USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 346 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 23 ASN :FLIP amide:sc= 0.357 F(o=-0.065,f=0.84) USER MOD Set 1.2: A 25 THR OG1 : rot 80:sc= 0.481 USER MOD Set 2.1: A 12 ASN : amide:sc= -0.416 X(o=0.095,f=0.039) USER MOD Set 2.2: A 17 THR OG1 : rot -62:sc= 0.512 USER MOD Set 3.1: A 9 LYS NZ :NH3+ 140:sc= 1.03 (180deg=0.058) USER MOD Set 3.2: A 14 SER OG : rot 180:sc= 0.881 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.00515 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0376 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.124 X(o=-0.12,f=-0.0037) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= 1.23 (180deg=0.943) USER MOD Single : A 32 THR OG1 : rot 99:sc= 0.18 USER MOD Single : A 34 ASN : amide:sc= 0.692 K(o=0.69,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -170:sc= -0.171 (180deg=-0.988) USER MOD Single : A 44 HIS : no HE2:sc= -0.568 K(o=-0.57,f=-2) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 5.191 23.877 -2.387 1.00 0.00 N ATOM 45 CA ILE A 4 6.532 24.110 -2.921 1.00 0.00 C ATOM 46 C ILE A 4 6.761 23.239 -4.144 1.00 0.00 C ATOM 47 O ILE A 4 7.391 23.662 -5.100 1.00 0.00 O ATOM 48 CB ILE A 4 7.597 23.814 -1.839 1.00 0.00 C ATOM 49 CG1 ILE A 4 8.987 24.214 -2.359 1.00 0.00 C ATOM 50 CG2 ILE A 4 7.602 22.322 -1.476 1.00 0.00 C ATOM 51 CD1 ILE A 4 9.980 24.283 -1.197 1.00 0.00 C ATOM 0 HA ILE A 4 6.620 25.156 -3.215 1.00 0.00 H new ATOM 0 HB ILE A 4 7.353 24.392 -0.948 1.00 0.00 H new ATOM 0 HG12 ILE A 4 9.330 23.490 -3.099 1.00 0.00 H new ATOM 0 HG13 ILE A 4 8.933 25.181 -2.860 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.358 22.136 -0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.622 22.038 -1.093 1.00 0.00 H new ATOM 0 HG23 ILE A 4 7.829 21.732 -2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 4 10.962 24.567 -1.574 1.00 0.00 H new ATOM 0 HD12 ILE A 4 9.641 25.024 -0.473 1.00 0.00 H new ATOM 0 HD13 ILE A 4 10.045 23.307 -0.715 1.00 0.00 H new ATOM 63 N LYS A 5 6.248 22.021 -4.096 1.00 0.00 N ATOM 64 CA LYS A 5 6.417 21.061 -5.157 1.00 0.00 C ATOM 65 C LYS A 5 5.822 21.598 -6.457 1.00 0.00 C ATOM 66 O LYS A 5 6.539 21.817 -7.432 1.00 0.00 O ATOM 67 CB LYS A 5 5.722 19.765 -4.730 1.00 0.00 C ATOM 68 CG LYS A 5 6.351 19.228 -3.429 1.00 0.00 C ATOM 69 CD LYS A 5 7.710 18.585 -3.725 1.00 0.00 C ATOM 70 CE LYS A 5 8.293 17.999 -2.437 1.00 0.00 C ATOM 71 NZ LYS A 5 9.608 17.380 -2.683 1.00 0.00 N ATOM 0 H LYS A 5 5.699 21.674 -3.309 1.00 0.00 H new ATOM 0 HA LYS A 5 7.475 20.872 -5.338 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.658 19.947 -4.580 1.00 0.00 H new ATOM 0 HB3 LYS A 5 5.810 19.019 -5.520 1.00 0.00 H new ATOM 0 HG2 LYS A 5 6.473 20.041 -2.713 1.00 0.00 H new ATOM 0 HG3 LYS A 5 5.686 18.496 -2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.597 17.801 -4.474 1.00 0.00 H new ATOM 0 HD3 LYS A 5 8.392 19.327 -4.140 1.00 0.00 H new ATOM 0 HE2 LYS A 5 8.392 18.785 -1.688 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.608 17.255 -2.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 9.980 16.991 -1.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 9.507 16.615 -3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 10.266 18.097 -3.049 1.00 0.00 H new ATOM 85 N ASP A 6 4.511 21.798 -6.461 1.00 0.00 N ATOM 86 CA ASP A 6 3.785 22.269 -7.632 1.00 0.00 C ATOM 87 C ASP A 6 4.273 23.655 -8.072 1.00 0.00 C ATOM 88 O ASP A 6 4.607 23.854 -9.240 1.00 0.00 O ATOM 89 CB ASP A 6 2.288 22.314 -7.300 1.00 0.00 C ATOM 90 CG ASP A 6 1.821 21.003 -6.674 1.00 0.00 C ATOM 91 OD1 ASP A 6 2.118 20.814 -5.471 1.00 0.00 O ATOM 92 OD2 ASP A 6 1.179 20.220 -7.406 1.00 0.00 O ATOM 0 H ASP A 6 3.918 21.637 -5.647 1.00 0.00 H new ATOM 0 HA ASP A 6 3.964 21.582 -8.459 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.090 23.138 -6.615 1.00 0.00 H new ATOM 0 HB3 ASP A 6 1.717 22.510 -8.208 1.00 0.00 H new ATOM 97 N VAL A 7 4.294 24.613 -7.138 1.00 0.00 N ATOM 98 CA VAL A 7 4.666 25.990 -7.440 1.00 0.00 C ATOM 99 C VAL A 7 6.084 26.070 -8.007 1.00 0.00 C ATOM 100 O VAL A 7 6.314 26.811 -8.953 1.00 0.00 O ATOM 101 CB VAL A 7 4.530 26.853 -6.178 1.00 0.00 C ATOM 102 CG1 VAL A 7 5.039 28.271 -6.464 1.00 0.00 C ATOM 103 CG2 VAL A 7 3.058 26.928 -5.759 1.00 0.00 C ATOM 0 H VAL A 7 4.055 24.452 -6.160 1.00 0.00 H new ATOM 0 HA VAL A 7 3.989 26.373 -8.204 1.00 0.00 H new ATOM 0 HB VAL A 7 5.118 26.405 -5.377 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.941 28.881 -5.566 1.00 0.00 H new ATOM 0 HG12 VAL A 7 6.087 28.228 -6.761 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.451 28.713 -7.269 1.00 0.00 H new ATOM 0 HG21 VAL A 7 2.966 27.541 -4.863 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.473 27.372 -6.564 1.00 0.00 H new ATOM 0 HG23 VAL A 7 2.687 25.924 -5.551 1.00 0.00 H new ATOM 113 N ALA A 8 7.036 25.321 -7.431 1.00 0.00 N ATOM 114 CA ALA A 8 8.419 25.353 -7.899 1.00 0.00 C ATOM 115 C ALA A 8 8.476 25.043 -9.390 1.00 0.00 C ATOM 116 O ALA A 8 9.047 25.808 -10.160 1.00 0.00 O ATOM 117 CB ALA A 8 9.258 24.338 -7.123 1.00 0.00 C ATOM 0 H ALA A 8 6.870 24.691 -6.646 1.00 0.00 H new ATOM 0 HA ALA A 8 8.824 26.351 -7.730 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.288 24.369 -7.479 1.00 0.00 H new ATOM 0 HB2 ALA A 8 9.234 24.582 -6.061 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.852 23.338 -7.275 1.00 0.00 H new ATOM 123 N LYS A 9 7.884 23.914 -9.791 1.00 0.00 N ATOM 124 CA LYS A 9 7.894 23.487 -11.179 1.00 0.00 C ATOM 125 C LYS A 9 7.205 24.534 -12.053 1.00 0.00 C ATOM 126 O LYS A 9 7.733 24.922 -13.092 1.00 0.00 O ATOM 127 CB LYS A 9 7.170 22.130 -11.318 1.00 0.00 C ATOM 128 CG LYS A 9 7.777 21.064 -10.382 1.00 0.00 C ATOM 129 CD LYS A 9 9.114 20.568 -10.930 1.00 0.00 C ATOM 130 CE LYS A 9 8.892 19.494 -11.996 1.00 0.00 C ATOM 131 NZ LYS A 9 10.090 19.353 -12.844 1.00 0.00 N ATOM 0 H LYS A 9 7.390 23.280 -9.163 1.00 0.00 H new ATOM 0 HA LYS A 9 8.928 23.375 -11.507 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.112 22.256 -11.089 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.234 21.787 -12.351 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.919 21.484 -9.386 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.087 20.227 -10.279 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.671 21.402 -11.357 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.719 20.163 -10.118 1.00 0.00 H new ATOM 0 HE2 LYS A 9 8.663 18.541 -11.519 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.032 19.757 -12.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 10.254 18.347 -13.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.946 19.868 -13.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.915 19.745 -12.347 1.00 0.00 H new ATOM 145 N ARG A 10 6.021 24.982 -11.624 1.00 0.00 N ATOM 146 CA ARG A 10 5.245 25.962 -12.370 1.00 0.00 C ATOM 147 C ARG A 10 6.041 27.258 -12.548 1.00 0.00 C ATOM 148 O ARG A 10 5.951 27.898 -13.594 1.00 0.00 O ATOM 149 CB ARG A 10 3.931 26.221 -11.620 1.00 0.00 C ATOM 150 CG ARG A 10 3.001 27.102 -12.463 1.00 0.00 C ATOM 151 CD ARG A 10 3.027 28.544 -11.939 1.00 0.00 C ATOM 152 NE ARG A 10 2.148 29.409 -12.738 1.00 0.00 N ATOM 153 CZ ARG A 10 0.810 29.442 -12.592 1.00 0.00 C ATOM 154 NH1 ARG A 10 0.206 28.654 -11.690 1.00 0.00 N ATOM 155 NH2 ARG A 10 0.077 30.265 -13.354 1.00 0.00 N ATOM 0 H ARG A 10 5.581 24.675 -10.756 1.00 0.00 H new ATOM 0 HA ARG A 10 5.024 25.577 -13.366 1.00 0.00 H new ATOM 0 HB2 ARG A 10 3.440 25.274 -11.395 1.00 0.00 H new ATOM 0 HB3 ARG A 10 4.138 26.707 -10.667 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.313 27.080 -13.507 1.00 0.00 H new ATOM 0 HG3 ARG A 10 1.984 26.711 -12.426 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.711 28.562 -10.896 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.047 28.928 -11.969 1.00 0.00 H new ATOM 0 HE ARG A 10 2.573 30.016 -13.439 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.761 28.025 -11.110 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -0.808 28.684 -11.584 1.00 0.00 H new ATOM 0 HH21 ARG A 10 0.533 30.864 -14.042 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.937 30.292 -13.246 1.00 0.00 H new ATOM 169 N ALA A 11 6.811 27.646 -11.525 1.00 0.00 N ATOM 170 CA ALA A 11 7.587 28.875 -11.565 1.00 0.00 C ATOM 171 C ALA A 11 8.795 28.720 -12.489 1.00 0.00 C ATOM 172 O ALA A 11 9.046 29.593 -13.318 1.00 0.00 O ATOM 173 CB ALA A 11 8.034 29.247 -10.145 1.00 0.00 C ATOM 0 H ALA A 11 6.909 27.118 -10.658 1.00 0.00 H new ATOM 0 HA ALA A 11 6.964 29.676 -11.962 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.616 30.168 -10.176 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.157 29.393 -9.514 1.00 0.00 H new ATOM 0 HB3 ALA A 11 8.647 28.445 -9.735 1.00 0.00 H new ATOM 179 N ASN A 12 9.556 27.618 -12.343 1.00 0.00 N ATOM 180 CA ASN A 12 10.751 27.405 -13.135 1.00 0.00 C ATOM 181 C ASN A 12 11.284 25.993 -12.915 1.00 0.00 C ATOM 182 O ASN A 12 11.288 25.511 -11.790 1.00 0.00 O ATOM 183 CB ASN A 12 11.814 28.417 -12.707 1.00 0.00 C ATOM 184 CG ASN A 12 12.871 28.615 -13.793 1.00 0.00 C ATOM 185 OD1 ASN A 12 12.547 28.675 -14.976 1.00 0.00 O ATOM 186 ND2 ASN A 12 14.137 28.718 -13.388 1.00 0.00 N ATOM 0 H ASN A 12 9.352 26.870 -11.680 1.00 0.00 H new ATOM 0 HA ASN A 12 10.511 27.532 -14.191 1.00 0.00 H new ATOM 0 HB2 ASN A 12 11.339 29.372 -12.482 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.293 28.076 -11.789 1.00 0.00 H new ATOM 0 HD21 ASN A 12 14.882 28.852 -14.072 1.00 0.00 H new ATOM 0 HD22 ASN A 12 14.361 28.662 -12.394 1.00 0.00 H new ATOM 193 N VAL A 13 11.742 25.366 -14.013 1.00 0.00 N ATOM 194 CA VAL A 13 12.348 24.018 -14.033 1.00 0.00 C ATOM 195 C VAL A 13 11.920 23.155 -12.837 1.00 0.00 C ATOM 196 O VAL A 13 10.958 22.399 -12.951 1.00 0.00 O ATOM 197 CB VAL A 13 13.891 24.122 -14.116 1.00 0.00 C ATOM 198 CG1 VAL A 13 14.320 24.128 -15.586 1.00 0.00 C ATOM 199 CG2 VAL A 13 14.394 25.401 -13.444 1.00 0.00 C ATOM 0 H VAL A 13 11.701 25.793 -14.938 1.00 0.00 H new ATOM 0 HA VAL A 13 11.976 23.514 -14.925 1.00 0.00 H new ATOM 0 HB VAL A 13 14.321 23.265 -13.598 1.00 0.00 H new ATOM 0 HG11 VAL A 13 15.406 24.201 -15.648 1.00 0.00 H new ATOM 0 HG12 VAL A 13 13.991 23.206 -16.065 1.00 0.00 H new ATOM 0 HG13 VAL A 13 13.869 24.981 -16.093 1.00 0.00 H new ATOM 0 HG21 VAL A 13 15.481 25.447 -13.517 1.00 0.00 H new ATOM 0 HG22 VAL A 13 13.959 26.268 -13.941 1.00 0.00 H new ATOM 0 HG23 VAL A 13 14.101 25.400 -12.394 1.00 0.00 H new ATOM 209 N SER A 14 12.642 23.253 -11.703 1.00 0.00 N ATOM 210 CA SER A 14 12.340 22.473 -10.508 1.00 0.00 C ATOM 211 C SER A 14 12.781 23.238 -9.255 1.00 0.00 C ATOM 212 O SER A 14 13.167 24.408 -9.338 1.00 0.00 O ATOM 213 CB SER A 14 13.044 21.109 -10.603 1.00 0.00 C ATOM 214 OG SER A 14 12.515 20.374 -11.690 1.00 0.00 O ATOM 0 H SER A 14 13.444 23.874 -11.600 1.00 0.00 H new ATOM 0 HA SER A 14 11.265 22.307 -10.436 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.117 21.251 -10.735 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.908 20.553 -9.675 1.00 0.00 H new ATOM 0 HG SER A 14 12.967 19.506 -11.749 1.00 0.00 H new ATOM 220 N THR A 15 12.714 22.567 -8.091 1.00 0.00 N ATOM 221 CA THR A 15 13.078 23.157 -6.803 1.00 0.00 C ATOM 222 C THR A 15 14.506 23.720 -6.825 1.00 0.00 C ATOM 223 O THR A 15 14.870 24.512 -5.956 1.00 0.00 O ATOM 224 CB THR A 15 12.931 22.091 -5.712 1.00 0.00 C ATOM 225 OG1 THR A 15 13.579 20.901 -6.118 1.00 0.00 O ATOM 226 CG2 THR A 15 11.447 21.802 -5.471 1.00 0.00 C ATOM 0 H THR A 15 12.404 21.598 -8.024 1.00 0.00 H new ATOM 0 HA THR A 15 12.410 23.993 -6.594 1.00 0.00 H new ATOM 0 HB THR A 15 13.385 22.457 -4.791 1.00 0.00 H new ATOM 0 HG1 THR A 15 13.485 20.222 -5.418 1.00 0.00 H new ATOM 0 HG21 THR A 15 11.345 21.044 -4.695 1.00 0.00 H new ATOM 0 HG22 THR A 15 10.945 22.716 -5.153 1.00 0.00 H new ATOM 0 HG23 THR A 15 10.992 21.440 -6.393 1.00 0.00 H new ATOM 234 N THR A 16 15.309 23.324 -7.818 1.00 0.00 N ATOM 235 CA THR A 16 16.659 23.840 -7.972 1.00 0.00 C ATOM 236 C THR A 16 16.623 25.374 -7.972 1.00 0.00 C ATOM 237 O THR A 16 17.489 26.015 -7.381 1.00 0.00 O ATOM 238 CB THR A 16 17.252 23.304 -9.282 1.00 0.00 C ATOM 239 OG1 THR A 16 16.930 21.936 -9.419 1.00 0.00 O ATOM 240 CG2 THR A 16 18.772 23.471 -9.269 1.00 0.00 C ATOM 0 H THR A 16 15.038 22.643 -8.528 1.00 0.00 H new ATOM 0 HA THR A 16 17.286 23.512 -7.143 1.00 0.00 H new ATOM 0 HB THR A 16 16.836 23.863 -10.120 1.00 0.00 H new ATOM 0 HG1 THR A 16 17.307 21.593 -10.256 1.00 0.00 H new ATOM 0 HG21 THR A 16 19.188 23.089 -10.201 1.00 0.00 H new ATOM 0 HG22 THR A 16 19.021 24.527 -9.166 1.00 0.00 H new ATOM 0 HG23 THR A 16 19.192 22.916 -8.430 1.00 0.00 H new ATOM 248 N THR A 17 15.611 25.957 -8.633 1.00 0.00 N ATOM 249 CA THR A 17 15.457 27.405 -8.688 1.00 0.00 C ATOM 250 C THR A 17 15.061 27.940 -7.312 1.00 0.00 C ATOM 251 O THR A 17 15.550 28.987 -6.900 1.00 0.00 O ATOM 252 CB THR A 17 14.406 27.769 -9.742 1.00 0.00 C ATOM 253 OG1 THR A 17 14.859 27.352 -11.010 1.00 0.00 O ATOM 254 CG2 THR A 17 14.192 29.285 -9.763 1.00 0.00 C ATOM 0 H THR A 17 14.890 25.440 -9.135 1.00 0.00 H new ATOM 0 HA THR A 17 16.405 27.864 -8.970 1.00 0.00 H new ATOM 0 HB THR A 17 13.466 27.274 -9.498 1.00 0.00 H new ATOM 0 HG1 THR A 17 15.687 27.826 -11.234 1.00 0.00 H new ATOM 0 HG21 THR A 17 13.444 29.536 -10.515 1.00 0.00 H new ATOM 0 HG22 THR A 17 13.849 29.618 -8.783 1.00 0.00 H new ATOM 0 HG23 THR A 17 15.131 29.782 -10.006 1.00 0.00 H new ATOM 262 N VAL A 18 14.178 27.228 -6.601 1.00 0.00 N ATOM 263 CA VAL A 18 13.740 27.653 -5.278 1.00 0.00 C ATOM 264 C VAL A 18 14.950 27.751 -4.346 1.00 0.00 C ATOM 265 O VAL A 18 15.026 28.660 -3.521 1.00 0.00 O ATOM 266 CB VAL A 18 12.695 26.674 -4.730 1.00 0.00 C ATOM 267 CG1 VAL A 18 12.286 27.093 -3.314 1.00 0.00 C ATOM 268 CG2 VAL A 18 11.459 26.689 -5.632 1.00 0.00 C ATOM 0 H VAL A 18 13.757 26.357 -6.924 1.00 0.00 H new ATOM 0 HA VAL A 18 13.275 28.637 -5.344 1.00 0.00 H new ATOM 0 HB VAL A 18 13.122 25.672 -4.705 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.543 26.395 -2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 18 13.162 27.086 -2.665 1.00 0.00 H new ATOM 0 HG13 VAL A 18 11.861 28.097 -3.340 1.00 0.00 H new ATOM 0 HG21 VAL A 18 10.716 25.993 -5.243 1.00 0.00 H new ATOM 0 HG22 VAL A 18 11.038 27.694 -5.655 1.00 0.00 H new ATOM 0 HG23 VAL A 18 11.742 26.391 -6.642 1.00 0.00 H new ATOM 278 N SER A 19 15.902 26.818 -4.488 1.00 0.00 N ATOM 279 CA SER A 19 17.109 26.814 -3.674 1.00 0.00 C ATOM 280 C SER A 19 17.837 28.153 -3.808 1.00 0.00 C ATOM 281 O SER A 19 18.367 28.671 -2.825 1.00 0.00 O ATOM 282 CB SER A 19 18.022 25.667 -4.107 1.00 0.00 C ATOM 283 OG SER A 19 17.291 24.455 -4.125 1.00 0.00 O ATOM 0 H SER A 19 15.852 26.056 -5.164 1.00 0.00 H new ATOM 0 HA SER A 19 16.835 26.671 -2.629 1.00 0.00 H new ATOM 0 HB2 SER A 19 18.432 25.870 -5.096 1.00 0.00 H new ATOM 0 HB3 SER A 19 18.866 25.583 -3.423 1.00 0.00 H new ATOM 0 HG SER A 19 17.879 23.723 -4.405 1.00 0.00 H new ATOM 289 N HIS A 20 17.863 28.715 -5.027 1.00 0.00 N ATOM 290 CA HIS A 20 18.527 29.987 -5.268 1.00 0.00 C ATOM 291 C HIS A 20 17.855 31.093 -4.458 1.00 0.00 C ATOM 292 O HIS A 20 18.509 32.057 -4.085 1.00 0.00 O ATOM 293 CB HIS A 20 18.485 30.344 -6.760 1.00 0.00 C ATOM 294 CG HIS A 20 19.258 29.394 -7.637 1.00 0.00 C ATOM 295 ND1 HIS A 20 19.590 29.697 -8.954 1.00 0.00 N ATOM 296 CD2 HIS A 20 19.781 28.148 -7.423 1.00 0.00 C ATOM 297 CE1 HIS A 20 20.271 28.638 -9.435 1.00 0.00 C ATOM 298 NE2 HIS A 20 20.423 27.655 -8.548 1.00 0.00 N ATOM 0 H HIS A 20 17.430 28.302 -5.853 1.00 0.00 H new ATOM 0 HA HIS A 20 19.568 29.894 -4.957 1.00 0.00 H new ATOM 0 HB2 HIS A 20 17.446 30.364 -7.090 1.00 0.00 H new ATOM 0 HB3 HIS A 20 18.881 31.351 -6.894 1.00 0.00 H new ATOM 0 HD2 HIS A 20 19.703 27.612 -6.488 1.00 0.00 H new ATOM 0 HE1 HIS A 20 20.657 28.591 -10.443 1.00 0.00 H new ATOM 0 HE2 HIS A 20 20.896 26.759 -8.668 1.00 0.00 H new ATOM 306 N VAL A 21 16.551 30.956 -4.199 1.00 0.00 N ATOM 307 CA VAL A 21 15.793 31.967 -3.473 1.00 0.00 C ATOM 308 C VAL A 21 16.014 31.837 -1.966 1.00 0.00 C ATOM 309 O VAL A 21 16.286 32.834 -1.299 1.00 0.00 O ATOM 310 CB VAL A 21 14.299 31.819 -3.800 1.00 0.00 C ATOM 311 CG1 VAL A 21 13.550 33.074 -3.347 1.00 0.00 C ATOM 312 CG2 VAL A 21 14.111 31.627 -5.303 1.00 0.00 C ATOM 0 H VAL A 21 16.000 30.147 -4.486 1.00 0.00 H new ATOM 0 HA VAL A 21 16.140 32.953 -3.783 1.00 0.00 H new ATOM 0 HB VAL A 21 13.903 30.949 -3.277 1.00 0.00 H new ATOM 0 HG11 VAL A 21 12.490 32.969 -3.579 1.00 0.00 H new ATOM 0 HG12 VAL A 21 13.675 33.204 -2.272 1.00 0.00 H new ATOM 0 HG13 VAL A 21 13.951 33.944 -3.867 1.00 0.00 H new ATOM 0 HG21 VAL A 21 13.049 31.523 -5.527 1.00 0.00 H new ATOM 0 HG22 VAL A 21 14.510 32.492 -5.833 1.00 0.00 H new ATOM 0 HG23 VAL A 21 14.639 30.729 -5.624 1.00 0.00 H new ATOM 322 N ILE A 22 15.872 30.612 -1.438 1.00 0.00 N ATOM 323 CA ILE A 22 15.962 30.353 -0.002 1.00 0.00 C ATOM 324 C ILE A 22 17.150 31.082 0.624 1.00 0.00 C ATOM 325 O ILE A 22 16.975 31.814 1.598 1.00 0.00 O ATOM 326 CB ILE A 22 16.055 28.836 0.244 1.00 0.00 C ATOM 327 CG1 ILE A 22 14.699 28.185 -0.085 1.00 0.00 C ATOM 328 CG2 ILE A 22 16.410 28.572 1.716 1.00 0.00 C ATOM 329 CD1 ILE A 22 14.821 26.658 -0.060 1.00 0.00 C ATOM 0 H ILE A 22 15.692 29.778 -1.997 1.00 0.00 H new ATOM 0 HA ILE A 22 15.061 30.737 0.477 1.00 0.00 H new ATOM 0 HB ILE A 22 16.830 28.410 -0.393 1.00 0.00 H new ATOM 0 HG12 ILE A 22 13.948 28.508 0.636 1.00 0.00 H new ATOM 0 HG13 ILE A 22 14.359 28.513 -1.067 1.00 0.00 H new ATOM 0 HG21 ILE A 22 16.475 27.498 1.887 1.00 0.00 H new ATOM 0 HG22 ILE A 22 17.369 29.035 1.948 1.00 0.00 H new ATOM 0 HG23 ILE A 22 15.638 28.996 2.358 1.00 0.00 H new ATOM 0 HD11 ILE A 22 13.854 26.212 -0.294 1.00 0.00 H new ATOM 0 HD12 ILE A 22 15.556 26.340 -0.799 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.139 26.335 0.931 1.00 0.00 H new ATOM 341 N ASN A 23 18.353 30.876 0.078 1.00 0.00 N ATOM 342 CA ASN A 23 19.563 31.488 0.628 1.00 0.00 C ATOM 343 C ASN A 23 20.166 32.492 -0.360 1.00 0.00 C ATOM 344 O ASN A 23 21.370 32.735 -0.327 1.00 0.00 O ATOM 345 CB ASN A 23 20.568 30.382 0.979 1.00 0.00 C ATOM 346 CG ASN A 23 20.895 29.517 -0.234 1.00 0.00 C ATOM 347 OD1 ASN A 23 21.786 30.003 -1.094 1.00 0.00 O flip ATOM 348 ND2 ASN A 23 20.353 28.428 -0.387 1.00 0.00 N flip ATOM 0 H ASN A 23 18.513 30.291 -0.742 1.00 0.00 H new ATOM 0 HA ASN A 23 19.310 32.040 1.533 1.00 0.00 H new ATOM 0 HB2 ASN A 23 21.484 30.830 1.365 1.00 0.00 H new ATOM 0 HB3 ASN A 23 20.160 29.757 1.773 1.00 0.00 H new ATOM 0 HD21 ASN A 23 19.675 28.095 0.299 1.00 0.00 H new ATOM 0 HD22 ASN A 23 20.580 27.855 -1.200 1.00 0.00 H new ATOM 355 N LYS A 24 19.319 33.073 -1.230 1.00 0.00 N ATOM 356 CA LYS A 24 19.749 34.057 -2.226 1.00 0.00 C ATOM 357 C LYS A 24 21.092 33.647 -2.849 1.00 0.00 C ATOM 358 O LYS A 24 22.032 34.440 -2.893 1.00 0.00 O ATOM 359 CB LYS A 24 19.830 35.446 -1.573 1.00 0.00 C ATOM 360 CG LYS A 24 19.777 36.529 -2.659 1.00 0.00 C ATOM 361 CD LYS A 24 19.583 37.905 -2.018 1.00 0.00 C ATOM 362 CE LYS A 24 19.396 38.955 -3.120 1.00 0.00 C ATOM 363 NZ LYS A 24 19.112 40.284 -2.553 1.00 0.00 N ATOM 0 H LYS A 24 18.320 32.870 -1.258 1.00 0.00 H new ATOM 0 HA LYS A 24 19.018 34.097 -3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 24 19.005 35.578 -0.873 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.753 35.536 -1.000 1.00 0.00 H new ATOM 0 HG2 LYS A 24 20.698 36.517 -3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.960 36.322 -3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.714 37.893 -1.360 1.00 0.00 H new ATOM 0 HD3 LYS A 24 20.446 38.157 -1.402 1.00 0.00 H new ATOM 0 HE2 LYS A 24 20.295 39.004 -3.734 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.578 38.655 -3.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.760 40.913 -3.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.392 40.197 -1.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 19.983 40.682 -2.148 1.00 0.00 H new ATOM 377 N THR A 25 21.173 32.401 -3.335 1.00 0.00 N ATOM 378 CA THR A 25 22.392 31.887 -3.948 1.00 0.00 C ATOM 379 C THR A 25 22.660 32.635 -5.257 1.00 0.00 C ATOM 380 O THR A 25 23.813 32.830 -5.639 1.00 0.00 O ATOM 381 CB THR A 25 22.257 30.357 -4.158 1.00 0.00 C ATOM 382 OG1 THR A 25 23.323 29.700 -3.511 1.00 0.00 O ATOM 383 CG2 THR A 25 22.273 29.989 -5.646 1.00 0.00 C ATOM 0 H THR A 25 20.402 31.733 -3.312 1.00 0.00 H new ATOM 0 HA THR A 25 23.249 32.054 -3.295 1.00 0.00 H new ATOM 0 HB THR A 25 21.302 30.043 -3.737 1.00 0.00 H new ATOM 0 HG1 THR A 25 23.131 29.632 -2.552 1.00 0.00 H new ATOM 0 HG21 THR A 25 22.176 28.909 -5.755 1.00 0.00 H new ATOM 0 HG22 THR A 25 21.442 30.480 -6.151 1.00 0.00 H new ATOM 0 HG23 THR A 25 23.213 30.316 -6.092 1.00 0.00 H new ATOM 391 N ARG A 26 21.587 33.056 -5.940 1.00 0.00 N ATOM 392 CA ARG A 26 21.697 33.783 -7.191 1.00 0.00 C ATOM 393 C ARG A 26 20.413 34.569 -7.426 1.00 0.00 C ATOM 394 O ARG A 26 19.357 33.980 -7.665 1.00 0.00 O ATOM 395 CB ARG A 26 21.950 32.796 -8.335 1.00 0.00 C ATOM 396 CG ARG A 26 22.120 33.559 -9.652 1.00 0.00 C ATOM 397 CD ARG A 26 22.452 32.575 -10.777 1.00 0.00 C ATOM 398 NE ARG A 26 22.628 33.274 -12.057 1.00 0.00 N ATOM 399 CZ ARG A 26 23.753 33.939 -12.390 1.00 0.00 C ATOM 400 NH1 ARG A 26 24.776 34.013 -11.526 1.00 0.00 N ATOM 401 NH2 ARG A 26 23.850 34.525 -13.590 1.00 0.00 N ATOM 0 H ARG A 26 20.627 32.898 -5.634 1.00 0.00 H new ATOM 0 HA ARG A 26 22.533 34.481 -7.148 1.00 0.00 H new ATOM 0 HB2 ARG A 26 22.843 32.207 -8.128 1.00 0.00 H new ATOM 0 HB3 ARG A 26 21.118 32.096 -8.414 1.00 0.00 H new ATOM 0 HG2 ARG A 26 21.206 34.103 -9.889 1.00 0.00 H new ATOM 0 HG3 ARG A 26 22.915 34.298 -9.556 1.00 0.00 H new ATOM 0 HD2 ARG A 26 23.362 32.029 -10.529 1.00 0.00 H new ATOM 0 HD3 ARG A 26 21.653 31.839 -10.868 1.00 0.00 H new ATOM 0 HE ARG A 26 21.860 33.255 -12.728 1.00 0.00 H new ATOM 0 HH11 ARG A 26 24.705 33.565 -10.612 1.00 0.00 H new ATOM 0 HH12 ARG A 26 25.625 34.517 -11.783 1.00 0.00 H new ATOM 0 HH21 ARG A 26 23.074 34.468 -14.250 1.00 0.00 H new ATOM 0 HH22 ARG A 26 24.700 35.029 -13.844 1.00 0.00 H new ATOM 415 N PHE A 27 20.501 35.899 -7.360 1.00 0.00 N ATOM 416 CA PHE A 27 19.349 36.756 -7.578 1.00 0.00 C ATOM 417 C PHE A 27 19.084 36.870 -9.079 1.00 0.00 C ATOM 418 O PHE A 27 20.016 37.030 -9.865 1.00 0.00 O ATOM 419 CB PHE A 27 19.597 38.133 -6.947 1.00 0.00 C ATOM 420 CG PHE A 27 20.696 38.935 -7.619 1.00 0.00 C ATOM 421 CD1 PHE A 27 22.038 38.756 -7.234 1.00 0.00 C ATOM 422 CD2 PHE A 27 20.371 39.864 -8.625 1.00 0.00 C ATOM 423 CE1 PHE A 27 23.053 39.504 -7.858 1.00 0.00 C ATOM 424 CE2 PHE A 27 21.386 40.611 -9.246 1.00 0.00 C ATOM 425 CZ PHE A 27 22.726 40.431 -8.863 1.00 0.00 C ATOM 0 H PHE A 27 21.365 36.401 -7.156 1.00 0.00 H new ATOM 0 HA PHE A 27 18.467 36.325 -7.103 1.00 0.00 H new ATOM 0 HB2 PHE A 27 18.671 38.707 -6.980 1.00 0.00 H new ATOM 0 HB3 PHE A 27 19.852 37.998 -5.896 1.00 0.00 H new ATOM 0 HD1 PHE A 27 22.288 38.045 -6.460 1.00 0.00 H new ATOM 0 HD2 PHE A 27 19.341 40.003 -8.920 1.00 0.00 H new ATOM 0 HE1 PHE A 27 24.083 39.366 -7.565 1.00 0.00 H new ATOM 0 HE2 PHE A 27 21.136 41.324 -10.018 1.00 0.00 H new ATOM 0 HZ PHE A 27 23.506 41.005 -9.341 1.00 0.00 H new ATOM 435 N VAL A 28 17.808 36.782 -9.468 1.00 0.00 N ATOM 436 CA VAL A 28 17.411 36.880 -10.866 1.00 0.00 C ATOM 437 C VAL A 28 16.621 38.171 -11.048 1.00 0.00 C ATOM 438 O VAL A 28 15.391 38.170 -11.003 1.00 0.00 O ATOM 439 CB VAL A 28 16.588 35.641 -11.254 1.00 0.00 C ATOM 440 CG1 VAL A 28 16.174 35.725 -12.728 1.00 0.00 C ATOM 441 CG2 VAL A 28 17.435 34.376 -11.047 1.00 0.00 C ATOM 0 H VAL A 28 17.030 36.642 -8.823 1.00 0.00 H new ATOM 0 HA VAL A 28 18.282 36.909 -11.521 1.00 0.00 H new ATOM 0 HB VAL A 28 15.697 35.600 -10.628 1.00 0.00 H new ATOM 0 HG11 VAL A 28 15.591 34.843 -12.993 1.00 0.00 H new ATOM 0 HG12 VAL A 28 15.571 36.619 -12.886 1.00 0.00 H new ATOM 0 HG13 VAL A 28 17.065 35.773 -13.354 1.00 0.00 H new ATOM 0 HG21 VAL A 28 16.851 33.498 -11.322 1.00 0.00 H new ATOM 0 HG22 VAL A 28 18.327 34.429 -11.672 1.00 0.00 H new ATOM 0 HG23 VAL A 28 17.729 34.302 -10.000 1.00 0.00 H new ATOM 451 N ALA A 29 17.352 39.277 -11.237 1.00 0.00 N ATOM 452 CA ALA A 29 16.770 40.603 -11.415 1.00 0.00 C ATOM 453 C ALA A 29 15.922 41.012 -10.206 1.00 0.00 C ATOM 454 O ALA A 29 15.177 41.986 -10.288 1.00 0.00 O ATOM 455 CB ALA A 29 15.937 40.632 -12.703 1.00 0.00 C ATOM 0 H ALA A 29 18.371 39.271 -11.270 1.00 0.00 H new ATOM 0 HA ALA A 29 17.581 41.327 -11.498 1.00 0.00 H new ATOM 0 HB1 ALA A 29 15.503 41.623 -12.834 1.00 0.00 H new ATOM 0 HB2 ALA A 29 16.576 40.400 -13.555 1.00 0.00 H new ATOM 0 HB3 ALA A 29 15.139 39.893 -12.637 1.00 0.00 H new ATOM 461 N GLU A 30 16.054 40.271 -9.088 1.00 0.00 N ATOM 462 CA GLU A 30 15.325 40.534 -7.839 1.00 0.00 C ATOM 463 C GLU A 30 13.835 40.190 -7.973 1.00 0.00 C ATOM 464 O GLU A 30 13.312 39.409 -7.182 1.00 0.00 O ATOM 465 CB GLU A 30 15.508 42.006 -7.422 1.00 0.00 C ATOM 466 CG GLU A 30 16.063 42.084 -5.992 1.00 0.00 C ATOM 467 CD GLU A 30 17.467 41.488 -5.892 1.00 0.00 C ATOM 468 OE1 GLU A 30 18.093 41.310 -6.958 1.00 0.00 O ATOM 469 OE2 GLU A 30 17.888 41.222 -4.742 1.00 0.00 O ATOM 0 H GLU A 30 16.677 39.466 -9.030 1.00 0.00 H new ATOM 0 HA GLU A 30 15.740 39.891 -7.063 1.00 0.00 H new ATOM 0 HB2 GLU A 30 16.188 42.506 -8.112 1.00 0.00 H new ATOM 0 HB3 GLU A 30 14.554 42.530 -7.479 1.00 0.00 H new ATOM 0 HG2 GLU A 30 16.086 43.124 -5.668 1.00 0.00 H new ATOM 0 HG3 GLU A 30 15.394 41.554 -5.314 1.00 0.00 H new ATOM 476 N GLU A 31 13.161 40.787 -8.960 1.00 0.00 N ATOM 477 CA GLU A 31 11.731 40.597 -9.185 1.00 0.00 C ATOM 478 C GLU A 31 11.331 39.122 -9.095 1.00 0.00 C ATOM 479 O GLU A 31 10.348 38.790 -8.437 1.00 0.00 O ATOM 480 CB GLU A 31 11.370 41.172 -10.564 1.00 0.00 C ATOM 481 CG GLU A 31 9.848 41.176 -10.759 1.00 0.00 C ATOM 482 CD GLU A 31 9.171 42.132 -9.782 1.00 0.00 C ATOM 483 OE1 GLU A 31 9.273 43.355 -10.022 1.00 0.00 O ATOM 484 OE2 GLU A 31 8.564 41.623 -8.815 1.00 0.00 O ATOM 0 H GLU A 31 13.599 41.420 -9.629 1.00 0.00 H new ATOM 0 HA GLU A 31 11.180 41.121 -8.404 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.758 42.187 -10.655 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.842 40.579 -11.347 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.610 41.468 -11.782 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.457 40.168 -10.616 1.00 0.00 H new ATOM 491 N THR A 32 12.083 38.232 -9.753 1.00 0.00 N ATOM 492 CA THR A 32 11.762 36.813 -9.752 1.00 0.00 C ATOM 493 C THR A 32 11.747 36.274 -8.320 1.00 0.00 C ATOM 494 O THR A 32 10.895 35.461 -7.969 1.00 0.00 O ATOM 495 CB THR A 32 12.791 36.067 -10.602 1.00 0.00 C ATOM 496 OG1 THR A 32 12.867 36.664 -11.878 1.00 0.00 O ATOM 497 CG2 THR A 32 12.387 34.599 -10.752 1.00 0.00 C ATOM 0 H THR A 32 12.915 38.476 -10.290 1.00 0.00 H new ATOM 0 HA THR A 32 10.770 36.661 -10.178 1.00 0.00 H new ATOM 0 HB THR A 32 13.763 36.120 -10.111 1.00 0.00 H new ATOM 0 HG1 THR A 32 13.635 37.272 -11.909 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.127 34.078 -11.359 1.00 0.00 H new ATOM 0 HG22 THR A 32 12.333 34.134 -9.768 1.00 0.00 H new ATOM 0 HG23 THR A 32 11.412 34.537 -11.236 1.00 0.00 H new ATOM 505 N ARG A 33 12.695 36.724 -7.495 1.00 0.00 N ATOM 506 CA ARG A 33 12.797 36.269 -6.118 1.00 0.00 C ATOM 507 C ARG A 33 11.633 36.827 -5.305 1.00 0.00 C ATOM 508 O ARG A 33 11.057 36.117 -4.480 1.00 0.00 O ATOM 509 CB ARG A 33 14.153 36.696 -5.532 1.00 0.00 C ATOM 510 CG ARG A 33 15.303 36.217 -6.441 1.00 0.00 C ATOM 511 CD ARG A 33 15.039 34.779 -6.899 1.00 0.00 C ATOM 512 NE ARG A 33 16.235 34.146 -7.462 1.00 0.00 N ATOM 513 CZ ARG A 33 16.182 33.005 -8.176 1.00 0.00 C ATOM 514 NH1 ARG A 33 15.001 32.428 -8.439 1.00 0.00 N ATOM 515 NH2 ARG A 33 17.308 32.443 -8.623 1.00 0.00 N ATOM 0 H ARG A 33 13.404 37.407 -7.764 1.00 0.00 H new ATOM 0 HA ARG A 33 12.742 35.181 -6.080 1.00 0.00 H new ATOM 0 HB2 ARG A 33 14.188 37.781 -5.431 1.00 0.00 H new ATOM 0 HB3 ARG A 33 14.273 36.279 -4.532 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.392 36.873 -7.307 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.250 36.269 -5.903 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.683 34.190 -6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.245 34.778 -7.645 1.00 0.00 H new ATOM 0 HE ARG A 33 17.142 34.586 -7.307 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.139 32.853 -8.098 1.00 0.00 H new ATOM 0 HH12 ARG A 33 14.965 31.564 -8.980 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.209 32.878 -8.424 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.267 31.579 -9.164 1.00 0.00 H new ATOM 529 N ASN A 34 11.277 38.093 -5.546 1.00 0.00 N ATOM 530 CA ASN A 34 10.158 38.720 -4.860 1.00 0.00 C ATOM 531 C ASN A 34 8.871 37.966 -5.198 1.00 0.00 C ATOM 532 O ASN A 34 8.029 37.761 -4.327 1.00 0.00 O ATOM 533 CB ASN A 34 10.049 40.192 -5.277 1.00 0.00 C ATOM 534 CG ASN A 34 11.084 41.047 -4.550 1.00 0.00 C ATOM 535 OD1 ASN A 34 10.767 41.696 -3.558 1.00 0.00 O ATOM 536 ND2 ASN A 34 12.322 41.047 -5.044 1.00 0.00 N ATOM 0 H ASN A 34 11.753 38.699 -6.214 1.00 0.00 H new ATOM 0 HA ASN A 34 10.318 38.680 -3.783 1.00 0.00 H new ATOM 0 HB2 ASN A 34 10.192 40.280 -6.354 1.00 0.00 H new ATOM 0 HB3 ASN A 34 9.048 40.562 -5.057 1.00 0.00 H new ATOM 0 HD21 ASN A 34 13.050 41.602 -4.595 1.00 0.00 H new ATOM 0 HD22 ASN A 34 12.541 40.492 -5.871 1.00 0.00 H new ATOM 543 N ALA A 35 8.727 37.547 -6.463 1.00 0.00 N ATOM 544 CA ALA A 35 7.556 36.810 -6.909 1.00 0.00 C ATOM 545 C ALA A 35 7.441 35.495 -6.136 1.00 0.00 C ATOM 546 O ALA A 35 6.394 35.202 -5.572 1.00 0.00 O ATOM 547 CB ALA A 35 7.655 36.550 -8.414 1.00 0.00 C ATOM 0 H ALA A 35 9.418 37.712 -7.194 1.00 0.00 H new ATOM 0 HA ALA A 35 6.660 37.399 -6.716 1.00 0.00 H new ATOM 0 HB1 ALA A 35 6.776 35.997 -8.746 1.00 0.00 H new ATOM 0 HB2 ALA A 35 7.708 37.501 -8.945 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.551 35.967 -8.624 1.00 0.00 H new ATOM 553 N VAL A 36 8.524 34.704 -6.110 1.00 0.00 N ATOM 554 CA VAL A 36 8.540 33.438 -5.384 1.00 0.00 C ATOM 555 C VAL A 36 8.154 33.666 -3.918 1.00 0.00 C ATOM 556 O VAL A 36 7.277 32.977 -3.396 1.00 0.00 O ATOM 557 CB VAL A 36 9.934 32.803 -5.497 1.00 0.00 C ATOM 558 CG1 VAL A 36 10.043 31.603 -4.550 1.00 0.00 C ATOM 559 CG2 VAL A 36 10.166 32.328 -6.934 1.00 0.00 C ATOM 0 H VAL A 36 9.399 34.925 -6.586 1.00 0.00 H new ATOM 0 HA VAL A 36 7.810 32.756 -5.820 1.00 0.00 H new ATOM 0 HB VAL A 36 10.683 33.547 -5.227 1.00 0.00 H new ATOM 0 HG11 VAL A 36 11.035 31.159 -4.637 1.00 0.00 H new ATOM 0 HG12 VAL A 36 9.882 31.934 -3.524 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.289 30.861 -4.814 1.00 0.00 H new ATOM 0 HG21 VAL A 36 11.155 31.878 -7.013 1.00 0.00 H new ATOM 0 HG22 VAL A 36 9.409 31.590 -7.200 1.00 0.00 H new ATOM 0 HG23 VAL A 36 10.099 33.178 -7.613 1.00 0.00 H new ATOM 569 N TRP A 37 8.807 34.629 -3.251 1.00 0.00 N ATOM 570 CA TRP A 37 8.520 34.923 -1.850 1.00 0.00 C ATOM 571 C TRP A 37 7.051 35.305 -1.677 1.00 0.00 C ATOM 572 O TRP A 37 6.413 34.888 -0.710 1.00 0.00 O ATOM 573 CB TRP A 37 9.438 36.046 -1.351 1.00 0.00 C ATOM 574 CG TRP A 37 10.841 35.617 -1.037 1.00 0.00 C ATOM 575 CD1 TRP A 37 11.959 36.215 -1.483 1.00 0.00 C ATOM 576 CD2 TRP A 37 11.307 34.505 -0.204 1.00 0.00 C ATOM 577 NE1 TRP A 37 13.082 35.580 -1.010 1.00 0.00 N ATOM 578 CE2 TRP A 37 12.739 34.506 -0.210 1.00 0.00 C ATOM 579 CE3 TRP A 37 10.674 33.493 0.563 1.00 0.00 C ATOM 580 CZ2 TRP A 37 13.492 33.559 0.491 1.00 0.00 C ATOM 581 CZ3 TRP A 37 11.434 32.534 1.267 1.00 0.00 C ATOM 582 CH2 TRP A 37 12.838 32.567 1.226 1.00 0.00 C ATOM 0 H TRP A 37 9.535 35.213 -3.663 1.00 0.00 H new ATOM 0 HA TRP A 37 8.710 34.030 -1.254 1.00 0.00 H new ATOM 0 HB2 TRP A 37 9.473 36.831 -2.107 1.00 0.00 H new ATOM 0 HB3 TRP A 37 8.998 36.485 -0.456 1.00 0.00 H new ATOM 0 HD1 TRP A 37 11.973 37.081 -2.128 1.00 0.00 H new ATOM 0 HE1 TRP A 37 14.039 35.863 -1.221 1.00 0.00 H new ATOM 0 HE3 TRP A 37 9.596 33.456 0.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 14.571 33.594 0.464 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 10.932 31.769 1.841 1.00 0.00 H new ATOM 0 HH2 TRP A 37 13.412 31.826 1.763 1.00 0.00 H new ATOM 593 N ALA A 38 6.509 36.092 -2.610 1.00 0.00 N ATOM 594 CA ALA A 38 5.118 36.505 -2.547 1.00 0.00 C ATOM 595 C ALA A 38 4.219 35.274 -2.638 1.00 0.00 C ATOM 596 O ALA A 38 3.324 35.101 -1.820 1.00 0.00 O ATOM 597 CB ALA A 38 4.817 37.490 -3.681 1.00 0.00 C ATOM 0 H ALA A 38 7.019 36.453 -3.416 1.00 0.00 H new ATOM 0 HA ALA A 38 4.924 37.008 -1.600 1.00 0.00 H new ATOM 0 HB1 ALA A 38 3.772 37.796 -3.629 1.00 0.00 H new ATOM 0 HB2 ALA A 38 5.458 38.366 -3.581 1.00 0.00 H new ATOM 0 HB3 ALA A 38 5.007 37.009 -4.641 1.00 0.00 H new ATOM 603 N ALA A 39 4.469 34.415 -3.634 1.00 0.00 N ATOM 604 CA ALA A 39 3.689 33.203 -3.833 1.00 0.00 C ATOM 605 C ALA A 39 3.703 32.345 -2.566 1.00 0.00 C ATOM 606 O ALA A 39 2.677 31.796 -2.181 1.00 0.00 O ATOM 607 CB ALA A 39 4.258 32.425 -5.020 1.00 0.00 C ATOM 0 H ALA A 39 5.215 34.546 -4.317 1.00 0.00 H new ATOM 0 HA ALA A 39 2.654 33.470 -4.046 1.00 0.00 H new ATOM 0 HB1 ALA A 39 3.676 31.516 -5.172 1.00 0.00 H new ATOM 0 HB2 ALA A 39 4.208 33.042 -5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 39 5.296 32.161 -4.818 1.00 0.00 H new ATOM 613 N ILE A 40 4.869 32.229 -1.917 1.00 0.00 N ATOM 614 CA ILE A 40 5.002 31.433 -0.700 1.00 0.00 C ATOM 615 C ILE A 40 4.104 31.995 0.409 1.00 0.00 C ATOM 616 O ILE A 40 3.572 31.234 1.218 1.00 0.00 O ATOM 617 CB ILE A 40 6.480 31.416 -0.261 1.00 0.00 C ATOM 618 CG1 ILE A 40 7.275 30.478 -1.182 1.00 0.00 C ATOM 619 CG2 ILE A 40 6.591 30.918 1.188 1.00 0.00 C ATOM 620 CD1 ILE A 40 8.769 30.806 -1.119 1.00 0.00 C ATOM 0 H ILE A 40 5.733 32.679 -2.219 1.00 0.00 H new ATOM 0 HA ILE A 40 4.682 30.410 -0.898 1.00 0.00 H new ATOM 0 HB ILE A 40 6.883 32.427 -0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 40 7.111 29.442 -0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 40 6.918 30.576 -2.207 1.00 0.00 H new ATOM 0 HG21 ILE A 40 7.638 30.909 1.490 1.00 0.00 H new ATOM 0 HG22 ILE A 40 6.029 31.582 1.845 1.00 0.00 H new ATOM 0 HG23 ILE A 40 6.184 29.909 1.258 1.00 0.00 H new ATOM 0 HD11 ILE A 40 9.318 30.132 -1.777 1.00 0.00 H new ATOM 0 HD12 ILE A 40 8.929 31.836 -1.439 1.00 0.00 H new ATOM 0 HD13 ILE A 40 9.125 30.684 -0.096 1.00 0.00 H new ATOM 632 N LYS A 41 3.940 33.319 0.448 1.00 0.00 N ATOM 633 CA LYS A 41 3.162 33.975 1.482 1.00 0.00 C ATOM 634 C LYS A 41 1.675 33.944 1.140 1.00 0.00 C ATOM 635 O LYS A 41 0.842 33.808 2.033 1.00 0.00 O ATOM 636 CB LYS A 41 3.663 35.421 1.614 1.00 0.00 C ATOM 637 CG LYS A 41 2.879 36.161 2.705 1.00 0.00 C ATOM 638 CD LYS A 41 3.520 37.531 2.977 1.00 0.00 C ATOM 639 CE LYS A 41 2.840 38.623 2.134 1.00 0.00 C ATOM 640 NZ LYS A 41 3.008 38.383 0.689 1.00 0.00 N ATOM 0 H LYS A 41 4.344 33.958 -0.237 1.00 0.00 H new ATOM 0 HA LYS A 41 3.287 33.452 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 41 4.726 35.424 1.856 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.551 35.940 0.662 1.00 0.00 H new ATOM 0 HG2 LYS A 41 1.842 36.291 2.394 1.00 0.00 H new ATOM 0 HG3 LYS A 41 2.866 35.569 3.620 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.434 37.775 4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.584 37.494 2.744 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.778 38.660 2.375 1.00 0.00 H new ATOM 0 HE3 LYS A 41 3.259 39.595 2.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 2.688 39.218 0.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 4.011 38.204 0.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.443 37.557 0.406 1.00 0.00 H new ATOM 654 N GLU A 42 1.343 34.080 -0.148 1.00 0.00 N ATOM 655 CA GLU A 42 -0.041 34.129 -0.590 1.00 0.00 C ATOM 656 C GLU A 42 -0.671 32.736 -0.615 1.00 0.00 C ATOM 657 O GLU A 42 -1.779 32.553 -0.121 1.00 0.00 O ATOM 658 CB GLU A 42 -0.103 34.775 -1.986 1.00 0.00 C ATOM 659 CG GLU A 42 -0.319 36.291 -1.864 1.00 0.00 C ATOM 660 CD GLU A 42 0.831 36.970 -1.125 1.00 0.00 C ATOM 661 OE1 GLU A 42 0.795 36.959 0.124 1.00 0.00 O ATOM 662 OE2 GLU A 42 1.728 37.494 -1.818 1.00 0.00 O ATOM 0 H GLU A 42 2.025 34.158 -0.902 1.00 0.00 H new ATOM 0 HA GLU A 42 -0.612 34.729 0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 42 0.821 34.575 -2.528 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.914 34.331 -2.564 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -0.418 36.725 -2.859 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -1.254 36.484 -1.337 1.00 0.00 H new ATOM 669 N LEU A 43 0.025 31.759 -1.202 1.00 0.00 N ATOM 670 CA LEU A 43 -0.498 30.401 -1.324 1.00 0.00 C ATOM 671 C LEU A 43 -0.392 29.655 0.008 1.00 0.00 C ATOM 672 O LEU A 43 -1.203 28.775 0.279 1.00 0.00 O ATOM 673 CB LEU A 43 0.273 29.648 -2.417 1.00 0.00 C ATOM 674 CG LEU A 43 0.150 30.375 -3.768 1.00 0.00 C ATOM 675 CD1 LEU A 43 1.056 29.691 -4.791 1.00 0.00 C ATOM 676 CD2 LEU A 43 -1.299 30.329 -4.265 1.00 0.00 C ATOM 0 H LEU A 43 0.955 31.887 -1.601 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.552 30.456 -1.598 1.00 0.00 H new ATOM 0 HB2 LEU A 43 1.323 29.565 -2.137 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.113 28.633 -2.508 1.00 0.00 H new ATOM 0 HG LEU A 43 0.449 31.416 -3.641 1.00 0.00 H new ATOM 0 HD11 LEU A 43 0.973 30.202 -5.750 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.089 29.732 -4.447 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.753 28.650 -4.907 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -1.372 30.847 -5.221 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.608 29.291 -4.390 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.949 30.816 -3.538 1.00 0.00 H new ATOM 688 N HIS A 44 0.616 30.009 0.824 1.00 0.00 N ATOM 689 CA HIS A 44 0.866 29.368 2.117 1.00 0.00 C ATOM 690 C HIS A 44 1.463 27.975 1.894 1.00 0.00 C ATOM 691 O HIS A 44 0.863 27.133 1.234 1.00 0.00 O ATOM 692 CB HIS A 44 -0.413 29.264 2.963 1.00 0.00 C ATOM 693 CG HIS A 44 -1.307 30.478 2.880 1.00 0.00 C ATOM 694 ND1 HIS A 44 -0.826 31.780 2.930 1.00 0.00 N ATOM 695 CD2 HIS A 44 -2.669 30.611 2.762 1.00 0.00 C ATOM 696 CE1 HIS A 44 -1.897 32.594 2.843 1.00 0.00 C ATOM 697 NE2 HIS A 44 -3.055 31.941 2.739 1.00 0.00 N ATOM 0 H HIS A 44 1.280 30.751 0.600 1.00 0.00 H new ATOM 0 HA HIS A 44 1.572 29.989 2.668 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -0.977 28.388 2.643 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -0.135 29.101 4.004 1.00 0.00 H new ATOM 0 HD1 HIS A 44 0.150 32.065 3.016 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.355 29.780 2.695 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -1.824 33.671 2.856 1.00 0.00 H new ATOM 705 N TYR A 45 2.652 27.750 2.452 1.00 0.00 N ATOM 706 CA TYR A 45 3.360 26.476 2.329 1.00 0.00 C ATOM 707 C TYR A 45 3.268 25.720 3.654 1.00 0.00 C ATOM 708 O TYR A 45 2.676 26.211 4.617 1.00 0.00 O ATOM 709 CB TYR A 45 4.836 26.750 1.996 1.00 0.00 C ATOM 710 CG TYR A 45 5.137 27.028 0.536 1.00 0.00 C ATOM 711 CD1 TYR A 45 4.232 27.740 -0.279 1.00 0.00 C ATOM 712 CD2 TYR A 45 6.356 26.588 -0.003 1.00 0.00 C ATOM 713 CE1 TYR A 45 4.554 28.007 -1.618 1.00 0.00 C ATOM 714 CE2 TYR A 45 6.681 26.875 -1.332 1.00 0.00 C ATOM 715 CZ TYR A 45 5.782 27.580 -2.143 1.00 0.00 C ATOM 716 OH TYR A 45 6.103 27.855 -3.436 1.00 0.00 O ATOM 0 H TYR A 45 3.152 28.447 3.003 1.00 0.00 H new ATOM 0 HA TYR A 45 2.911 25.877 1.536 1.00 0.00 H new ATOM 0 HB2 TYR A 45 5.171 27.603 2.586 1.00 0.00 H new ATOM 0 HB3 TYR A 45 5.427 25.891 2.313 1.00 0.00 H new ATOM 0 HD1 TYR A 45 3.291 28.080 0.128 1.00 0.00 H new ATOM 0 HD2 TYR A 45 7.045 26.026 0.611 1.00 0.00 H new ATOM 0 HE1 TYR A 45 3.856 28.542 -2.245 1.00 0.00 H new ATOM 0 HE2 TYR A 45 7.629 26.552 -1.735 1.00 0.00 H new ATOM 0 HH TYR A 45 6.989 27.489 -3.638 1.00 0.00 H new