.171 -2.027 1.00 0.00 C ATOM 38 CG TYR A 3 -8.948 4.069 -1.318 1.00 0.00 C ATOM 39 CD1 TYR A 3 -9.581 3.656 -0.152 1.00 0.00 C ATOM 40 CD2 TYR A 3 -9.248 5.333 -1.812 1.00 0.00 C ATOM 41 CE1 TYR A 3 -10.484 4.473 0.499 1.00 0.00 C ATOM 42 CE2 TYR A 3 -10.148 6.158 -1.167 1.00 0.00 C ATOM 43 CZ TYR A 3 -10.763 5.723 -0.012 1.00 0.00 C ATOM 44 OH TYR A 3 -11.662 6.542 0.634 1.00 0.00 O ATOM 0 H TYR A 3 -9.444 0.642 -1.791 1.00 0.00 H new ATOM 0 HA TYR A 3 -9.028 2.697 -3.833 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.378 2.629 -1.284 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.264 3.788 -2.593 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.363 2.679 0.252 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.768 5.676 -2.717 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.969 4.135 1.403 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.369 7.138 -1.565 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.744 7.387 0.145 1.00 0.00 H new ATOM 54 N THR A 4 -6.869 1.542 -4.532 1.00 0.00 N ATOM 55 CA THR A 4 -5.845 0.681 -5.110 1.00 0.00 C ATOM 56 C THR A 4 -4.616 1.485 -5.518 1.00 0.00 C ATOM 57 O THR A 4 -4.733 2.592 -6.042 1.00 0.00 O ATOM 58 CB THR A 4 -6.378 -0.080 -6.339 1.00 0.00 C ATOM 59 OG1 THR A 4 -5.424 -1.059 -6.761 1.00 0.00 O ATOM 60 CG2 THR A 4 -6.670 0.879 -7.484 1.00 0.00 C ATOM 0 H THR A 4 -6.983 2.438 -5.006 1.00 0.00 H new ATOM 0 HA THR A 4 -5.566 -0.038 -4.340 1.00 0.00 H new ATOM 0 HB THR A 4 -7.306 -0.577 -6.057 1.00 0.00 H new ATOM 0 HG1 THR A 4 -4.816 -1.264 -6.020 1.00 0.00 H new ATOM 0 HG21 THR A 4 -7.045 0.319 -8.341 1.00 0.00 H new ATOM 0 HG22 THR A 4 -7.419 1.605 -7.168 1.00 0.00 H new ATOM 0 HG23 THR A 4 -5.755 1.401 -7.764 1.00 0.00 H new ATOM 68 N GLY A 5 -3.437 0.921 -5.275 1.00 0.00 N ATOM 69 CA GLY A 5 -2.203 1.600 -5.625 1.00 0.00 C ATOM 70 C GLY A 5 -1.043 0.640 -5.802 1.00 0.00 C ATOM 71 O GLY A 5 -1.227 -0.493 -6.248 1.00 0.00 O ATOM 0 H GLY A 5 -3.314 0.006 -4.842 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.350 2.161 -6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.957 2.323 -4.848 1.00 0.00 H new ATOM 75 N LYS A 6 0.156 1.093 -5.452 1.00 0.00 N ATOM 76 CA LYS A 6 1.352 0.267 -5.574 1.00 0.00 C ATOM 77 C LYS A 6 2.339 0.572 -4.452 1.00 0.00 C ATOM 78 O LYS A 6 2.172 1.540 -3.710 1.00 0.00 O ATOM 79 CB LYS A 6 2.020 0.498 -6.931 1.00 0.00 C ATOM 80 CG LYS A 6 1.041 0.538 -8.092 1.00 0.00 C ATOM 81 CD LYS A 6 1.752 0.389 -9.426 1.00 0.00 C ATOM 82 CE LYS A 6 1.465 1.566 -10.346 1.00 0.00 C ATOM 83 NZ LYS A 6 0.033 1.614 -10.754 1.00 0.00 N ATOM 0 H LYS A 6 0.326 2.028 -5.081 1.00 0.00 H new ATOM 0 HA LYS A 6 1.051 -0.778 -5.497 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.572 1.437 -6.900 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.748 -0.294 -7.108 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.308 -0.260 -7.978 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.492 1.480 -8.074 1.00 0.00 H new ATOM 0 HD2 LYS A 6 2.826 0.309 -9.260 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.435 -0.536 -9.907 1.00 0.00 H new ATOM 0 HE2 LYS A 6 1.730 2.495 -9.841 1.00 0.00 H new ATOM 0 HE3 LYS A 6 2.094 1.495 -11.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.099 2.355 -11.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -0.246 0.694 -11.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.557 1.826 -9.924 1.00 0.00 H new ATOM 97 N CYS A 7 3.368 -0.262 -4.333 1.00 0.00 N ATOM 98 CA CYS A 7 4.382 -0.081 -3.301 1.00 0.00 C ATOM 99 C CYS A 7 5.759 0.128 -3.924 1.00 0.00 C ATOM 100 O CYS A 7 6.019 -0.309 -5.045 1.00 0.00 O ATOM 101 CB CYS A 7 4.410 -1.292 -2.367 1.00 0.00 C ATOM 102 SG CYS A 7 2.813 -1.679 -1.613 1.00 0.00 S ATOM 0 H CYS A 7 3.521 -1.069 -4.938 1.00 0.00 H new ATOM 0 HA CYS A 7 4.125 0.808 -2.724 1.00 0.00 H new ATOM 0 HB2 CYS A 7 4.756 -2.161 -2.927 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.139 -1.111 -1.577 1.00 0.00 H new ATOM 0 HG CYS A 7 1.857 -1.185 -2.343 1.00 0.00 H new ATOM 108 N THR A 8 6.639 0.801 -3.189 1.00 0.00 N ATOM 109 CA THR A 8 7.989 1.072 -3.668 1.00 0.00 C ATOM 110 C THR A 8 9.020 0.255 -2.898 1.00 0.00 C ATOM 111 O THR A 8 8.901 0.069 -1.687 1.00 0.00 O ATOM 112 CB THR A 8 8.339 2.567 -3.547 1.00 0.00 C ATOM 113 OG1 THR A 8 9.740 2.760 -3.765 1.00 0.00 O ATOM 114 CG2 THR A 8 7.956 3.102 -2.176 1.00 0.00 C ATOM 0 H THR A 8 6.441 1.169 -2.259 1.00 0.00 H new ATOM 0 HA THR A 8 8.015 0.785 -4.719 1.00 0.00 H new ATOM 0 HB THR A 8 7.775 3.113 -4.303 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.133 3.209 -2.988 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.212 4.160 -2.113 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.884 2.979 -2.024 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.497 2.551 -1.406 1.00 0.00 H new ATOM 122 N LYS A 9 10.033 -0.232 -3.608 1.00 0.00 N ATOM 123 CA LYS A 9 11.087 -1.027 -2.991 1.00 0.00 C ATOM 124 C LYS A 9 11.810 -0.229 -1.911 1.00 0.00 C ATOM 125 O LYS A 9 12.400 -0.800 -0.994 1.00 0.00 O ATOM 126 CB LYS A 9 12.087 -1.495 -4.051 1.00 0.00 C ATOM 127 CG LYS A 9 12.664 -0.362 -4.884 1.00 0.00 C ATOM 128 CD LYS A 9 13.744 -0.861 -5.831 1.00 0.00 C ATOM 129 CE LYS A 9 14.936 -1.422 -5.069 1.00 0.00 C ATOM 130 NZ LYS A 9 15.476 -0.444 -4.086 1.00 0.00 N ATOM 0 H LYS A 9 10.145 -0.089 -4.612 1.00 0.00 H new ATOM 0 HA LYS A 9 10.626 -1.898 -2.526 1.00 0.00 H new ATOM 0 HB2 LYS A 9 12.903 -2.026 -3.560 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.595 -2.208 -4.713 1.00 0.00 H new ATOM 0 HG2 LYS A 9 11.867 0.112 -5.457 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.080 0.400 -4.225 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.331 -1.632 -6.482 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.073 -0.044 -6.473 1.00 0.00 H new ATOM 0 HE2 LYS A 9 14.639 -2.333 -4.549 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.720 -1.699 -5.774 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.405 -0.768 -3.749 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.577 0.486 -4.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 14.823 -0.366 -3.280 1.00 0.00 H new ATOM 144 N SER A 10 11.759 1.095 -2.026 1.00 0.00 N ATOM 145 CA SER A 10 12.411 1.971 -1.060 1.00 0.00 C ATOM 146 C SER A 10 11.570 2.108 0.204 1.00 0.00 C ATOM 147 O SER A 10 12.068 2.514 1.255 1.00 0.00 O ATOM 148 CB SER A 10 12.656 3.351 -1.676 1.00 0.00 C ATOM 149 OG SER A 10 11.433 3.986 -2.006 1.00 0.00 O ATOM 0 H SER A 10 11.273 1.584 -2.778 1.00 0.00 H new ATOM 0 HA SER A 10 13.369 1.525 -0.791 1.00 0.00 H new ATOM 0 HB2 SER A 10 13.214 3.972 -0.975 1.00 0.00 H new ATOM 0 HB3 SER A 10 13.270 3.250 -2.571 1.00 0.00 H new ATOM 0 HG SER A 10 11.616 4.866 -2.396 1.00 0.00 H new ATOM 155 N LYS A 11 10.290 1.766 0.096 1.00 0.00 N ATOM 156 CA LYS A 11 9.377 1.850 1.229 1.00 0.00 C ATOM 157 C LYS A 11 8.145 0.981 0.999 1.00 0.00 C ATOM 158 O LYS A 11 7.377 1.209 0.067 1.00 0.00 O ATOM 159 CB LYS A 11 8.953 3.301 1.465 1.00 0.00 C ATOM 160 CG LYS A 11 8.984 3.715 2.926 1.00 0.00 C ATOM 161 CD LYS A 11 9.417 5.162 3.086 1.00 0.00 C ATOM 162 CE LYS A 11 10.692 5.276 3.907 1.00 0.00 C ATOM 163 NZ LYS A 11 11.898 5.401 3.043 1.00 0.00 N ATOM 0 H LYS A 11 9.862 1.428 -0.766 1.00 0.00 H new ATOM 0 HA LYS A 11 9.900 1.484 2.112 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.609 3.959 0.896 1.00 0.00 H new ATOM 0 HB3 LYS A 11 7.944 3.443 1.077 1.00 0.00 H new ATOM 0 HG2 LYS A 11 7.995 3.579 3.365 1.00 0.00 H new ATOM 0 HG3 LYS A 11 9.668 3.067 3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 11 9.575 5.606 2.103 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.621 5.730 3.568 1.00 0.00 H new ATOM 0 HE2 LYS A 11 10.625 6.143 4.564 1.00 0.00 H new ATOM 0 HE3 LYS A 11 10.792 4.399 4.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.741 5.527 3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 12.005 4.540 2.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.792 6.223 2.415 1.00 0.00 H new ATOM 177 N ASN A 12 7.962 -0.018 1.858 1.00 0.00 N ATOM 178 CA ASN A 12 6.822 -0.921 1.749 1.00 0.00 C ATOM 179 C ASN A 12 5.564 -0.281 2.327 1.00 0.00 C ATOM 180 O ASN A 12 4.950 -0.819 3.248 1.00 0.00 O ATOM 181 CB ASN A 12 7.116 -2.237 2.471 1.00 0.00 C ATOM 182 CG ASN A 12 6.041 -3.280 2.233 1.00 0.00 C ATOM 183 OD1 ASN A 12 5.744 -3.634 1.092 1.00 0.00 O ATOM 184 ND2 ASN A 12 5.451 -3.777 3.314 1.00 0.00 N ATOM 0 H ASN A 12 8.589 -0.222 2.637 1.00 0.00 H new ATOM 0 HA ASN A 12 6.652 -1.125 0.692 1.00 0.00 H new ATOM 0 HB2 ASN A 12 8.077 -2.626 2.134 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.206 -2.049 3.541 1.00 0.00 H new ATOM 0 HD21 ASN A 12 4.720 -4.482 3.218 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.729 -3.454 4.241 1.00 0.00 H new ATOM 191 N GLU A 13 5.186 0.870 1.780 1.00 0.00 N ATOM 192 CA GLU A 13 4.001 1.583 2.243 1.00 0.00 C ATOM 193 C GLU A 13 3.090 1.940 1.073 1.00 0.00 C ATOM 194 O GLU A 13 3.548 2.442 0.045 1.00 0.00 O ATOM 195 CB GLU A 13 4.404 2.852 2.995 1.00 0.00 C ATOM 196 CG GLU A 13 4.899 3.967 2.088 1.00 0.00 C ATOM 197 CD GLU A 13 5.524 5.113 2.860 1.00 0.00 C ATOM 198 OE1 GLU A 13 5.882 4.908 4.038 1.00 0.00 O ATOM 199 OE2 GLU A 13 5.654 6.214 2.286 1.00 0.00 O ATOM 0 H GLU A 13 5.683 1.328 1.016 1.00 0.00 H new ATOM 0 HA GLU A 13 3.454 0.926 2.920 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.549 3.213 3.566 1.00 0.00 H new ATOM 0 HB3 GLU A 13 5.186 2.606 3.713 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.631 3.563 1.388 1.00 0.00 H new ATOM 0 HG3 GLU A 13 4.066 4.345 1.495 1.00 0.00 H new ATOM 206 N CYS A 14 1.798 1.676 1.235 1.00 0.00 N ATOM 207 CA CYS A 14 0.820 1.968 0.192 1.00 0.00 C ATOM 208 C CYS A 14 0.829 3.452 -0.161 1.00 0.00 C ATOM 209 O CYS A 14 1.084 4.303 0.691 1.00 0.00 O ATOM 210 CB CYS A 14 -0.579 1.547 0.642 1.00 0.00 C ATOM 211 SG CYS A 14 -1.434 2.784 1.647 1.00 0.00 S ATOM 0 H CYS A 14 1.403 1.260 2.079 1.00 0.00 H new ATOM 0 HA CYS A 14 1.093 1.399 -0.697 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -1.183 1.330 -0.239 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.503 0.621 1.212 1.00 0.00 H new ATOM 0 HG CYS A 14 -2.572 3.082 1.093 1.00 0.00 H new ATOM 217 N LYS A 15 0.550 3.757 -1.425 1.00 0.00 N ATOM 218 CA LYS A 15 0.526 5.137 -1.892 1.00 0.00 C ATOM 219 C LYS A 15 -0.731 5.412 -2.711 1.00 0.00 C ATOM 220 O LYS A 15 -0.702 5.379 -3.941 1.00 0.00 O ATOM 221 CB LYS A 15 1.770 5.435 -2.732 1.00 0.00 C ATOM 222 CG LYS A 15 2.014 4.421 -3.838 1.00 0.00 C ATOM 223 CD LYS A 15 2.192 5.099 -5.187 1.00 0.00 C ATOM 224 CE LYS A 15 3.613 5.610 -5.369 1.00 0.00 C ATOM 225 NZ LYS A 15 3.726 7.061 -5.055 1.00 0.00 N ATOM 0 H LYS A 15 0.337 3.065 -2.144 1.00 0.00 H new ATOM 0 HA LYS A 15 0.520 5.790 -1.019 1.00 0.00 H new ATOM 0 HB2 LYS A 15 1.671 6.426 -3.175 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.642 5.464 -2.078 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.902 3.834 -3.605 1.00 0.00 H new ATOM 0 HG3 LYS A 15 1.176 3.726 -3.887 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.952 4.395 -5.984 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.491 5.929 -5.274 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.287 5.046 -4.725 1.00 0.00 H new ATOM 0 HE3 LYS A 15 3.933 5.435 -6.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.702 7.378 -5.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.077 7.599 -5.664 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.478 7.221 -4.058 1.00 0.00 H new ATOM 239 N TYR A 16 -1.833 5.684 -2.021 1.00 0.00 N ATOM 240 CA TYR A 16 -3.101 5.964 -2.684 1.00 0.00 C ATOM 241 C TYR A 16 -3.630 7.340 -2.290 1.00 0.00 C ATOM 242 O TYR A 16 -2.929 8.131 -1.659 1.00 0.00 O ATOM 243 CB TYR A 16 -4.132 4.889 -2.335 1.00 0.00 C ATOM 244 CG TYR A 16 -4.716 5.037 -0.949 1.00 0.00 C ATOM 245 CD1 TYR A 16 -3.937 4.817 0.181 1.00 0.00 C ATOM 246 CD2 TYR A 16 -6.045 5.397 -0.767 1.00 0.00 C ATOM 247 CE1 TYR A 16 -4.465 4.952 1.451 1.00 0.00 C ATOM 248 CE2 TYR A 16 -6.582 5.534 0.497 1.00 0.00 C ATOM 249 CZ TYR A 16 -5.788 5.311 1.604 1.00 0.00 C ATOM 250 OH TYR A 16 -6.320 5.445 2.865 1.00 0.00 O ATOM 0 H TYR A 16 -1.874 5.717 -1.002 1.00 0.00 H new ATOM 0 HA TYR A 16 -2.928 5.956 -3.760 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.940 4.922 -3.066 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.665 3.908 -2.420 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.901 4.536 0.064 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -6.670 5.573 -1.630 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.846 4.777 2.318 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -7.618 5.814 0.619 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.263 5.704 2.797 1.00 0.00 H new ATOM 260 N LYS A 17 -4.875 7.617 -2.665 1.00 0.00 N ATOM 261 CA LYS A 17 -5.501 8.895 -2.350 1.00 0.00 C ATOM 262 C LYS A 17 -6.823 8.686 -1.617 1.00 0.00 C ATOM 263 O LYS A 17 -7.752 8.082 -2.151 1.00 0.00 O ATOM 264 CB LYS A 17 -5.739 9.700 -3.630 1.00 0.00 C ATOM 265 CG LYS A 17 -6.390 8.895 -4.743 1.00 0.00 C ATOM 266 CD LYS A 17 -6.438 9.679 -6.043 1.00 0.00 C ATOM 267 CE LYS A 17 -7.360 9.020 -7.057 1.00 0.00 C ATOM 268 NZ LYS A 17 -6.735 8.942 -8.406 1.00 0.00 N ATOM 0 H LYS A 17 -5.470 6.973 -3.187 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.826 9.451 -1.699 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.369 10.558 -3.397 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -4.786 10.091 -3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -5.836 7.969 -4.896 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -7.401 8.616 -4.448 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.780 10.695 -5.844 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -5.434 9.757 -6.459 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -7.616 8.017 -6.717 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -8.292 9.582 -7.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -7.395 8.487 -9.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.514 9.901 -8.742 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.859 8.384 -8.351 1.00 0.00 H new ATOM 282 N ASN A 18 -6.899 9.191 -0.389 1.00 0.00 N ATOM 283 CA ASN A 18 -8.108 9.061 0.417 1.00 0.00 C ATOM 284 C ASN A 18 -8.805 10.408 0.573 1.00 0.00 C ATOM 285 O ASN A 18 -8.194 11.461 0.388 1.00 0.00 O ATOM 286 CB ASN A 18 -7.768 8.488 1.794 1.00 0.00 C ATOM 287 CG ASN A 18 -7.386 9.565 2.791 1.00 0.00 C ATOM 288 OD1 ASN A 18 -6.225 10.177 2.586 1.00 0.00 O flip ATOM 289 ND2 ASN A 18 -8.127 9.844 3.733 1.00 0.00 N flip ATOM 0 H ASN A 18 -6.139 9.693 0.069 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.786 8.379 -0.096 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.625 7.932 2.175 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -6.946 7.779 1.696 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -9.010 9.348 3.852 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.858 10.572 4.395 1.00 0.00 H new ATOM 296 N ASP A 19 -10.089 10.368 0.915 1.00 0.00 N ATOM 297 CA ASP A 19 -10.870 11.586 1.099 1.00 0.00 C ATOM 298 C ASP A 19 -11.155 12.255 -0.243 1.00 0.00 C ATOM 299 O ASP A 19 -12.295 12.276 -0.707 1.00 0.00 O ATOM 300 CB ASP A 19 -10.132 12.558 2.020 1.00 0.00 C ATOM 301 CG ASP A 19 -11.065 13.556 2.674 1.00 0.00 C ATOM 302 OD1 ASP A 19 -12.082 13.917 2.046 1.00 0.00 O ATOM 303 OD2 ASP A 19 -10.778 13.979 3.814 1.00 0.00 O ATOM 0 H ASP A 19 -10.611 9.505 1.070 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.820 11.313 1.559 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -9.608 11.995 2.792 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -9.375 13.094 1.447 1.00 0.00 H new ATOM 308 N ALA A 20 -10.113 12.802 -0.859 1.00 0.00 N ATOM 309 CA ALA A 20 -10.252 13.470 -2.147 1.00 0.00 C ATOM 310 C ALA A 20 -8.896 13.930 -2.676 1.00 0.00 C ATOM 311 O ALA A 20 -8.735 15.080 -3.080 1.00 0.00 O ATOM 312 CB ALA A 20 -11.202 14.652 -2.027 1.00 0.00 C ATOM 0 H ALA A 20 -9.163 12.796 -0.487 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.666 12.755 -2.858 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -11.297 15.142 -2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.181 14.300 -1.701 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -10.810 15.361 -1.298 1.00 0.00 H new ATOM 318 N GLY A 21 -7.925 13.022 -2.668 1.00 0.00 N ATOM 319 CA GLY A 21 -6.596 13.354 -3.148 1.00 0.00 C ATOM 320 C GLY A 21 -5.635 13.674 -2.020 1.00 0.00 C ATOM 321 O GLY A 21 -4.606 14.317 -2.233 1.00 0.00 O ATOM 0 H GLY A 21 -8.035 12.063 -2.338 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -6.204 12.519 -3.729 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.659 14.209 -3.821 1.00 0.00 H new ATOM 325 N LYS A 22 -5.970 13.226 -0.815 1.00 0.00 N ATOM 326 CA LYS A 22 -5.130 13.467 0.352 1.00 0.00 C ATOM 327 C LYS A 22 -3.959 12.490 0.391 1.00 0.00 C ATOM 328 O LYS A 22 -4.142 11.281 0.245 1.00 0.00 O ATOM 329 CB LYS A 22 -5.955 13.343 1.635 1.00 0.00 C ATOM 330 CG LYS A 22 -5.908 14.581 2.512 1.00 0.00 C ATOM 331 CD LYS A 22 -4.673 14.591 3.398 1.00 0.00 C ATOM 332 CE LYS A 22 -4.303 16.003 3.826 1.00 0.00 C ATOM 333 NZ LYS A 22 -3.511 16.709 2.782 1.00 0.00 N ATOM 0 H LYS A 22 -6.818 12.694 -0.621 1.00 0.00 H new ATOM 0 HA LYS A 22 -4.733 14.480 0.280 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -6.992 13.134 1.371 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.594 12.489 2.208 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -5.914 15.473 1.885 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.803 14.622 3.133 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.853 13.978 4.281 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -3.837 14.141 2.863 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.211 16.568 4.037 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -3.729 15.963 4.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -3.164 17.613 3.162 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -2.703 16.118 2.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -4.113 16.890 1.953 1.00 0.00 H new ATOM 347 N ASP A 23 -2.758 13.021 0.591 1.00 0.00 N ATOM 348 CA ASP A 23 -1.558 12.195 0.652 1.00 0.00 C ATOM 349 C ASP A 23 -1.567 11.314 1.897 1.00 0.00 C ATOM 350 O ASP A 23 -1.663 11.809 3.021 1.00 0.00 O ATOM 351 CB ASP A 23 -0.306 13.075 0.644 1.00 0.00 C ATOM 352 CG ASP A 23 -0.208 13.953 1.876 1.00 0.00 C ATOM 353 OD1 ASP A 23 -0.998 14.915 1.984 1.00 0.00 O ATOM 354 OD2 ASP A 23 0.658 13.679 2.732 1.00 0.00 O ATOM 0 H ASP A 23 -2.590 14.019 0.714 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.546 11.551 -0.227 1.00 0.00 H new ATOM 0 HB2 ASP A 23 0.579 12.442 0.581 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.313 13.703 -0.247 1.00 0.00 H new ATOM 359 N THR A 24 -1.467 10.005 1.691 1.00 0.00 N ATOM 360 CA THR A 24 -1.467 9.054 2.796 1.00 0.00 C ATOM 361 C THR A 24 -0.610 7.836 2.473 1.00 0.00 C ATOM 362 O THR A 24 -0.757 7.224 1.415 1.00 0.00 O ATOM 363 CB THR A 24 -2.894 8.588 3.137 1.00 0.00 C ATOM 364 OG1 THR A 24 -3.693 9.708 3.534 1.00 0.00 O ATOM 365 CG2 THR A 24 -2.874 7.553 4.252 1.00 0.00 C ATOM 0 H THR A 24 -1.385 9.578 0.768 1.00 0.00 H new ATOM 0 HA THR A 24 -1.047 9.572 3.658 1.00 0.00 H new ATOM 0 HB THR A 24 -3.326 8.131 2.246 1.00 0.00 H new ATOM 0 HG1 THR A 24 -4.556 9.675 3.071 1.00 0.00 H new ATOM 0 HG21 THR A 24 -3.894 7.239 4.475 1.00 0.00 H new ATOM 0 HG22 THR A 24 -2.289 6.689 3.936 1.00 0.00 H new ATOM 0 HG23 THR A 24 -2.425 7.988 5.145 1.00 0.00 H new ATOM 373 N PHE A 25 0.285 7.487 3.391 1.00 0.00 N ATOM 374 CA PHE A 25 1.166 6.340 3.203 1.00 0.00 C ATOM 375 C PHE A 25 1.279 5.525 4.488 1.00 0.00 C ATOM 376 O PHE A 25 1.590 6.063 5.551 1.00 0.00 O ATOM 377 CB PHE A 25 2.554 6.805 2.756 1.00 0.00 C ATOM 378 CG PHE A 25 2.537 7.610 1.489 1.00 0.00 C ATOM 379 CD1 PHE A 25 2.121 8.931 1.497 1.00 0.00 C ATOM 380 CD2 PHE A 25 2.937 7.046 0.288 1.00 0.00 C ATOM 381 CE1 PHE A 25 2.105 9.676 0.334 1.00 0.00 C ATOM 382 CE2 PHE A 25 2.923 7.785 -0.879 1.00 0.00 C ATOM 383 CZ PHE A 25 2.506 9.102 -0.857 1.00 0.00 C ATOM 0 H PHE A 25 0.419 7.982 4.273 1.00 0.00 H new ATOM 0 HA PHE A 25 0.736 5.705 2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.002 7.402 3.550 1.00 0.00 H new ATOM 0 HB3 PHE A 25 3.192 5.933 2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.805 9.385 2.425 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.263 6.017 0.264 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.780 10.706 0.356 1.00 0.00 H new ATOM 0 HE2 PHE A 25 3.238 7.333 -1.808 1.00 0.00 H new ATOM 0 HZ PHE A 25 2.494 9.681 -1.768 1.00 0.00 H new ATOM 393 N ILE A 26 1.025 4.225 4.381 1.00 0.00 N ATOM 394 CA ILE A 26 1.099 3.336 5.533 1.00 0.00 C ATOM 395 C ILE A 26 1.814 2.036 5.180 1.00 0.00 C ATOM 396 O ILE A 26 1.578 1.452 4.121 1.00 0.00 O ATOM 397 CB ILE A 26 -0.302 3.005 6.080 1.00 0.00 C ATOM 398 CG1 ILE A 26 -0.205 1.963 7.196 1.00 0.00 C ATOM 399 CG2 ILE A 26 -1.204 2.508 4.960 1.00 0.00 C ATOM 400 CD1 ILE A 26 -1.242 2.144 8.283 1.00 0.00 C ATOM 0 H ILE A 26 0.766 3.765 3.508 1.00 0.00 H new ATOM 0 HA ILE A 26 1.665 3.863 6.301 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.738 3.914 6.495 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -0.313 0.968 6.764 1.00 0.00 H new ATOM 0 HG13 ILE A 26 0.789 2.011 7.641 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -2.191 2.278 5.362 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -1.294 3.280 4.196 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -0.774 1.609 4.518 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -1.114 1.371 9.041 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -1.121 3.125 8.742 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -2.240 2.067 7.851 1.00 0.00 H new ATOM 412 N LYS A 27 2.688 1.585 6.073 1.00 0.00 N ATOM 413 CA LYS A 27 3.437 0.352 5.859 1.00 0.00 C ATOM 414 C LYS A 27 2.516 -0.862 5.928 1.00 0.00 C ATOM 415 O LYS A 27 1.690 -0.975 6.834 1.00 0.00 O ATOM 416 CB LYS A 27 4.552 0.221 6.899 1.00 0.00 C ATOM 417 CG LYS A 27 5.551 1.364 6.867 1.00 0.00 C ATOM 418 CD LYS A 27 5.741 1.977 8.244 1.00 0.00 C ATOM 419 CE LYS A 27 6.689 1.150 9.097 1.00 0.00 C ATOM 420 NZ LYS A 27 7.494 2.000 10.017 1.00 0.00 N ATOM 0 H LYS A 27 2.896 2.056 6.954 1.00 0.00 H new ATOM 0 HA LYS A 27 3.881 0.393 4.864 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.106 0.167 7.892 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.081 -0.718 6.736 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.509 1.001 6.494 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.207 2.129 6.171 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.132 2.989 8.142 1.00 0.00 H new ATOM 0 HD3 LYS A 27 4.776 2.057 8.744 1.00 0.00 H new ATOM 0 HE2 LYS A 27 6.117 0.427 9.678 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.357 0.582 8.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.127 1.398 10.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.060 2.673 9.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.858 2.523 10.652 1.00 0.00 H new ATOM 434 N CYS A 28 2.665 -1.767 4.967 1.00 0.00 N ATOM 435 CA CYS A 28 1.847 -2.973 4.920 1.00 0.00 C ATOM 436 C CYS A 28 2.432 -4.063 5.813 1.00 0.00 C ATOM 437 O CYS A 28 3.634 -4.103 6.078 1.00 0.00 O ATOM 438 CB CYS A 28 1.733 -3.482 3.482 1.00 0.00 C ATOM 439 SG CYS A 28 1.347 -2.195 2.272 1.00 0.00 S ATOM 0 H CYS A 28 3.344 -1.688 4.210 1.00 0.00 H new ATOM 0 HA CYS A 28 0.853 -2.721 5.289 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.672 -3.960 3.201 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.960 -4.249 3.440 1.00 0.00 H new ATOM 0 HG CYS A 28 1.274 -2.722 1.086 1.00 0.00 H new ATOM 445 N PRO A 29 1.565 -4.966 6.290 1.00 0.00 N ATOM 446 CA PRO A 29 1.973 -6.072 7.162 1.00 0.00 C ATOM 447 C PRO A 29 2.804 -7.116 6.423 1.00 0.00 C ATOM 448 O PRO A 29 2.369 -8.252 6.237 1.00 0.00 O ATOM 449 CB PRO A 29 0.641 -6.674 7.618 1.00 0.00 C ATOM 450 CG PRO A 29 -0.324 -6.316 6.542 1.00 0.00 C ATOM 451 CD PRO A 29 0.117 -4.979 6.016 1.00 0.00 C ATOM 0 HA PRO A 29 2.606 -5.733 7.982 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.716 -7.755 7.739 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.331 -6.266 8.580 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.322 -7.066 5.751 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.341 -6.266 6.931 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.092 -4.877 4.951 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -0.395 -4.160 6.521 1.00 0.00 H new ATOM 459 N LYS A 30 4.003 -6.723 6.006 1.00 0.00 N ATOM 460 CA LYS A 30 4.897 -7.624 5.289 1.00 0.00 C ATOM 461 C LYS A 30 6.340 -7.436 5.746 1.00 0.00 C ATOM 462 O LYS A 30 7.256 -7.358 4.927 1.00 0.00 O ATOM 463 CB LYS A 30 4.793 -7.386 3.781 1.00 0.00 C ATOM 464 CG LYS A 30 3.434 -7.738 3.202 1.00 0.00 C ATOM 465 CD LYS A 30 2.496 -6.542 3.214 1.00 0.00 C ATOM 466 CE LYS A 30 1.084 -6.937 2.809 1.00 0.00 C ATOM 467 NZ LYS A 30 0.562 -8.057 3.640 1.00 0.00 N ATOM 0 H LYS A 30 4.378 -5.786 6.153 1.00 0.00 H new ATOM 0 HA LYS A 30 4.595 -8.648 5.510 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.007 -6.338 3.571 1.00 0.00 H new ATOM 0 HB3 LYS A 30 5.558 -7.975 3.275 1.00 0.00 H new ATOM 0 HG2 LYS A 30 3.555 -8.097 2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.993 -8.553 3.776 1.00 0.00 H new ATOM 0 HD2 LYS A 30 2.480 -6.101 4.211 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.871 -5.778 2.533 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.424 -6.075 2.905 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.076 -7.229 1.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.452 -7.912 3.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.700 -8.956 3.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.073 -8.085 4.545 1.00 0.00 H new ATOM 481 N PHE A 31 6.536 -7.366 7.058 1.00 0.00 N ATOM 482 CA PHE A 31 7.868 -7.187 7.624 1.00 0.00 C ATOM 483 C PHE A 31 8.649 -8.498 7.601 1.00 0.00 C ATOM 484 O PHE A 31 8.496 -9.341 8.486 1.00 0.00 O ATOM 485 CB PHE A 31 7.771 -6.665 9.059 1.00 0.00 C ATOM 486 CG PHE A 31 6.812 -5.518 9.216 1.00 0.00 C ATOM 487 CD1 PHE A 31 7.204 -4.224 8.910 1.00 0.00 C ATOM 488 CD2 PHE A 31 5.520 -5.735 9.666 1.00 0.00 C ATOM 489 CE1 PHE A 31 6.323 -3.168 9.054 1.00 0.00 C ATOM 490 CE2 PHE A 31 4.636 -4.682 9.812 1.00 0.00 C ATOM 491 CZ PHE A 31 5.038 -3.398 9.504 1.00 0.00 C ATOM 0 H PHE A 31 5.789 -7.431 7.750 1.00 0.00 H new ATOM 0 HA PHE A 31 8.399 -6.456 7.014 1.00 0.00 H new ATOM 0 HB2 PHE A 31 7.461 -7.480 9.713 1.00 0.00 H new ATOM 0 HB3 PHE A 31 8.760 -6.349 9.390 1.00 0.00 H new ATOM 0 HD1 PHE A 31 8.207 -4.039 8.556 1.00 0.00 H new ATOM 0 HD2 PHE A 31 5.200 -6.738 9.906 1.00 0.00 H new ATOM 0 HE1 PHE A 31 6.640 -2.164 8.815 1.00 0.00 H new ATOM 0 HE2 PHE A 31 3.632 -4.864 10.167 1.00 0.00 H new ATOM 0 HZ PHE A 31 4.348 -2.574 9.615 1.00 0.00 H new ATOM 501 N ASP A 32 9.486 -8.663 6.583 1.00 0.00 N ATOM 502 CA ASP A 32 10.292 -9.870 6.443 1.00 0.00 C ATOM 503 C ASP A 32 9.406 -11.092 6.218 1.00 0.00 C ATOM 504 O ASP A 32 9.649 -12.159 6.780 1.00 0.00 O ATOM 505 CB ASP A 32 11.160 -10.076 7.686 1.00 0.00 C ATOM 506 CG ASP A 32 12.560 -10.547 7.342 1.00 0.00 C ATOM 507 OD1 ASP A 32 13.381 -9.707 6.921 1.00 0.00 O ATOM 508 OD2 ASP A 32 12.833 -11.757 7.495 1.00 0.00 O ATOM 0 H ASP A 32 9.624 -7.976 5.842 1.00 0.00 H new ATOM 0 HA ASP A 32 10.938 -9.747 5.574 1.00 0.00 H new ATOM 0 HB2 ASP A 32 11.221 -9.141 8.242 1.00 0.00 H new ATOM 0 HB3 ASP A 32 10.685 -10.806 8.341 1.00 0.00 H new ATOM 513 N ASN A 33 8.377 -10.927 5.393 1.00 0.00 N ATOM 514 CA ASN A 33 7.454 -12.016 5.096 1.00 0.00 C ATOM 515 C ASN A 33 7.154 -12.081 3.602 1.00 0.00 C ATOM 516 O ASN A 33 7.247 -13.142 2.984 1.00 0.00 O ATOM 517 CB ASN A 33 6.152 -11.837 5.881 1.00 0.00 C ATOM 518 CG ASN A 33 5.148 -12.937 5.592 1.00 0.00 C ATOM 519 OD1 ASN A 33 5.272 -14.054 6.094 1.00 0.00 O ATOM 520 ND2 ASN A 33 4.146 -12.623 4.780 1.00 0.00 N ATOM 0 H ASN A 33 8.162 -10.050 4.919 1.00 0.00 H new ATOM 0 HA ASN A 33 7.926 -12.952 5.396 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.373 -11.822 6.948 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.711 -10.872 5.633 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.439 -13.321 4.549 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.083 -11.684 4.387 1.00 0.00 H new ATOM 527 N LYS A 34 6.794 -10.940 3.026 1.00 0.00 N ATOM 528 CA LYS A 34 6.481 -10.865 1.603 1.00 0.00 C ATOM 529 C LYS A 34 6.170 -9.430 1.189 1.00 0.00 C ATOM 530 O LYS A 34 5.112 -9.151 0.624 1.00 0.00 O ATOM 531 CB LYS A 34 5.293 -11.771 1.273 1.00 0.00 C ATOM 532 CG LYS A 34 5.350 -12.361 -0.126 1.00 0.00 C ATOM 533 CD LYS A 34 5.153 -13.868 -0.105 1.00 0.00 C ATOM 534 CE LYS A 34 5.472 -14.491 -1.456 1.00 0.00 C ATOM 535 NZ LYS A 34 5.741 -15.951 -1.343 1.00 0.00 N ATOM 0 H LYS A 34 6.711 -10.053 3.523 1.00 0.00 H new ATOM 0 HA LYS A 34 7.354 -11.204 1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 34 5.253 -12.583 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.370 -11.201 1.381 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.581 -11.901 -0.747 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.311 -12.125 -0.582 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.792 -14.309 0.660 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.123 -14.098 0.169 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.637 -14.327 -2.138 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.340 -13.994 -1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.954 -16.339 -2.284 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.553 -16.107 -0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.904 -16.429 -0.953 1.00 0.00 H new ATOM 549 N LYS A 35 7.098 -8.523 1.472 1.00 0.00 N ATOM 550 CA LYS A 35 6.925 -7.117 1.127 1.00 0.00 C ATOM 551 C LYS A 35 7.236 -6.877 -0.347 1.00 0.00 C ATOM 552 O LYS A 35 7.703 -7.775 -1.048 1.00 0.00 O ATOM 553 CB LYS A 35 7.828 -6.241 1.998 1.00 0.00 C ATOM 554 CG LYS A 35 9.259 -6.743 2.088 1.00 0.00 C ATOM 555 CD LYS A 35 10.221 -5.623 2.446 1.00 0.00 C ATOM 556 CE LYS A 35 9.975 -5.105 3.855 1.00 0.00 C ATOM 557 NZ LYS A 35 10.939 -4.034 4.229 1.00 0.00 N ATOM 0 H LYS A 35 7.979 -8.737 1.940 1.00 0.00 H new ATOM 0 HA LYS A 35 5.884 -6.850 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.832 -5.227 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.407 -6.186 3.002 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.322 -7.532 2.838 1.00 0.00 H new ATOM 0 HG3 LYS A 35 9.551 -7.184 1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 35 11.247 -5.983 2.364 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.111 -4.806 1.733 1.00 0.00 H new ATOM 0 HE2 LYS A 35 8.958 -4.720 3.928 1.00 0.00 H new ATOM 0 HE3 LYS A 35 10.055 -5.929 4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 10.738 -3.708 5.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 11.908 -4.408 4.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 10.845 -3.236 3.568 1.00 0.00 H new ATOM 571 N CYS A 36 6.974 -5.659 -0.811 1.00 0.00 N ATOM 572 CA CYS A 36 7.226 -5.301 -2.203 1.00 0.00 C ATOM 573 C CYS A 36 8.659 -5.643 -2.601 1.00 0.00 C ATOM 574 O CYS A 36 9.561 -5.658 -1.763 1.00 0.00 O ATOM 575 CB CYS A 36 6.966 -3.810 -2.422 1.00 0.00 C ATOM 576 SG CYS A 36 6.957 -3.310 -4.160 1.00 0.00 S ATOM 0 H CYS A 36 6.588 -4.904 -0.244 1.00 0.00 H new ATOM 0 HA CYS A 36 6.546 -5.878 -2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 36 6.006 -3.550 -1.975 1.00 0.00 H new ATOM 0 HB3 CYS A 36 7.729 -3.238 -1.894 1.00 0.00 H new ATOM 0 HG CYS A 36 8.062 -2.684 -4.437 1.00 0.00 H new ATOM 582 N THR A 37 8.860 -5.919 -3.886 1.00 0.00 N ATOM 583 CA THR A 37 10.180 -6.264 -4.396 1.00 0.00 C ATOM 584 C THR A 37 10.438 -5.606 -5.746 1.00 0.00 C ATOM 585 O THR A 37 11.021 -6.215 -6.644 1.00 0.00 O ATOM 586 CB THR A 37 10.347 -7.788 -4.540 1.00 0.00 C ATOM 587 OG1 THR A 37 11.690 -8.100 -4.926 1.00 0.00 O ATOM 588 CG2 THR A 37 9.376 -8.343 -5.571 1.00 0.00 C ATOM 0 H THR A 37 8.124 -5.910 -4.592 1.00 0.00 H new ATOM 0 HA THR A 37 10.904 -5.894 -3.671 1.00 0.00 H new ATOM 0 HB THR A 37 10.131 -8.248 -3.576 1.00 0.00 H new ATOM 0 HG1 THR A 37 11.939 -7.563 -5.707 1.00 0.00 H new ATOM 0 HG21 THR A 37 9.512 -9.421 -5.656 1.00 0.00 H new ATOM 0 HG22 THR A 37 8.353 -8.130 -5.260 1.00 0.00 H new ATOM 0 HG23 THR A 37 9.566 -7.876 -6.538 1.00 0.00 H new ATOM 596 N LYS A 38 10.002 -4.359 -5.884 1.00 0.00 N ATOM 597 CA LYS A 38 10.186 -3.616 -7.125 1.00 0.00 C ATOM 598 C LYS A 38 9.607 -2.209 -7.008 1.00 0.00 C ATOM 599 O LYS A 38 8.965 -1.873 -6.013 1.00 0.00 O ATOM 600 CB LYS A 38 9.525 -4.357 -8.290 1.00 0.00 C ATOM 601 CG LYS A 38 10.484 -4.695 -9.418 1.00 0.00 C ATOM 602 CD LYS A 38 9.778 -4.711 -10.764 1.00 0.00 C ATOM 603 CE LYS A 38 10.640 -5.360 -11.837 1.00 0.00 C ATOM 604 NZ LYS A 38 10.279 -6.789 -12.049 1.00 0.00 N ATOM 0 H LYS A 38 9.518 -3.841 -5.151 1.00 0.00 H new ATOM 0 HA LYS A 38 11.256 -3.534 -7.315 1.00 0.00 H new ATOM 0 HB2 LYS A 38 9.077 -5.278 -7.917 1.00 0.00 H new ATOM 0 HB3 LYS A 38 8.714 -3.746 -8.685 1.00 0.00 H new ATOM 0 HG2 LYS A 38 11.294 -3.966 -9.439 1.00 0.00 H new ATOM 0 HG3 LYS A 38 10.937 -5.669 -9.232 1.00 0.00 H new ATOM 0 HD2 LYS A 38 8.836 -5.252 -10.676 1.00 0.00 H new ATOM 0 HD3 LYS A 38 9.533 -3.691 -11.060 1.00 0.00 H new ATOM 0 HE2 LYS A 38 10.527 -4.814 -12.774 1.00 0.00 H new ATOM 0 HE3 LYS A 38 11.690 -5.289 -11.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 10.889 -7.195 -12.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 10.411 -7.316 -11.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 9.285 -6.855 -12.346 1.00 0.00 H new ATOM 618 N ASP A 39 9.837 -1.394 -8.031 1.00 0.00 N ATOM 619 CA ASP A 39 9.335 -0.024 -8.045 1.00 0.00 C ATOM 620 C ASP A 39 7.886 0.019 -8.516 1.00 0.00 C ATOM 621 O ASP A 39 7.607 -0.093 -9.709 1.00 0.00 O ATOM 622 CB ASP A 39 10.204 0.851 -8.948 1.00 0.00 C ATOM 623 CG ASP A 39 11.634 0.351 -9.037 1.00 0.00 C ATOM 624 OD1 ASP A 39 12.450 0.732 -8.173 1.00 0.00 O ATOM 625 OD2 ASP A 39 11.934 -0.421 -9.972 1.00 0.00 O ATOM 0 H ASP A 39 10.368 -1.657 -8.861 1.00 0.00 H new ATOM 0 HA ASP A 39 9.379 0.363 -7.027 1.00 0.00 H new ATOM 0 HB2 ASP A 39 9.770 0.881 -9.947 1.00 0.00 H new ATOM 0 HB3 ASP A 39 10.202 1.873 -8.569 1.00 0.00 H new ATOM 630 N ASN A 40 6.966 0.181 -7.570 1.00 0.00 N ATOM 631 CA ASN A 40 5.544 0.238 -7.889 1.00 0.00 C ATOM 632 C ASN A 40 5.067 -1.084 -8.483 1.00 0.00 C ATOM 633 O ASN A 40 4.882 -1.202 -9.693 1.00 0.00 O ATOM 634 CB ASN A 40 5.263 1.380 -8.868 1.00 0.00 C ATOM 635 CG ASN A 40 6.129 2.596 -8.599 1.00 0.00 C ATOM 636 OD1 ASN A 40 6.692 3.187 -9.521 1.00 0.00 O ATOM 637 ND2 ASN A 40 6.238 2.976 -7.332 1.00 0.00 N ATOM 0 H ASN A 40 7.180 0.275 -6.577 1.00 0.00 H new ATOM 0 HA ASN A 40 4.997 0.420 -6.964 1.00 0.00 H new ATOM 0 HB2 ASN A 40 5.435 1.033 -9.887 1.00 0.00 H new ATOM 0 HB3 ASN A 40 4.213 1.663 -8.801 1.00 0.00 H new ATOM 0 HD21 ASN A 40 6.806 3.788 -7.090 1.00 0.00 H new ATOM 0 HD22 ASN A 40 5.754 2.456 -6.600 1.00 0.00 H new ATOM 644 N ASN A 41 4.868 -2.076 -7.620 1.00 0.00 N ATOM 645 CA ASN A 41 4.413 -3.391 -8.060 1.00 0.00 C ATOM 646 C ASN A 41 2.889 -3.443 -8.129 1.00 0.00 C ATOM 647 O ASN A 41 2.301 -3.326 -9.205 1.00 0.00 O ATOM 648 CB ASN A 41 4.929 -4.475 -7.111 1.00 0.00 C ATOM 649 CG ASN A 41 6.184 -5.147 -7.631 1.00 0.00 C ATOM 650 OD1 ASN A 41 6.694 -4.798 -8.696 1.00 0.00 O ATOM 651 ND2 ASN A 41 6.690 -6.119 -6.879 1.00 0.00 N ATOM 0 H ASN A 41 5.014 -1.995 -6.614 1.00 0.00 H new ATOM 0 HA ASN A 41 4.811 -3.572 -9.058 1.00 0.00 H new ATOM 0 HB2 ASN A 41 5.134 -4.033 -6.136 1.00 0.00 H new ATOM 0 HB3 ASN A 41 4.152 -5.225 -6.964 1.00 0.00 H new ATOM 0 HD21 ASN A 41 7.534 -6.608 -7.178 1.00 0.00 H new ATOM 0 HD22 ASN A 41 6.235 -6.376 -6.003 1.00 0.00 H new ATOM 658 N LYS A 42 2.255 -3.619 -6.975 1.00 0.00 N ATOM 659 CA LYS A 42 0.800 -3.685 -6.902 1.00 0.00 C ATOM 660 C LYS A 42 0.335 -3.870 -5.461 1.00 0.00 C ATOM 661 O LYS A 42 0.971 -4.578 -4.681 1.00 0.00 O ATOM 662 CB LYS A 42 0.278 -4.832 -7.769 1.00 0.00 C ATOM 663 CG LYS A 42 -1.196 -5.134 -7.556 1.00 0.00 C ATOM 664 CD LYS A 42 -1.801 -5.837 -8.759 1.00 0.00 C ATOM 665 CE LYS A 42 -2.675 -7.008 -8.339 1.00 0.00 C ATOM 666 NZ LYS A 42 -3.751 -7.282 -9.330 1.00 0.00 N ATOM 0 H LYS A 42 2.727 -3.719 -6.076 1.00 0.00 H new ATOM 0 HA LYS A 42 0.399 -2.743 -7.276 1.00 0.00 H new ATOM 0 HB2 LYS A 42 0.442 -4.587 -8.818 1.00 0.00 H new ATOM 0 HB3 LYS A 42 0.859 -5.730 -7.557 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -1.316 -5.758 -6.670 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -1.735 -4.206 -7.367 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -2.394 -5.128 -9.336 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -1.004 -6.192 -9.413 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -2.057 -7.898 -8.219 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.122 -6.797 -7.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.324 -8.087 -9.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -4.357 -6.442 -9.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -3.325 -7.508 -10.251 1.00 0.00 H new ATOM 680 N CYS A 43 -0.776 -3.228 -5.117 1.00 0.00 N ATOM 681 CA CYS A 43 -1.327 -3.323 -3.769 1.00 0.00 C ATOM 682 C CYS A 43 -2.730 -2.729 -3.712 1.00 0.00 C ATOM 683 O CYS A 43 -3.181 -2.082 -4.658 1.00 0.00 O ATOM 684 CB CYS A 43 -0.416 -2.605 -2.772 1.00 0.00 C ATOM 685 SG CYS A 43 -0.467 -0.801 -2.893 1.00 0.00 S ATOM 0 H CYS A 43 -1.313 -2.637 -5.752 1.00 0.00 H new ATOM 0 HA CYS A 43 -1.387 -4.378 -3.501 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -0.698 -2.899 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.610 -2.940 -2.927 1.00 0.00 H new ATOM 0 HG CYS A 43 0.181 -0.281 -1.893 1.00 0.00 H new ATOM 691 N THR A 44 -3.419 -2.955 -2.598 1.00 0.00 N ATOM 692 CA THR A 44 -4.772 -2.447 -2.419 1.00 0.00 C ATOM 693 C THR A 44 -5.017 -2.030 -0.972 1.00 0.00 C ATOM 694 O THR A 44 -4.254 -2.389 -0.076 1.00 0.00 O ATOM 695 CB THR A 44 -5.825 -3.495 -2.825 1.00 0.00 C ATOM 696 OG1 THR A 44 -5.179 -4.665 -3.338 1.00 0.00 O ATOM 697 CG2 THR A 44 -6.774 -2.932 -3.871 1.00 0.00 C ATOM 0 H THR A 44 -3.061 -3.488 -1.805 1.00 0.00 H new ATOM 0 HA THR A 44 -4.870 -1.576 -3.067 1.00 0.00 H new ATOM 0 HB THR A 44 -6.403 -3.759 -1.939 1.00 0.00 H new ATOM 0 HG1 THR A 44 -5.855 -5.327 -3.592 1.00 0.00 H new ATOM 0 HG21 THR A 44 -7.508 -3.691 -4.142 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.286 -2.059 -3.466 1.00 0.00 H new ATOM 0 HG23 THR A 44 -6.209 -2.642 -4.757 1.00 0.00 H new ATOM 705 N VAL A 45 -6.085 -1.271 -0.752 1.00 0.00 N ATOM 706 CA VAL A 45 -6.431 -0.808 0.586 1.00 0.00 C ATOM 707 C VAL A 45 -7.937 -0.627 0.733 1.00 0.00 C ATOM 708 O VAL A 45 -8.618 -0.210 -0.205 1.00 0.00 O ATOM 709 CB VAL A 45 -5.731 0.523 0.918 1.00 0.00 C ATOM 710 CG1 VAL A 45 -6.139 1.012 2.298 1.00 0.00 C ATOM 711 CG2 VAL A 45 -4.220 0.368 0.824 1.00 0.00 C ATOM 0 H VAL A 45 -6.726 -0.964 -1.483 1.00 0.00 H new ATOM 0 HA VAL A 45 -6.090 -1.573 1.283 1.00 0.00 H new ATOM 0 HB VAL A 45 -6.044 1.269 0.188 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -5.634 1.953 2.514 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -7.218 1.164 2.326 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -5.858 0.270 3.045 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -3.741 1.318 1.062 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.888 -0.393 1.530 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -3.947 0.067 -0.188 1.00 0.00 H new ATOM 721 N ASP A 46 -8.454 -0.943 1.915 1.00 0.00 N ATOM 722 CA ASP A 46 -9.881 -0.815 2.187 1.00 0.00 C ATOM 723 C ASP A 46 -10.126 0.101 3.383 1.00 0.00 C ATOM 724 O ASP A 46 -9.220 0.364 4.174 1.00 0.00 O ATOM 725 CB ASP A 46 -10.498 -2.190 2.447 1.00 0.00 C ATOM 726 CG ASP A 46 -11.059 -2.819 1.186 1.00 0.00 C ATOM 727 OD1 ASP A 46 -10.518 -2.546 0.094 1.00 0.00 O ATOM 728 OD2 ASP A 46 -12.039 -3.586 1.292 1.00 0.00 O ATOM 0 H ASP A 46 -7.905 -1.290 2.702 1.00 0.00 H new ATOM 0 HA ASP A 46 -10.355 -0.373 1.310 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -9.742 -2.850 2.874 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -11.293 -2.095 3.187 1.00 0.00 H new ATOM 733 N THR A 47 -11.358 0.585 3.508 1.00 0.00 N ATOM 734 CA THR A 47 -11.723 1.472 4.605 1.00 0.00 C ATOM 735 C THR A 47 -12.613 0.760 5.615 1.00 0.00 C ATOM 736 O THR A 47 -12.765 1.212 6.751 1.00 0.00 O ATOM 737 CB THR A 47 -12.450 2.730 4.092 1.00 0.00 C ATOM 738 OG1 THR A 47 -13.074 2.456 2.833 1.00 0.00 O ATOM 739 CG2 THR A 47 -11.479 3.891 3.939 1.00 0.00 C ATOM 0 H THR A 47 -12.120 0.377 2.862 1.00 0.00 H new ATOM 0 HA THR A 47 -10.795 1.771 5.092 1.00 0.00 H new ATOM 0 HB THR A 47 -13.211 3.006 4.822 1.00 0.00 H new ATOM 0 HG1 THR A 47 -13.535 3.260 2.515 1.00 0.00 H new ATOM 0 HG21 THR A 47 -12.015 4.768 3.576 1.00 0.00 H new ATOM 0 HG22 THR A 47 -11.026 4.116 4.905 1.00 0.00 H new ATOM 0 HG23 THR A 47 -10.699 3.622 3.227 1.00 0.00 H new ATOM 747 N TYR A 48 -13.202 -0.354 5.196 1.00 0.00 N ATOM 748 CA TYR A 48 -14.081 -1.128 6.065 1.00 0.00 C ATOM 749 C TYR A 48 -13.402 -1.429 7.397 1.00 0.00 C ATOM 750 O TYR A 48 -13.956 -1.160 8.463 1.00 0.00 O ATOM 751 CB TYR A 48 -14.487 -2.434 5.380 1.00 0.00 C ATOM 752 CG TYR A 48 -15.114 -3.440 6.320 1.00 0.00 C ATOM 753 CD1 TYR A 48 -16.026 -3.041 7.288 1.00 0.00 C ATOM 754 CD2 TYR A 48 -14.795 -4.790 6.236 1.00 0.00 C ATOM 755 CE1 TYR A 48 -16.601 -3.956 8.149 1.00 0.00 C ATOM 756 CE2 TYR A 48 -15.366 -5.713 7.092 1.00 0.00 C ATOM 757 CZ TYR A 48 -16.268 -5.291 8.047 1.00 0.00 C ATOM 758 OH TYR A 48 -16.839 -6.205 8.901 1.00 0.00 O ATOM 0 H TYR A 48 -13.087 -0.742 4.260 1.00 0.00 H new ATOM 0 HA TYR A 48 -14.974 -0.534 6.259 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -15.191 -2.211 4.578 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -13.607 -2.881 4.917 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -16.291 -1.997 7.369 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -14.089 -5.123 5.490 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -17.307 -3.628 8.898 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -15.108 -6.759 7.014 1.00 0.00 H new ATOM 0 HH TYR A 48 -16.499 -7.101 8.696 1.00 0.00 H new ATOM 768 N ASN A 49 -12.199 -1.987 7.328 1.00 0.00 N ATOM 769 CA ASN A 49 -11.442 -2.324 8.529 1.00 0.00 C ATOM 770 C ASN A 49 -9.942 -2.274 8.259 1.00 0.00 C ATOM 771 O ASN A 49 -9.184 -3.110 8.749 1.00 0.00 O ATOM 772 CB ASN A 49 -11.835 -3.716 9.030 1.00 0.00 C ATOM 773 CG ASN A 49 -11.376 -3.969 10.452 1.00 0.00 C ATOM 774 OD1 ASN A 49 -11.665 -3.188 11.358 1.00 0.00 O ATOM 775 ND2 ASN A 49 -10.655 -5.066 10.656 1.00 0.00 N ATOM 0 H ASN A 49 -11.726 -2.216 6.454 1.00 0.00 H new ATOM 0 HA ASN A 49 -11.679 -1.587 9.297 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -12.918 -3.826 8.976 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -11.404 -4.471 8.372 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -10.318 -5.288 11.593 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -10.438 -5.686 9.876 1.00 0.00 H new ATOM 782 N ASN A 50 -9.520 -1.286 7.477 1.00 0.00 N ATOM 783 CA ASN A 50 -8.109 -1.126 7.141 1.00 0.00 C ATOM 784 C ASN A 50 -7.521 -2.435 6.626 1.00 0.00 C ATOM 785 O ASN A 50 -6.740 -3.091 7.317 1.00 0.00 O ATOM 786 CB ASN A 50 -7.324 -0.647 8.364 1.00 0.00 C ATOM 787 CG ASN A 50 -6.080 0.131 7.983 1.00 0.00 C ATOM 788 OD1 ASN A 50 -4.963 -0.252 8.332 1.00 0.00 O ATOM 789 ND2 ASN A 50 -6.266 1.232 7.263 1.00 0.00 N ATOM 0 H ASN A 50 -10.134 -0.584 7.064 1.00 0.00 H new ATOM 0 HA ASN A 50 -8.031 -0.378 6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -7.966 -0.020 8.982 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -7.040 -1.507 8.970 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -5.466 1.796 6.978 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -7.209 1.513 6.995 1.00 0.00 H new ATOM 796 N ALA A 51 -7.898 -2.810 5.408 1.00 0.00 N ATOM 797 CA ALA A 51 -7.407 -4.039 4.798 1.00 0.00 C ATOM 798 C ALA A 51 -6.452 -3.737 3.649 1.00 0.00 C ATOM 799 O ALA A 51 -6.877 -3.342 2.563 1.00 0.00 O ATOM 800 CB ALA A 51 -8.570 -4.890 4.313 1.00 0.00 C ATOM 0 H ALA A 51 -8.543 -2.279 4.823 1.00 0.00 H new ATOM 0 HA ALA A 51 -6.857 -4.597 5.556 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -8.187 -5.805 3.860 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -9.212 -5.144 5.157 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -9.146 -4.332 3.574 1.00 0.00 H new ATOM 806 N VAL A 52 -5.159 -3.927 3.892 1.00 0.00 N ATOM 807 CA VAL A 52 -4.145 -3.676 2.877 1.00 0.00 C ATOM 808 C VAL A 52 -3.586 -4.981 2.324 1.00 0.00 C ATOM 809 O VAL A 52 -3.540 -5.995 3.022 1.00 0.00 O ATOM 810 CB VAL A 52 -2.985 -2.831 3.438 1.00 0.00 C ATOM 811 CG1 VAL A 52 -2.042 -2.409 2.322 1.00 0.00 C ATOM 812 CG2 VAL A 52 -3.521 -1.618 4.181 1.00 0.00 C ATOM 0 H VAL A 52 -4.790 -4.254 4.785 1.00 0.00 H new ATOM 0 HA VAL A 52 -4.632 -3.123 2.074 1.00 0.00 H new ATOM 0 HB VAL A 52 -2.422 -3.442 4.144 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -1.230 -1.813 2.738 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -1.631 -3.295 1.838 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -2.588 -1.816 1.589 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -2.688 -1.033 4.571 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -4.109 -1.004 3.499 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -4.151 -1.947 5.007 1.00 0.00 H new ATOM 822 N ASP A 53 -3.162 -4.951 1.065 1.00 0.00 N ATOM 823 CA ASP A 53 -2.605 -6.133 0.417 1.00 0.00 C ATOM 824 C ASP A 53 -1.327 -5.785 -0.340 1.00 0.00 C ATOM 825 O ASP A 53 -0.864 -4.644 -0.306 1.00 0.00 O ATOM 826 CB ASP A 53 -3.628 -6.746 -0.541 1.00 0.00 C ATOM 827 CG ASP A 53 -4.698 -7.537 0.186 1.00 0.00 C ATOM 828 OD1 ASP A 53 -4.404 -8.667 0.630 1.00 0.00 O ATOM 829 OD2 ASP A 53 -5.830 -7.025 0.312 1.00 0.00 O ATOM 0 H ASP A 53 -3.193 -4.121 0.473 1.00 0.00 H new ATOM 0 HA ASP A 53 -2.362 -6.861 1.191 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.098 -5.953 -1.122 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.115 -7.398 -1.248 1.00 0.00 H new ATOM 834 N CYS A 54 -0.761 -6.774 -1.023 1.00 0.00 N ATOM 835 CA CYS A 54 0.465 -6.574 -1.787 1.00 0.00 C ATOM 836 C CYS A 54 0.503 -7.490 -3.005 1.00 0.00 C ATOM 837 O CYS A 54 -0.272 -8.443 -3.102 1.00 0.00 O ATOM 838 CB CYS A 54 1.688 -6.829 -0.904 1.00 0.00 C ATOM 839 SG CYS A 54 1.974 -8.573 -0.525 1.00 0.00 S ATOM 0 H CYS A 54 -1.132 -7.723 -1.063 1.00 0.00 H new ATOM 0 HA CYS A 54 0.484 -5.540 -2.132 1.00 0.00 H new ATOM 0 HB2 CYS A 54 2.571 -6.427 -1.400 1.00 0.00 H new ATOM 0 HB3 CYS A 54 1.569 -6.280 0.030 1.00 0.00 H new ATOM 0 HG CYS A 54 3.190 -8.729 -0.093 1.00 0.00 H new ATOM 845 N ASP A 55 1.406 -7.195 -3.934 1.00 0.00 N ATOM 846 CA ASP A 55 1.544 -7.992 -5.147 1.00 0.00 C ATOM 847 C ASP A 55 2.126 -9.366 -4.831 1.00 0.00 C ATOM 848 O ASP A 55 3.304 -9.624 -5.079 1.00 0.00 O ATOM 849 CB ASP A 55 2.433 -7.268 -6.159 1.00 0.00 C ATOM 850 CG ASP A 55 2.248 -7.791 -7.570 1.00 0.00 C ATOM 851 OD1 ASP A 55 1.109 -8.167 -7.919 1.00 0.00 O ATOM 852 OD2 ASP A 55 3.242 -7.823 -8.326 1.00 0.00 O ATOM 0 H ASP A 55 2.053 -6.409 -3.870 1.00 0.00 H new ATOM 0 HA ASP A 55 0.552 -8.128 -5.578 1.00 0.00 H new ATOM 0 HB2 ASP A 55 2.209 -6.201 -6.138 1.00 0.00 H new ATOM 0 HB3 ASP A 55 3.477 -7.380 -5.867 1.00 0.00 H new