USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 513 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 16 MET CE :methyl 175:sc= -0.125 (180deg=-0.0657) USER MOD Set 1.2: A 45 GLN : amide:sc= -0.211 K(o=-0.34,f=-1.3) USER MOD Set 2.1: A 24 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 68 MET CE :methyl -133:sc= -3.75 (180deg=-6.81!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 CYS SG : rot -140:sc= -0.0633 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 160:sc= -0.107 (180deg=-0.537) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 LYS NZ :NH3+ 160:sc= -0.0218 (180deg=-0.407) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN :FLIP amide:sc= 1.03 F(o=-0.42,f=1) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.797 USER MOD Single : A 51 TYR OH : rot 120:sc= -1.6 USER MOD Single : A 52 GLN :FLIP amide:sc= -0.833 F(o=-1.4,f=-0.83) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 HIS : no HD1:sc= -3.45 K(o=-3.5,f=-4.9!) USER MOD Single : A 66 ASN : amide:sc= -0.15 X(o=-0.15,f=-0.03) USER MOD ----------------------------------------------------------------- ATOM 69 N GLU A 6 7.654 8.089 0.268 1.00 55.20 N ATOM 70 CA GLU A 6 8.459 9.138 0.882 1.00 13.32 C ATOM 71 C GLU A 6 9.153 9.984 -0.181 1.00 43.12 C ATOM 72 O GLU A 6 9.629 9.464 -1.190 1.00 73.01 O ATOM 73 CB GLU A 6 9.499 8.528 1.824 1.00 40.11 C ATOM 74 CG GLU A 6 10.489 7.612 1.125 1.00 22.42 C ATOM 75 CD GLU A 6 11.535 7.053 2.071 1.00 51.32 C ATOM 76 OE1 GLU A 6 11.385 7.237 3.297 1.00 64.32 O ATOM 77 OE2 GLU A 6 12.503 6.433 1.584 1.00 61.42 O ATOM 0 HA GLU A 6 7.793 9.782 1.456 1.00 13.32 H new ATOM 0 HB2 GLU A 6 10.046 9.332 2.317 1.00 40.11 H new ATOM 0 HB3 GLU A 6 8.985 7.966 2.604 1.00 40.11 H new ATOM 0 HG2 GLU A 6 9.949 6.788 0.658 1.00 22.42 H new ATOM 0 HG3 GLU A 6 10.985 8.162 0.325 1.00 22.42 H new ATOM 84 N ALA A 7 9.207 11.291 0.053 1.00 41.22 N ATOM 85 CA ALA A 7 9.844 12.209 -0.883 1.00 41.31 C ATOM 86 C ALA A 7 10.975 12.980 -0.212 1.00 3.53 C ATOM 87 O ALA A 7 10.912 13.284 0.980 1.00 71.42 O ATOM 88 CB ALA A 7 8.817 13.172 -1.460 1.00 74.44 C ATOM 0 H ALA A 7 8.817 11.738 0.883 1.00 41.22 H new ATOM 0 HA ALA A 7 10.272 11.621 -1.695 1.00 41.31 H new ATOM 0 HB1 ALA A 7 9.307 13.852 -2.157 1.00 74.44 H new ATOM 0 HB2 ALA A 7 8.045 12.609 -1.984 1.00 74.44 H new ATOM 0 HB3 ALA A 7 8.363 13.746 -0.653 1.00 74.44 H new ATOM 94 N VAL A 8 12.011 13.295 -0.984 1.00 32.14 N ATOM 95 CA VAL A 8 13.157 14.031 -0.463 1.00 54.33 C ATOM 96 C VAL A 8 13.380 15.322 -1.243 1.00 10.43 C ATOM 97 O VAL A 8 13.301 15.340 -2.471 1.00 55.51 O ATOM 98 CB VAL A 8 14.441 13.183 -0.518 1.00 31.12 C ATOM 99 CG1 VAL A 8 15.559 13.856 0.262 1.00 5.34 C ATOM 100 CG2 VAL A 8 14.177 11.782 0.014 1.00 12.43 C ATOM 0 H VAL A 8 12.080 13.052 -1.972 1.00 32.14 H new ATOM 0 HA VAL A 8 12.934 14.271 0.577 1.00 54.33 H new ATOM 0 HB VAL A 8 14.756 13.099 -1.558 1.00 31.12 H new ATOM 0 HG11 VAL A 8 16.458 13.242 0.212 1.00 5.34 H new ATOM 0 HG12 VAL A 8 15.764 14.836 -0.169 1.00 5.34 H new ATOM 0 HG13 VAL A 8 15.257 13.973 1.303 1.00 5.34 H new ATOM 0 HG21 VAL A 8 15.095 11.196 -0.032 1.00 12.43 H new ATOM 0 HG22 VAL A 8 13.837 11.843 1.048 1.00 12.43 H new ATOM 0 HG23 VAL A 8 13.409 11.301 -0.592 1.00 12.43 H new ATOM 110 N VAL A 9 13.661 16.402 -0.520 1.00 54.32 N ATOM 111 CA VAL A 9 13.898 17.699 -1.144 1.00 35.23 C ATOM 112 C VAL A 9 15.259 18.259 -0.747 1.00 60.43 C ATOM 113 O VAL A 9 15.626 18.255 0.428 1.00 64.22 O ATOM 114 CB VAL A 9 12.805 18.715 -0.759 1.00 63.51 C ATOM 115 CG1 VAL A 9 12.791 18.940 0.745 1.00 24.01 C ATOM 116 CG2 VAL A 9 13.013 20.026 -1.501 1.00 40.12 C ATOM 0 H VAL A 9 13.730 16.405 0.498 1.00 54.32 H new ATOM 0 HA VAL A 9 13.874 17.541 -2.222 1.00 35.23 H new ATOM 0 HB VAL A 9 11.836 18.309 -1.050 1.00 63.51 H new ATOM 0 HG11 VAL A 9 12.013 19.660 0.998 1.00 24.01 H new ATOM 0 HG12 VAL A 9 12.591 17.996 1.252 1.00 24.01 H new ATOM 0 HG13 VAL A 9 13.759 19.325 1.064 1.00 24.01 H new ATOM 0 HG21 VAL A 9 12.233 20.732 -1.218 1.00 40.12 H new ATOM 0 HG22 VAL A 9 13.988 20.440 -1.243 1.00 40.12 H new ATOM 0 HG23 VAL A 9 12.968 19.847 -2.575 1.00 40.12 H new ATOM 126 N LYS A 10 16.005 18.741 -1.736 1.00 32.43 N ATOM 127 CA LYS A 10 17.326 19.307 -1.492 1.00 23.53 C ATOM 128 C LYS A 10 17.316 20.819 -1.692 1.00 62.43 C ATOM 129 O LYS A 10 16.838 21.317 -2.713 1.00 24.44 O ATOM 130 CB LYS A 10 18.358 18.665 -2.422 1.00 62.11 C ATOM 131 CG LYS A 10 18.069 18.887 -3.897 1.00 0.14 C ATOM 132 CD LYS A 10 18.500 17.695 -4.735 1.00 52.41 C ATOM 133 CE LYS A 10 17.696 17.600 -6.023 1.00 0.31 C ATOM 134 NZ LYS A 10 16.388 16.921 -5.811 1.00 60.44 N ATOM 0 H LYS A 10 15.717 18.751 -2.714 1.00 32.43 H new ATOM 0 HA LYS A 10 17.598 19.097 -0.458 1.00 23.53 H new ATOM 0 HB2 LYS A 10 19.344 19.067 -2.189 1.00 62.11 H new ATOM 0 HB3 LYS A 10 18.396 17.594 -2.225 1.00 62.11 H new ATOM 0 HG2 LYS A 10 17.003 19.065 -4.037 1.00 0.14 H new ATOM 0 HG3 LYS A 10 18.589 19.781 -4.240 1.00 0.14 H new ATOM 0 HD2 LYS A 10 19.561 17.780 -4.972 1.00 52.41 H new ATOM 0 HD3 LYS A 10 18.375 16.779 -4.158 1.00 52.41 H new ATOM 0 HE2 LYS A 10 17.526 18.601 -6.419 1.00 0.31 H new ATOM 0 HE3 LYS A 10 18.271 17.055 -6.771 1.00 0.31 H new ATOM 0 HZ1 LYS A 10 15.870 16.876 -6.712 1.00 60.44 H new ATOM 0 HZ2 LYS A 10 16.551 15.957 -5.457 1.00 60.44 H new ATOM 0 HZ3 LYS A 10 15.828 17.455 -5.116 1.00 60.44 H new ATOM 148 N LEU A 11 17.847 21.544 -0.714 1.00 60.02 N ATOM 149 CA LEU A 11 17.901 23.000 -0.784 1.00 54.22 C ATOM 150 C LEU A 11 19.328 23.503 -0.590 1.00 73.51 C ATOM 151 O LEU A 11 20.102 22.922 0.170 1.00 5.14 O ATOM 152 CB LEU A 11 16.983 23.615 0.274 1.00 51.32 C ATOM 153 CG LEU A 11 15.508 23.218 0.196 1.00 3.31 C ATOM 154 CD1 LEU A 11 15.242 21.986 1.047 1.00 54.31 C ATOM 155 CD2 LEU A 11 14.621 24.374 0.635 1.00 50.11 C ATOM 0 H LEU A 11 18.246 21.148 0.137 1.00 60.02 H new ATOM 0 HA LEU A 11 17.560 23.304 -1.774 1.00 54.22 H new ATOM 0 HB2 LEU A 11 17.361 23.340 1.259 1.00 51.32 H new ATOM 0 HB3 LEU A 11 17.051 24.700 0.199 1.00 51.32 H new ATOM 0 HG LEU A 11 15.270 22.977 -0.840 1.00 3.31 H new ATOM 0 HD11 LEU A 11 14.188 21.718 0.980 1.00 54.31 H new ATOM 0 HD12 LEU A 11 15.851 21.157 0.687 1.00 54.31 H new ATOM 0 HD13 LEU A 11 15.496 22.199 2.085 1.00 54.31 H new ATOM 0 HD21 LEU A 11 13.575 24.074 0.573 1.00 50.11 H new ATOM 0 HD22 LEU A 11 14.860 24.646 1.663 1.00 50.11 H new ATOM 0 HD23 LEU A 11 14.792 25.231 -0.016 1.00 50.11 H new ATOM 167 N ARG A 12 19.667 24.586 -1.281 1.00 63.32 N ATOM 168 CA ARG A 12 21.001 25.167 -1.184 1.00 72.01 C ATOM 169 C ARG A 12 21.168 25.927 0.129 1.00 64.24 C ATOM 170 O ARG A 12 20.371 26.806 0.455 1.00 4.50 O ATOM 171 CB ARG A 12 21.259 26.105 -2.365 1.00 31.50 C ATOM 172 CG ARG A 12 22.706 26.116 -2.829 1.00 24.14 C ATOM 173 CD ARG A 12 22.832 26.642 -4.250 1.00 1.23 C ATOM 174 NE ARG A 12 22.633 28.087 -4.318 1.00 4.54 N ATOM 175 CZ ARG A 12 22.501 28.758 -5.456 1.00 52.35 C ATOM 176 NH1 ARG A 12 22.545 28.117 -6.616 1.00 40.43 N ATOM 177 NH2 ARG A 12 22.323 30.073 -5.437 1.00 11.15 N ATOM 0 H ARG A 12 19.037 25.079 -1.914 1.00 63.32 H new ATOM 0 HA ARG A 12 21.727 24.354 -1.209 1.00 72.01 H new ATOM 0 HB2 ARG A 12 20.621 25.810 -3.198 1.00 31.50 H new ATOM 0 HB3 ARG A 12 20.969 27.117 -2.084 1.00 31.50 H new ATOM 0 HG2 ARG A 12 23.300 26.735 -2.157 1.00 24.14 H new ATOM 0 HG3 ARG A 12 23.114 25.107 -2.776 1.00 24.14 H new ATOM 0 HD2 ARG A 12 23.818 26.393 -4.643 1.00 1.23 H new ATOM 0 HD3 ARG A 12 22.100 26.145 -4.887 1.00 1.23 H new ATOM 0 HE ARG A 12 22.593 28.610 -3.443 1.00 4.54 H new ATOM 0 HH11 ARG A 12 22.680 27.106 -6.635 1.00 40.43 H new ATOM 0 HH12 ARG A 12 22.443 28.635 -7.489 1.00 40.43 H new ATOM 0 HH21 ARG A 12 22.287 30.570 -4.547 1.00 11.15 H new ATOM 0 HH22 ARG A 12 22.222 30.587 -6.312 1.00 11.15 H new ATOM 191 N VAL A 13 22.210 25.580 0.878 1.00 2.50 N ATOM 192 CA VAL A 13 22.483 26.230 2.155 1.00 61.33 C ATOM 193 C VAL A 13 23.343 27.475 1.965 1.00 34.45 C ATOM 194 O VAL A 13 24.319 27.458 1.217 1.00 23.04 O ATOM 195 CB VAL A 13 23.193 25.273 3.131 1.00 71.33 C ATOM 196 CG1 VAL A 13 23.118 25.807 4.553 1.00 52.54 C ATOM 197 CG2 VAL A 13 22.589 23.879 3.044 1.00 53.23 C ATOM 0 H VAL A 13 22.879 24.853 0.623 1.00 2.50 H new ATOM 0 HA VAL A 13 21.520 26.518 2.576 1.00 61.33 H new ATOM 0 HB VAL A 13 24.244 25.208 2.848 1.00 71.33 H new ATOM 0 HG11 VAL A 13 23.625 25.117 5.228 1.00 52.54 H new ATOM 0 HG12 VAL A 13 23.601 26.783 4.601 1.00 52.54 H new ATOM 0 HG13 VAL A 13 22.074 25.904 4.851 1.00 52.54 H new ATOM 0 HG21 VAL A 13 23.103 23.216 3.740 1.00 53.23 H new ATOM 0 HG22 VAL A 13 21.530 23.924 3.300 1.00 53.23 H new ATOM 0 HG23 VAL A 13 22.701 23.497 2.029 1.00 53.23 H new ATOM 207 N GLU A 14 22.972 28.553 2.649 1.00 32.43 N ATOM 208 CA GLU A 14 23.710 29.807 2.556 1.00 74.13 C ATOM 209 C GLU A 14 24.552 30.037 3.807 1.00 64.01 C ATOM 210 O GLU A 14 25.502 30.819 3.794 1.00 51.12 O ATOM 211 CB GLU A 14 22.745 30.978 2.355 1.00 63.24 C ATOM 212 CG GLU A 14 22.936 31.703 1.033 1.00 12.11 C ATOM 213 CD GLU A 14 24.107 32.665 1.059 1.00 5.34 C ATOM 214 OE1 GLU A 14 24.853 32.664 2.061 1.00 21.13 O ATOM 215 OE2 GLU A 14 24.279 33.419 0.079 1.00 13.40 O ATOM 0 H GLU A 14 22.166 28.583 3.273 1.00 32.43 H new ATOM 0 HA GLU A 14 24.378 29.743 1.697 1.00 74.13 H new ATOM 0 HB2 GLU A 14 21.721 30.608 2.413 1.00 63.24 H new ATOM 0 HB3 GLU A 14 22.874 31.688 3.172 1.00 63.24 H new ATOM 0 HG2 GLU A 14 23.090 30.971 0.240 1.00 12.11 H new ATOM 0 HG3 GLU A 14 22.026 32.251 0.789 1.00 12.11 H new ATOM 222 N GLY A 15 24.197 29.349 4.888 1.00 54.31 N ATOM 223 CA GLY A 15 24.929 29.493 6.133 1.00 60.55 C ATOM 224 C GLY A 15 25.841 28.314 6.407 1.00 23.44 C ATOM 225 O GLY A 15 26.473 28.242 7.461 1.00 63.11 O ATOM 0 H GLY A 15 23.416 28.694 4.924 1.00 54.31 H new ATOM 0 HA2 GLY A 15 25.522 30.407 6.099 1.00 60.55 H new ATOM 0 HA3 GLY A 15 24.223 29.601 6.956 1.00 60.55 H new ATOM 229 N MET A 16 25.909 27.386 5.458 1.00 32.33 N ATOM 230 CA MET A 16 26.750 26.204 5.604 1.00 24.32 C ATOM 231 C MET A 16 28.191 26.597 5.916 1.00 12.12 C ATOM 232 O MET A 16 28.954 25.808 6.474 1.00 3.12 O ATOM 233 CB MET A 16 26.705 25.359 4.330 1.00 71.52 C ATOM 234 CG MET A 16 27.110 26.122 3.079 1.00 12.23 C ATOM 235 SD MET A 16 28.853 25.910 2.670 1.00 72.44 S ATOM 236 CE MET A 16 29.118 27.309 1.583 1.00 23.33 C ATOM 0 H MET A 16 25.392 27.430 4.580 1.00 32.33 H new ATOM 0 HA MET A 16 26.364 25.615 6.436 1.00 24.32 H new ATOM 0 HB2 MET A 16 27.364 24.499 4.451 1.00 71.52 H new ATOM 0 HB3 MET A 16 25.695 24.970 4.197 1.00 71.52 H new ATOM 0 HG2 MET A 16 26.501 25.786 2.240 1.00 12.23 H new ATOM 0 HG3 MET A 16 26.900 27.182 3.221 1.00 12.23 H new ATOM 0 HE1 MET A 16 30.173 27.367 1.316 1.00 23.33 H new ATOM 0 HE2 MET A 16 28.521 27.186 0.679 1.00 23.33 H new ATOM 0 HE3 MET A 16 28.821 28.226 2.092 1.00 23.33 H new ATOM 299 N CYS A 21 28.170 23.078 11.441 1.00 41.23 N ATOM 300 CA CYS A 21 26.763 23.409 11.242 1.00 44.21 C ATOM 301 C CYS A 21 25.986 22.198 10.736 1.00 1.34 C ATOM 302 O CYS A 21 24.803 22.037 11.036 1.00 0.23 O ATOM 303 CB CYS A 21 26.626 24.568 10.253 1.00 15.04 C ATOM 304 SG CYS A 21 27.388 24.259 8.643 1.00 11.42 S ATOM 0 HA CYS A 21 26.346 23.710 12.203 1.00 44.21 H new ATOM 0 HB2 CYS A 21 25.568 24.783 10.107 1.00 15.04 H new ATOM 0 HB3 CYS A 21 27.075 25.460 10.690 1.00 15.04 H new ATOM 0 HG CYS A 21 27.977 25.341 8.227 1.00 11.42 H new ATOM 310 N VAL A 22 26.659 21.349 9.966 1.00 52.32 N ATOM 311 CA VAL A 22 26.031 20.153 9.417 1.00 24.25 C ATOM 312 C VAL A 22 25.614 19.194 10.527 1.00 73.14 C ATOM 313 O VAL A 22 24.505 18.659 10.514 1.00 1.10 O ATOM 314 CB VAL A 22 26.976 19.418 8.447 1.00 13.25 C ATOM 315 CG1 VAL A 22 26.371 18.091 8.015 1.00 55.51 C ATOM 316 CG2 VAL A 22 27.284 20.292 7.241 1.00 70.32 C ATOM 0 H VAL A 22 27.639 21.467 9.708 1.00 52.32 H new ATOM 0 HA VAL A 22 25.146 20.481 8.872 1.00 24.25 H new ATOM 0 HB VAL A 22 27.912 19.210 8.965 1.00 13.25 H new ATOM 0 HG11 VAL A 22 27.052 17.586 7.330 1.00 55.51 H new ATOM 0 HG12 VAL A 22 26.206 17.464 8.891 1.00 55.51 H new ATOM 0 HG13 VAL A 22 25.420 18.271 7.514 1.00 55.51 H new ATOM 0 HG21 VAL A 22 27.953 19.758 6.566 1.00 70.32 H new ATOM 0 HG22 VAL A 22 26.357 20.532 6.719 1.00 70.32 H new ATOM 0 HG23 VAL A 22 27.763 21.213 7.572 1.00 70.32 H new ATOM 326 N SER A 23 26.509 18.981 11.486 1.00 51.22 N ATOM 327 CA SER A 23 26.235 18.084 12.602 1.00 72.31 C ATOM 328 C SER A 23 25.045 18.580 13.418 1.00 22.33 C ATOM 329 O SER A 23 24.233 17.788 13.896 1.00 74.12 O ATOM 330 CB SER A 23 27.468 17.960 13.499 1.00 13.13 C ATOM 331 OG SER A 23 28.075 16.687 13.359 1.00 0.51 O ATOM 0 H SER A 23 27.430 19.418 11.512 1.00 51.22 H new ATOM 0 HA SER A 23 25.991 17.102 12.196 1.00 72.31 H new ATOM 0 HB2 SER A 23 28.187 18.739 13.244 1.00 13.13 H new ATOM 0 HB3 SER A 23 27.182 18.118 14.539 1.00 13.13 H new ATOM 0 HG SER A 23 28.861 16.634 13.941 1.00 0.51 H new ATOM 337 N SER A 24 24.950 19.896 13.574 1.00 3.33 N ATOM 338 CA SER A 24 23.863 20.499 14.336 1.00 51.41 C ATOM 339 C SER A 24 22.528 20.305 13.624 1.00 73.22 C ATOM 340 O SER A 24 21.517 19.989 14.252 1.00 21.33 O ATOM 341 CB SER A 24 24.127 21.991 14.549 1.00 4.12 C ATOM 342 OG SER A 24 23.149 22.566 15.397 1.00 13.52 O ATOM 0 H SER A 24 25.613 20.565 13.183 1.00 3.33 H new ATOM 0 HA SER A 24 23.814 20.004 15.306 1.00 51.41 H new ATOM 0 HB2 SER A 24 25.117 22.130 14.984 1.00 4.12 H new ATOM 0 HB3 SER A 24 24.126 22.504 13.588 1.00 4.12 H new ATOM 0 HG SER A 24 23.341 23.519 15.518 1.00 13.52 H new ATOM 348 N ILE A 25 22.532 20.496 12.309 1.00 44.10 N ATOM 349 CA ILE A 25 21.323 20.341 11.511 1.00 73.14 C ATOM 350 C ILE A 25 20.859 18.888 11.492 1.00 43.23 C ATOM 351 O ILE A 25 19.664 18.607 11.574 1.00 2.15 O ATOM 352 CB ILE A 25 21.539 20.818 10.062 1.00 31.03 C ATOM 353 CG1 ILE A 25 21.996 22.278 10.046 1.00 23.01 C ATOM 354 CG2 ILE A 25 20.262 20.648 9.253 1.00 42.14 C ATOM 355 CD1 ILE A 25 22.875 22.623 8.864 1.00 33.10 C ATOM 0 H ILE A 25 23.360 20.758 11.774 1.00 44.10 H new ATOM 0 HA ILE A 25 20.556 20.959 11.978 1.00 73.14 H new ATOM 0 HB ILE A 25 22.319 20.208 9.606 1.00 31.03 H new ATOM 0 HG12 ILE A 25 21.119 22.925 10.037 1.00 23.01 H new ATOM 0 HG13 ILE A 25 22.539 22.490 10.967 1.00 23.01 H new ATOM 0 HG21 ILE A 25 20.430 20.989 8.232 1.00 42.14 H new ATOM 0 HG22 ILE A 25 19.976 19.596 9.242 1.00 42.14 H new ATOM 0 HG23 ILE A 25 19.464 21.236 9.705 1.00 42.14 H new ATOM 0 HD11 ILE A 25 23.161 23.673 8.918 1.00 33.10 H new ATOM 0 HD12 ILE A 25 23.770 22.002 8.883 1.00 33.10 H new ATOM 0 HD13 ILE A 25 22.328 22.443 7.939 1.00 33.10 H new ATOM 367 N GLU A 26 21.814 17.969 11.384 1.00 50.42 N ATOM 368 CA GLU A 26 21.503 16.545 11.355 1.00 12.12 C ATOM 369 C GLU A 26 20.847 16.105 12.661 1.00 55.32 C ATOM 370 O GLU A 26 19.920 15.296 12.661 1.00 64.43 O ATOM 371 CB GLU A 26 22.773 15.728 11.109 1.00 33.23 C ATOM 372 CG GLU A 26 22.741 14.927 9.819 1.00 74.34 C ATOM 373 CD GLU A 26 23.612 13.687 9.879 1.00 11.25 C ATOM 374 OE1 GLU A 26 24.624 13.710 10.611 1.00 62.23 O ATOM 375 OE2 GLU A 26 23.282 12.695 9.196 1.00 2.34 O ATOM 0 H GLU A 26 22.808 18.185 11.315 1.00 50.42 H new ATOM 0 HA GLU A 26 20.802 16.369 10.539 1.00 12.12 H new ATOM 0 HB2 GLU A 26 23.630 16.402 11.087 1.00 33.23 H new ATOM 0 HB3 GLU A 26 22.924 15.047 11.946 1.00 33.23 H new ATOM 0 HG2 GLU A 26 21.713 14.634 9.603 1.00 74.34 H new ATOM 0 HG3 GLU A 26 23.072 15.559 8.995 1.00 74.34 H new ATOM 382 N GLY A 27 21.335 16.646 13.773 1.00 31.43 N ATOM 383 CA GLY A 27 20.785 16.297 15.070 1.00 23.04 C ATOM 384 C GLY A 27 19.340 16.729 15.223 1.00 64.11 C ATOM 385 O GLY A 27 18.558 16.074 15.912 1.00 11.11 O ATOM 0 H GLY A 27 22.101 17.319 13.799 1.00 31.43 H new ATOM 0 HA2 GLY A 27 20.856 15.219 15.213 1.00 23.04 H new ATOM 0 HA3 GLY A 27 21.385 16.762 15.852 1.00 23.04 H new ATOM 389 N LYS A 28 18.984 17.836 14.580 1.00 63.43 N ATOM 390 CA LYS A 28 17.624 18.356 14.646 1.00 31.15 C ATOM 391 C LYS A 28 16.631 17.362 14.052 1.00 23.44 C ATOM 392 O LYS A 28 15.494 17.255 14.511 1.00 11.31 O ATOM 393 CB LYS A 28 17.530 19.691 13.905 1.00 13.53 C ATOM 394 CG LYS A 28 17.161 20.860 14.802 1.00 15.23 C ATOM 395 CD LYS A 28 15.855 20.608 15.538 1.00 24.34 C ATOM 396 CE LYS A 28 15.340 21.872 16.209 1.00 60.01 C ATOM 397 NZ LYS A 28 15.050 22.946 15.219 1.00 2.11 N ATOM 0 H LYS A 28 19.620 18.391 14.007 1.00 63.43 H new ATOM 0 HA LYS A 28 17.372 18.511 15.695 1.00 31.15 H new ATOM 0 HB2 LYS A 28 18.487 19.899 13.426 1.00 13.53 H new ATOM 0 HB3 LYS A 28 16.788 19.605 13.111 1.00 13.53 H new ATOM 0 HG2 LYS A 28 17.959 21.032 15.524 1.00 15.23 H new ATOM 0 HG3 LYS A 28 17.073 21.766 14.203 1.00 15.23 H new ATOM 0 HD2 LYS A 28 15.107 20.236 14.837 1.00 24.34 H new ATOM 0 HD3 LYS A 28 16.003 19.831 16.288 1.00 24.34 H new ATOM 0 HE2 LYS A 28 14.435 21.642 16.771 1.00 60.01 H new ATOM 0 HE3 LYS A 28 16.079 22.229 16.927 1.00 60.01 H new ATOM 0 HZ1 LYS A 28 14.404 23.643 15.642 1.00 2.11 H new ATOM 0 HZ2 LYS A 28 15.937 23.417 14.948 1.00 2.11 H new ATOM 0 HZ3 LYS A 28 14.607 22.530 14.375 1.00 2.11 H new ATOM 411 N VAL A 29 17.070 16.634 13.030 1.00 73.10 N ATOM 412 CA VAL A 29 16.221 15.646 12.375 1.00 55.21 C ATOM 413 C VAL A 29 15.659 14.649 13.383 1.00 44.24 C ATOM 414 O VAL A 29 14.572 14.104 13.192 1.00 22.11 O ATOM 415 CB VAL A 29 16.991 14.879 11.284 1.00 30.43 C ATOM 416 CG1 VAL A 29 17.677 13.656 11.875 1.00 52.12 C ATOM 417 CG2 VAL A 29 16.056 14.481 10.152 1.00 21.21 C ATOM 0 H VAL A 29 18.009 16.710 12.638 1.00 73.10 H new ATOM 0 HA VAL A 29 15.399 16.192 11.912 1.00 55.21 H new ATOM 0 HB VAL A 29 17.759 15.536 10.876 1.00 30.43 H new ATOM 0 HG11 VAL A 29 18.216 13.126 11.090 1.00 52.12 H new ATOM 0 HG12 VAL A 29 18.378 13.970 12.648 1.00 52.12 H new ATOM 0 HG13 VAL A 29 16.929 12.994 12.311 1.00 52.12 H new ATOM 0 HG21 VAL A 29 16.617 13.940 9.390 1.00 21.21 H new ATOM 0 HG22 VAL A 29 15.264 13.842 10.542 1.00 21.21 H new ATOM 0 HG23 VAL A 29 15.616 15.376 9.712 1.00 21.21 H new ATOM 427 N ARG A 30 16.408 14.416 14.456 1.00 61.14 N ATOM 428 CA ARG A 30 15.986 13.484 15.494 1.00 72.42 C ATOM 429 C ARG A 30 14.734 13.991 16.204 1.00 42.11 C ATOM 430 O ARG A 30 13.973 13.212 16.778 1.00 63.42 O ATOM 431 CB ARG A 30 17.111 13.273 16.509 1.00 40.34 C ATOM 432 CG ARG A 30 16.689 12.471 17.728 1.00 30.34 C ATOM 433 CD ARG A 30 17.862 12.219 18.663 1.00 61.34 C ATOM 434 NE ARG A 30 18.979 11.575 17.977 1.00 44.01 N ATOM 435 CZ ARG A 30 19.004 10.285 17.662 1.00 35.32 C ATOM 436 NH1 ARG A 30 17.976 9.505 17.970 1.00 65.43 N ATOM 437 NH2 ARG A 30 20.056 9.772 17.038 1.00 4.40 N ATOM 0 H ARG A 30 17.310 14.860 14.629 1.00 61.14 H new ATOM 0 HA ARG A 30 15.752 12.532 15.018 1.00 72.42 H new ATOM 0 HB2 ARG A 30 17.940 12.763 16.019 1.00 40.34 H new ATOM 0 HB3 ARG A 30 17.482 14.245 16.835 1.00 40.34 H new ATOM 0 HG2 ARG A 30 15.904 13.006 18.263 1.00 30.34 H new ATOM 0 HG3 ARG A 30 16.265 11.519 17.409 1.00 30.34 H new ATOM 0 HD2 ARG A 30 18.195 13.165 19.090 1.00 61.34 H new ATOM 0 HD3 ARG A 30 17.536 11.592 19.493 1.00 61.34 H new ATOM 0 HE ARG A 30 19.785 12.148 17.726 1.00 44.01 H new ATOM 0 HH11 ARG A 30 17.165 9.896 18.449 1.00 65.43 H new ATOM 0 HH12 ARG A 30 17.997 8.514 17.727 1.00 65.43 H new ATOM 0 HH21 ARG A 30 20.848 10.369 16.799 1.00 4.40 H new ATOM 0 HH22 ARG A 30 20.073 8.781 16.797 1.00 4.40 H new ATOM 451 N LYS A 31 14.527 15.303 16.162 1.00 61.14 N ATOM 452 CA LYS A 31 13.368 15.916 16.800 1.00 43.04 C ATOM 453 C LYS A 31 12.200 16.018 15.824 1.00 63.42 C ATOM 454 O LYS A 31 11.059 16.249 16.227 1.00 65.41 O ATOM 455 CB LYS A 31 13.727 17.307 17.328 1.00 25.41 C ATOM 456 CG LYS A 31 15.002 17.333 18.154 1.00 60.12 C ATOM 457 CD LYS A 31 14.829 16.593 19.470 1.00 42.41 C ATOM 458 CE LYS A 31 16.056 16.740 20.357 1.00 61.12 C ATOM 459 NZ LYS A 31 15.886 16.038 21.659 1.00 22.30 N ATOM 0 H LYS A 31 15.147 15.963 15.692 1.00 61.14 H new ATOM 0 HA LYS A 31 13.067 15.283 17.635 1.00 43.04 H new ATOM 0 HB2 LYS A 31 13.836 17.990 16.485 1.00 25.41 H new ATOM 0 HB3 LYS A 31 12.903 17.680 17.936 1.00 25.41 H new ATOM 0 HG2 LYS A 31 15.814 16.881 17.585 1.00 60.12 H new ATOM 0 HG3 LYS A 31 15.288 18.366 18.351 1.00 60.12 H new ATOM 0 HD2 LYS A 31 13.953 16.977 19.992 1.00 42.41 H new ATOM 0 HD3 LYS A 31 14.645 15.537 19.273 1.00 42.41 H new ATOM 0 HE2 LYS A 31 16.928 16.340 19.840 1.00 61.12 H new ATOM 0 HE3 LYS A 31 16.249 17.797 20.537 1.00 61.12 H new ATOM 0 HZ1 LYS A 31 16.743 16.162 22.235 1.00 22.30 H new ATOM 0 HZ2 LYS A 31 15.069 16.437 22.164 1.00 22.30 H new ATOM 0 HZ3 LYS A 31 15.727 15.024 21.489 1.00 22.30 H new ATOM 473 N LEU A 32 12.491 15.842 14.540 1.00 44.34 N ATOM 474 CA LEU A 32 11.464 15.913 13.506 1.00 65.42 C ATOM 475 C LEU A 32 10.610 14.649 13.500 1.00 13.35 C ATOM 476 O LEU A 32 11.127 13.539 13.613 1.00 23.52 O ATOM 477 CB LEU A 32 12.108 16.112 12.133 1.00 42.34 C ATOM 478 CG LEU A 32 12.271 17.561 11.672 1.00 55.23 C ATOM 479 CD1 LEU A 32 10.919 18.254 11.603 1.00 55.12 C ATOM 480 CD2 LEU A 32 13.211 18.314 12.601 1.00 1.31 C ATOM 0 H LEU A 32 13.429 15.649 14.190 1.00 44.34 H new ATOM 0 HA LEU A 32 10.820 16.764 13.726 1.00 65.42 H new ATOM 0 HB2 LEU A 32 13.092 15.642 12.144 1.00 42.34 H new ATOM 0 HB3 LEU A 32 11.509 15.581 11.393 1.00 42.34 H new ATOM 0 HG LEU A 32 12.706 17.557 10.673 1.00 55.23 H new ATOM 0 HD11 LEU A 32 11.055 19.284 11.273 1.00 55.12 H new ATOM 0 HD12 LEU A 32 10.276 17.728 10.897 1.00 55.12 H new ATOM 0 HD13 LEU A 32 10.456 18.247 12.590 1.00 55.12 H new ATOM 0 HD21 LEU A 32 13.315 19.343 12.257 1.00 1.31 H new ATOM 0 HD22 LEU A 32 12.805 18.308 13.612 1.00 1.31 H new ATOM 0 HD23 LEU A 32 14.188 17.831 12.600 1.00 1.31 H new ATOM 492 N GLN A 33 9.299 14.828 13.367 1.00 45.12 N ATOM 493 CA GLN A 33 8.374 13.702 13.345 1.00 34.12 C ATOM 494 C GLN A 33 8.255 13.122 11.940 1.00 60.42 C ATOM 495 O GLN A 33 8.815 12.067 11.643 1.00 3.33 O ATOM 496 CB GLN A 33 6.996 14.137 13.848 1.00 41.21 C ATOM 497 CG GLN A 33 5.964 13.021 13.838 1.00 40.13 C ATOM 498 CD GLN A 33 4.780 13.313 14.738 1.00 31.22 C ATOM 499 OE1 GLN A 33 4.166 14.377 14.651 1.00 60.33 O ATOM 500 NE2 GLN A 33 4.452 12.367 15.611 1.00 42.03 N ATOM 0 H GLN A 33 8.855 15.741 13.273 1.00 45.12 H new ATOM 0 HA GLN A 33 8.767 12.929 14.005 1.00 34.12 H new ATOM 0 HB2 GLN A 33 7.094 14.521 14.863 1.00 41.21 H new ATOM 0 HB3 GLN A 33 6.636 14.959 13.230 1.00 41.21 H new ATOM 0 HG2 GLN A 33 5.611 12.867 12.818 1.00 40.13 H new ATOM 0 HG3 GLN A 33 6.436 12.092 14.156 1.00 40.13 H new ATOM 0 HE21 GLN A 33 4.988 11.500 15.649 1.00 42.03 H new ATOM 0 HE22 GLN A 33 3.664 12.507 16.243 1.00 42.03 H new ATOM 509 N GLY A 34 7.521 13.818 11.077 1.00 33.11 N ATOM 510 CA GLY A 34 7.341 13.356 9.713 1.00 25.32 C ATOM 511 C GLY A 34 8.658 13.050 9.027 1.00 50.11 C ATOM 512 O GLY A 34 8.870 11.939 8.540 1.00 13.24 O ATOM 0 H GLY A 34 7.048 14.694 11.298 1.00 33.11 H new ATOM 0 HA2 GLY A 34 6.719 12.461 9.715 1.00 25.32 H new ATOM 0 HA3 GLY A 34 6.805 14.115 9.143 1.00 25.32 H new ATOM 516 N VAL A 35 9.546 14.039 8.985 1.00 34.35 N ATOM 517 CA VAL A 35 10.848 13.870 8.353 1.00 44.51 C ATOM 518 C VAL A 35 11.493 12.551 8.764 1.00 13.41 C ATOM 519 O VAL A 35 11.439 12.158 9.929 1.00 13.25 O ATOM 520 CB VAL A 35 11.800 15.028 8.711 1.00 31.51 C ATOM 521 CG1 VAL A 35 12.961 14.523 9.554 1.00 62.32 C ATOM 522 CG2 VAL A 35 12.304 15.712 7.450 1.00 52.34 C ATOM 0 H VAL A 35 9.387 14.965 9.381 1.00 34.35 H new ATOM 0 HA VAL A 35 10.679 13.867 7.276 1.00 44.51 H new ATOM 0 HB VAL A 35 11.248 15.761 9.298 1.00 31.51 H new ATOM 0 HG11 VAL A 35 13.623 15.354 9.797 1.00 62.32 H new ATOM 0 HG12 VAL A 35 12.578 14.083 10.475 1.00 62.32 H new ATOM 0 HG13 VAL A 35 13.516 13.769 8.995 1.00 62.32 H new ATOM 0 HG21 VAL A 35 12.975 16.527 7.722 1.00 52.34 H new ATOM 0 HG22 VAL A 35 12.841 14.990 6.834 1.00 52.34 H new ATOM 0 HG23 VAL A 35 11.458 16.110 6.889 1.00 52.34 H new ATOM 532 N VAL A 36 12.103 11.871 7.799 1.00 43.00 N ATOM 533 CA VAL A 36 12.760 10.596 8.060 1.00 22.14 C ATOM 534 C VAL A 36 14.232 10.796 8.405 1.00 53.31 C ATOM 535 O VAL A 36 14.731 10.243 9.384 1.00 24.34 O ATOM 536 CB VAL A 36 12.652 9.650 6.850 1.00 51.24 C ATOM 537 CG1 VAL A 36 12.926 8.214 7.268 1.00 71.43 C ATOM 538 CG2 VAL A 36 11.282 9.773 6.199 1.00 23.21 C ATOM 0 H VAL A 36 12.156 12.182 6.829 1.00 43.00 H new ATOM 0 HA VAL A 36 12.248 10.145 8.910 1.00 22.14 H new ATOM 0 HB VAL A 36 13.405 9.939 6.117 1.00 51.24 H new ATOM 0 HG11 VAL A 36 12.845 7.560 6.399 1.00 71.43 H new ATOM 0 HG12 VAL A 36 13.931 8.142 7.684 1.00 71.43 H new ATOM 0 HG13 VAL A 36 12.199 7.909 8.021 1.00 71.43 H new ATOM 0 HG21 VAL A 36 11.223 9.098 5.346 1.00 23.21 H new ATOM 0 HG22 VAL A 36 10.510 9.511 6.923 1.00 23.21 H new ATOM 0 HG23 VAL A 36 11.130 10.798 5.862 1.00 23.21 H new ATOM 548 N ARG A 37 14.921 11.592 7.593 1.00 33.14 N ATOM 549 CA ARG A 37 16.336 11.865 7.812 1.00 40.31 C ATOM 550 C ARG A 37 16.807 13.023 6.937 1.00 4.42 C ATOM 551 O ARG A 37 16.197 13.330 5.913 1.00 64.33 O ATOM 552 CB ARG A 37 17.170 10.617 7.517 1.00 52.12 C ATOM 553 CG ARG A 37 17.288 10.300 6.035 1.00 42.00 C ATOM 554 CD ARG A 37 17.765 8.874 5.807 1.00 45.32 C ATOM 555 NE ARG A 37 19.218 8.760 5.911 1.00 53.13 N ATOM 556 CZ ARG A 37 19.910 7.734 5.429 1.00 5.10 C ATOM 557 NH1 ARG A 37 19.287 6.739 4.813 1.00 13.41 N ATOM 558 NH2 ARG A 37 21.230 7.702 5.563 1.00 63.04 N ATOM 0 H ARG A 37 14.522 12.059 6.778 1.00 33.14 H new ATOM 0 HA ARG A 37 16.469 12.144 8.857 1.00 40.31 H new ATOM 0 HB2 ARG A 37 18.169 10.751 7.932 1.00 52.12 H new ATOM 0 HB3 ARG A 37 16.725 9.763 8.028 1.00 52.12 H new ATOM 0 HG2 ARG A 37 16.321 10.443 5.553 1.00 42.00 H new ATOM 0 HG3 ARG A 37 17.983 10.997 5.567 1.00 42.00 H new ATOM 0 HD2 ARG A 37 17.296 8.214 6.537 1.00 45.32 H new ATOM 0 HD3 ARG A 37 17.445 8.538 4.821 1.00 45.32 H new ATOM 0 HE ARG A 37 19.728 9.509 6.379 1.00 53.13 H new ATOM 0 HH11 ARG A 37 18.273 6.760 4.708 1.00 13.41 H new ATOM 0 HH12 ARG A 37 19.822 5.953 4.444 1.00 13.41 H new ATOM 0 HH21 ARG A 37 21.713 8.465 6.036 1.00 63.04 H new ATOM 0 HH22 ARG A 37 21.761 6.914 5.193 1.00 63.04 H new ATOM 572 N VAL A 38 17.897 13.664 7.349 1.00 12.12 N ATOM 573 CA VAL A 38 18.451 14.788 6.604 1.00 74.05 C ATOM 574 C VAL A 38 19.932 14.578 6.312 1.00 22.43 C ATOM 575 O VAL A 38 20.730 14.357 7.223 1.00 24.13 O ATOM 576 CB VAL A 38 18.272 16.112 7.370 1.00 42.25 C ATOM 577 CG1 VAL A 38 19.001 16.060 8.704 1.00 42.15 C ATOM 578 CG2 VAL A 38 18.762 17.283 6.530 1.00 31.24 C ATOM 0 H VAL A 38 18.414 13.424 8.195 1.00 12.12 H new ATOM 0 HA VAL A 38 17.903 14.845 5.663 1.00 74.05 H new ATOM 0 HB VAL A 38 17.210 16.256 7.569 1.00 42.25 H new ATOM 0 HG11 VAL A 38 18.863 17.004 9.231 1.00 42.15 H new ATOM 0 HG12 VAL A 38 18.599 15.246 9.307 1.00 42.15 H new ATOM 0 HG13 VAL A 38 20.064 15.893 8.531 1.00 42.15 H new ATOM 0 HG21 VAL A 38 18.628 18.211 7.086 1.00 31.24 H new ATOM 0 HG22 VAL A 38 19.819 17.148 6.298 1.00 31.24 H new ATOM 0 HG23 VAL A 38 18.191 17.330 5.603 1.00 31.24 H new ATOM 588 N LYS A 39 20.294 14.648 5.036 1.00 64.11 N ATOM 589 CA LYS A 39 21.681 14.467 4.622 1.00 11.24 C ATOM 590 C LYS A 39 22.240 15.751 4.017 1.00 72.22 C ATOM 591 O LYS A 39 21.700 16.276 3.043 1.00 15.44 O ATOM 592 CB LYS A 39 21.788 13.324 3.610 1.00 10.41 C ATOM 593 CG LYS A 39 23.212 13.037 3.166 1.00 74.12 C ATOM 594 CD LYS A 39 23.266 12.616 1.707 1.00 42.54 C ATOM 595 CE LYS A 39 22.803 11.179 1.523 1.00 50.40 C ATOM 596 NZ LYS A 39 21.325 11.088 1.370 1.00 55.51 N ATOM 0 H LYS A 39 19.646 14.829 4.269 1.00 64.11 H new ATOM 0 HA LYS A 39 22.268 14.217 5.506 1.00 11.24 H new ATOM 0 HB2 LYS A 39 21.364 12.421 4.048 1.00 10.41 H new ATOM 0 HB3 LYS A 39 21.185 13.567 2.735 1.00 10.41 H new ATOM 0 HG2 LYS A 39 23.826 13.926 3.312 1.00 74.12 H new ATOM 0 HG3 LYS A 39 23.637 12.250 3.789 1.00 74.12 H new ATOM 0 HD2 LYS A 39 22.639 13.280 1.112 1.00 42.54 H new ATOM 0 HD3 LYS A 39 24.285 12.721 1.334 1.00 42.54 H new ATOM 0 HE2 LYS A 39 23.286 10.751 0.644 1.00 50.40 H new ATOM 0 HE3 LYS A 39 23.117 10.584 2.381 1.00 50.40 H new ATOM 0 HZ1 LYS A 39 21.078 10.184 0.920 1.00 55.51 H new ATOM 0 HZ2 LYS A 39 20.875 11.144 2.306 1.00 55.51 H new ATOM 0 HZ3 LYS A 39 20.988 11.873 0.777 1.00 55.51 H new ATOM 610 N VAL A 40 23.326 16.250 4.598 1.00 12.23 N ATOM 611 CA VAL A 40 23.959 17.471 4.114 1.00 25.21 C ATOM 612 C VAL A 40 25.335 17.179 3.524 1.00 14.31 C ATOM 613 O VAL A 40 26.113 16.409 4.087 1.00 14.31 O ATOM 614 CB VAL A 40 24.106 18.512 5.240 1.00 61.40 C ATOM 615 CG1 VAL A 40 24.579 19.843 4.678 1.00 42.51 C ATOM 616 CG2 VAL A 40 22.792 18.676 5.988 1.00 74.13 C ATOM 0 H VAL A 40 23.786 15.828 5.405 1.00 12.23 H new ATOM 0 HA VAL A 40 23.311 17.877 3.337 1.00 25.21 H new ATOM 0 HB VAL A 40 24.857 18.156 5.945 1.00 61.40 H new ATOM 0 HG11 VAL A 40 24.677 20.566 5.488 1.00 42.51 H new ATOM 0 HG12 VAL A 40 25.545 19.710 4.192 1.00 42.51 H new ATOM 0 HG13 VAL A 40 23.854 20.209 3.951 1.00 42.51 H new ATOM 0 HG21 VAL A 40 22.914 19.415 6.780 1.00 74.13 H new ATOM 0 HG22 VAL A 40 22.019 19.010 5.296 1.00 74.13 H new ATOM 0 HG23 VAL A 40 22.500 17.721 6.425 1.00 74.13 H new ATOM 626 N SER A 41 25.628 17.801 2.386 1.00 21.43 N ATOM 627 CA SER A 41 26.909 17.606 1.717 1.00 30.41 C ATOM 628 C SER A 41 27.754 18.874 1.782 1.00 43.03 C ATOM 629 O SER A 41 27.467 19.861 1.103 1.00 62.24 O ATOM 630 CB SER A 41 26.690 17.199 0.259 1.00 73.13 C ATOM 631 OG SER A 41 27.907 16.802 -0.349 1.00 1.53 O ATOM 0 H SER A 41 24.996 18.444 1.909 1.00 21.43 H new ATOM 0 HA SER A 41 27.443 16.808 2.233 1.00 30.41 H new ATOM 0 HB2 SER A 41 25.972 16.380 0.211 1.00 73.13 H new ATOM 0 HB3 SER A 41 26.259 18.034 -0.294 1.00 73.13 H new ATOM 0 HG SER A 41 27.739 16.545 -1.280 1.00 1.53 H new ATOM 637 N LEU A 42 28.798 18.841 2.603 1.00 71.51 N ATOM 638 CA LEU A 42 29.687 19.987 2.758 1.00 72.14 C ATOM 639 C LEU A 42 30.471 20.245 1.475 1.00 20.20 C ATOM 640 O LEU A 42 30.829 21.383 1.173 1.00 52.23 O ATOM 641 CB LEU A 42 30.652 19.755 3.921 1.00 2.24 C ATOM 642 CG LEU A 42 31.853 18.856 3.628 1.00 65.30 C ATOM 643 CD1 LEU A 42 32.890 18.972 4.734 1.00 5.43 C ATOM 644 CD2 LEU A 42 31.409 17.410 3.461 1.00 20.14 C ATOM 0 H LEU A 42 29.050 18.033 3.172 1.00 71.51 H new ATOM 0 HA LEU A 42 29.076 20.864 2.971 1.00 72.14 H new ATOM 0 HB2 LEU A 42 31.022 20.723 4.258 1.00 2.24 H new ATOM 0 HB3 LEU A 42 30.093 19.321 4.750 1.00 2.24 H new ATOM 0 HG LEU A 42 32.309 19.186 2.695 1.00 65.30 H new ATOM 0 HD11 LEU A 42 33.737 18.325 4.508 1.00 5.43 H new ATOM 0 HD12 LEU A 42 33.231 20.005 4.806 1.00 5.43 H new ATOM 0 HD13 LEU A 42 32.446 18.670 5.682 1.00 5.43 H new ATOM 0 HD21 LEU A 42 32.277 16.785 3.253 1.00 20.14 H new ATOM 0 HD22 LEU A 42 30.927 17.069 4.377 1.00 20.14 H new ATOM 0 HD23 LEU A 42 30.704 17.339 2.633 1.00 20.14 H new ATOM 656 N SER A 43 30.733 19.180 0.723 1.00 1.35 N ATOM 657 CA SER A 43 31.476 19.291 -0.526 1.00 43.12 C ATOM 658 C SER A 43 30.635 19.976 -1.599 1.00 64.14 C ATOM 659 O SER A 43 31.164 20.663 -2.472 1.00 74.05 O ATOM 660 CB SER A 43 31.912 17.906 -1.010 1.00 14.52 C ATOM 661 OG SER A 43 32.835 18.007 -2.080 1.00 4.13 O ATOM 0 H SER A 43 30.442 18.231 0.958 1.00 1.35 H new ATOM 0 HA SER A 43 32.362 19.898 -0.340 1.00 43.12 H new ATOM 0 HB2 SER A 43 32.365 17.355 -0.186 1.00 14.52 H new ATOM 0 HB3 SER A 43 31.039 17.338 -1.331 1.00 14.52 H new ATOM 0 HG SER A 43 33.099 17.109 -2.370 1.00 4.13 H new ATOM 667 N ASN A 44 29.322 19.782 -1.526 1.00 45.45 N ATOM 668 CA ASN A 44 28.407 20.380 -2.492 1.00 0.45 C ATOM 669 C ASN A 44 27.726 21.613 -1.904 1.00 32.41 C ATOM 670 O ASN A 44 26.935 22.275 -2.575 1.00 1.21 O ATOM 671 CB ASN A 44 27.353 19.360 -2.926 1.00 62.23 C ATOM 672 CG ASN A 44 26.818 19.639 -4.317 1.00 73.34 C ATOM 673 OD1 ASN A 44 26.931 18.656 -5.203 1.00 73.01 O flip ATOM 674 ND2 ASN A 44 26.308 20.725 -4.592 1.00 23.41 N flip ATOM 0 H ASN A 44 28.868 19.216 -0.809 1.00 45.45 H new ATOM 0 HA ASN A 44 28.986 20.687 -3.363 1.00 0.45 H new ATOM 0 HB2 ASN A 44 27.786 18.360 -2.900 1.00 62.23 H new ATOM 0 HB3 ASN A 44 26.528 19.368 -2.214 1.00 62.23 H new ATOM 0 HD21 ASN A 44 26.242 21.452 -3.880 1.00 23.41 H new ATOM 0 HD22 ASN A 44 25.952 20.898 -5.532 1.00 23.41 H new ATOM 681 N GLN A 45 28.039 21.913 -0.648 1.00 23.33 N ATOM 682 CA GLN A 45 27.457 23.065 0.030 1.00 42.21 C ATOM 683 C GLN A 45 25.938 23.065 -0.103 1.00 72.30 C ATOM 684 O GLN A 45 25.324 24.110 -0.313 1.00 10.23 O ATOM 685 CB GLN A 45 28.031 24.363 -0.542 1.00 34.11 C ATOM 686 CG GLN A 45 29.546 24.356 -0.667 1.00 34.35 C ATOM 687 CD GLN A 45 30.081 25.600 -1.347 1.00 61.24 C ATOM 688 OE1 GLN A 45 30.975 26.269 -0.829 1.00 64.01 O ATOM 689 NE2 GLN A 45 29.536 25.917 -2.516 1.00 33.21 N ATOM 0 H GLN A 45 28.692 21.374 -0.079 1.00 23.33 H new ATOM 0 HA GLN A 45 27.710 22.999 1.088 1.00 42.21 H new ATOM 0 HB2 GLN A 45 27.595 24.541 -1.525 1.00 34.11 H new ATOM 0 HB3 GLN A 45 27.731 25.195 0.095 1.00 34.11 H new ATOM 0 HG2 GLN A 45 29.988 24.270 0.326 1.00 34.35 H new ATOM 0 HG3 GLN A 45 29.856 23.476 -1.231 1.00 34.35 H new ATOM 0 HE21 GLN A 45 28.797 25.334 -2.909 1.00 33.21 H new ATOM 0 HE22 GLN A 45 29.856 26.743 -3.021 1.00 33.21 H new ATOM 698 N GLU A 46 25.338 21.885 0.020 1.00 22.41 N ATOM 699 CA GLU A 46 23.890 21.749 -0.088 1.00 4.22 C ATOM 700 C GLU A 46 23.334 20.919 1.065 1.00 21.33 C ATOM 701 O GLU A 46 24.077 20.228 1.761 1.00 23.25 O ATOM 702 CB GLU A 46 23.514 21.104 -1.423 1.00 43.03 C ATOM 703 CG GLU A 46 23.569 19.586 -1.403 1.00 21.34 C ATOM 704 CD GLU A 46 23.981 18.998 -2.738 1.00 43.55 C ATOM 705 OE1 GLU A 46 23.711 19.637 -3.777 1.00 13.02 O ATOM 706 OE2 GLU A 46 24.575 17.900 -2.745 1.00 21.31 O ATOM 0 H GLU A 46 25.832 21.010 0.194 1.00 22.41 H new ATOM 0 HA GLU A 46 23.453 22.746 -0.039 1.00 4.22 H new ATOM 0 HB2 GLU A 46 22.507 21.419 -1.698 1.00 43.03 H new ATOM 0 HB3 GLU A 46 24.186 21.473 -2.197 1.00 43.03 H new ATOM 0 HG2 GLU A 46 24.272 19.262 -0.635 1.00 21.34 H new ATOM 0 HG3 GLU A 46 22.590 19.195 -1.125 1.00 21.34 H new ATOM 713 N ALA A 47 22.022 20.993 1.261 1.00 73.33 N ATOM 714 CA ALA A 47 21.365 20.248 2.328 1.00 60.55 C ATOM 715 C ALA A 47 20.155 19.485 1.800 1.00 74.22 C ATOM 716 O ALA A 47 19.267 20.065 1.173 1.00 25.34 O ATOM 717 CB ALA A 47 20.951 21.187 3.450 1.00 13.31 C ATOM 0 H ALA A 47 21.393 21.562 0.695 1.00 73.33 H new ATOM 0 HA ALA A 47 22.076 19.522 2.721 1.00 60.55 H new ATOM 0 HB1 ALA A 47 20.462 20.617 4.240 1.00 13.31 H new ATOM 0 HB2 ALA A 47 21.834 21.683 3.854 1.00 13.31 H new ATOM 0 HB3 ALA A 47 20.260 21.936 3.062 1.00 13.31 H new ATOM 723 N VAL A 48 20.125 18.181 2.056 1.00 33.22 N ATOM 724 CA VAL A 48 19.023 17.338 1.607 1.00 14.51 C ATOM 725 C VAL A 48 18.142 16.916 2.777 1.00 34.04 C ATOM 726 O VAL A 48 18.634 16.411 3.787 1.00 13.52 O ATOM 727 CB VAL A 48 19.537 16.079 0.885 1.00 31.01 C ATOM 728 CG1 VAL A 48 18.385 15.330 0.232 1.00 23.44 C ATOM 729 CG2 VAL A 48 20.594 16.450 -0.144 1.00 70.32 C ATOM 0 H VAL A 48 20.852 17.685 2.572 1.00 33.22 H new ATOM 0 HA VAL A 48 18.434 17.933 0.909 1.00 14.51 H new ATOM 0 HB VAL A 48 19.996 15.420 1.622 1.00 31.01 H new ATOM 0 HG11 VAL A 48 18.768 14.443 -0.273 1.00 23.44 H new ATOM 0 HG12 VAL A 48 17.666 15.031 0.995 1.00 23.44 H new ATOM 0 HG13 VAL A 48 17.895 15.978 -0.494 1.00 23.44 H new ATOM 0 HG21 VAL A 48 20.946 15.548 -0.645 1.00 70.32 H new ATOM 0 HG22 VAL A 48 20.163 17.129 -0.880 1.00 70.32 H new ATOM 0 HG23 VAL A 48 21.431 16.939 0.354 1.00 70.32 H new ATOM 739 N ILE A 49 16.837 17.125 2.634 1.00 23.25 N ATOM 740 CA ILE A 49 15.887 16.764 3.679 1.00 23.14 C ATOM 741 C ILE A 49 14.908 15.703 3.189 1.00 13.03 C ATOM 742 O ILE A 49 14.125 15.942 2.269 1.00 62.33 O ATOM 743 CB ILE A 49 15.095 17.991 4.169 1.00 64.13 C ATOM 744 CG1 ILE A 49 16.050 19.066 4.691 1.00 3.22 C ATOM 745 CG2 ILE A 49 14.104 17.585 5.249 1.00 51.12 C ATOM 746 CD1 ILE A 49 15.783 20.441 4.119 1.00 22.15 C ATOM 0 H ILE A 49 16.414 17.542 1.805 1.00 23.25 H new ATOM 0 HA ILE A 49 16.469 16.363 4.509 1.00 23.14 H new ATOM 0 HB ILE A 49 14.537 18.404 3.329 1.00 64.13 H new ATOM 0 HG12 ILE A 49 15.973 19.112 5.777 1.00 3.22 H new ATOM 0 HG13 ILE A 49 17.074 18.776 4.456 1.00 3.22 H new ATOM 0 HG21 ILE A 49 13.552 18.463 5.585 1.00 51.12 H new ATOM 0 HG22 ILE A 49 13.407 16.851 4.846 1.00 51.12 H new ATOM 0 HG23 ILE A 49 14.642 17.150 6.091 1.00 51.12 H new ATOM 0 HD11 ILE A 49 16.497 21.152 4.533 1.00 22.15 H new ATOM 0 HD12 ILE A 49 15.888 20.411 3.035 1.00 22.15 H new ATOM 0 HD13 ILE A 49 14.771 20.752 4.377 1.00 22.15 H new ATOM 758 N THR A 50 14.955 14.529 3.812 1.00 55.22 N ATOM 759 CA THR A 50 14.071 13.431 3.440 1.00 2.20 C ATOM 760 C THR A 50 12.872 13.349 4.377 1.00 12.02 C ATOM 761 O THR A 50 13.028 13.196 5.589 1.00 52.30 O ATOM 762 CB THR A 50 14.814 12.082 3.456 1.00 4.14 C ATOM 763 OG1 THR A 50 15.929 12.126 2.558 1.00 33.31 O ATOM 764 CG2 THR A 50 13.883 10.946 3.062 1.00 53.11 C ATOM 0 H THR A 50 15.596 14.314 4.576 1.00 55.22 H new ATOM 0 HA THR A 50 13.724 13.634 2.427 1.00 2.20 H new ATOM 0 HB THR A 50 15.172 11.902 4.470 1.00 4.14 H new ATOM 0 HG1 THR A 50 16.397 11.265 2.575 1.00 33.31 H new ATOM 0 HG21 THR A 50 14.431 10.004 3.081 1.00 53.11 H new ATOM 0 HG22 THR A 50 13.052 10.896 3.765 1.00 53.11 H new ATOM 0 HG23 THR A 50 13.499 11.122 2.057 1.00 53.11 H new ATOM 772 N TYR A 51 11.675 13.451 3.809 1.00 23.43 N ATOM 773 CA TYR A 51 10.449 13.389 4.595 1.00 14.40 C ATOM 774 C TYR A 51 9.402 12.520 3.905 1.00 63.42 C ATOM 775 O TYR A 51 9.623 12.024 2.800 1.00 23.44 O ATOM 776 CB TYR A 51 9.891 14.796 4.819 1.00 21.03 C ATOM 777 CG TYR A 51 9.063 15.311 3.664 1.00 60.43 C ATOM 778 CD1 TYR A 51 9.609 15.429 2.391 1.00 13.12 C ATOM 779 CD2 TYR A 51 7.736 15.679 3.844 1.00 13.10 C ATOM 780 CE1 TYR A 51 8.856 15.899 1.332 1.00 2.43 C ATOM 781 CE2 TYR A 51 6.975 16.149 2.791 1.00 64.03 C ATOM 782 CZ TYR A 51 7.540 16.258 1.537 1.00 21.50 C ATOM 783 OH TYR A 51 6.786 16.726 0.486 1.00 44.55 O ATOM 0 H TYR A 51 11.528 13.577 2.808 1.00 23.43 H new ATOM 0 HA TYR A 51 10.689 12.941 5.559 1.00 14.40 H new ATOM 0 HB2 TYR A 51 9.280 14.796 5.721 1.00 21.03 H new ATOM 0 HB3 TYR A 51 10.719 15.482 4.995 1.00 21.03 H new ATOM 0 HD1 TYR A 51 10.639 15.149 2.227 1.00 13.12 H new ATOM 0 HD2 TYR A 51 7.291 15.596 4.825 1.00 13.10 H new ATOM 0 HE1 TYR A 51 9.295 15.985 0.349 1.00 2.43 H new ATOM 0 HE2 TYR A 51 5.944 16.429 2.949 1.00 64.03 H new ATOM 0 HH TYR A 51 6.014 16.137 0.349 1.00 44.55 H new ATOM 793 N GLN A 52 8.263 12.340 4.565 1.00 54.53 N ATOM 794 CA GLN A 52 7.182 11.531 4.015 1.00 35.14 C ATOM 795 C GLN A 52 5.897 12.344 3.900 1.00 53.52 C ATOM 796 O GLN A 52 5.514 13.079 4.811 1.00 61.20 O ATOM 797 CB GLN A 52 6.942 10.300 4.891 1.00 24.40 C ATOM 798 CG GLN A 52 8.124 9.344 4.933 1.00 2.32 C ATOM 799 CD GLN A 52 7.702 7.890 4.861 1.00 10.13 C ATOM 800 OE1 GLN A 52 6.923 7.549 3.842 1.00 11.41 O flip ATOM 801 NE2 GLN A 52 8.072 7.081 5.713 1.00 54.44 N flip ATOM 0 H GLN A 52 8.065 12.743 5.481 1.00 54.53 H new ATOM 0 HA GLN A 52 7.477 11.207 3.017 1.00 35.14 H new ATOM 0 HB2 GLN A 52 6.712 10.625 5.906 1.00 24.40 H new ATOM 0 HB3 GLN A 52 6.066 9.766 4.521 1.00 24.40 H new ATOM 0 HG2 GLN A 52 8.795 9.565 4.103 1.00 2.32 H new ATOM 0 HG3 GLN A 52 8.688 9.510 5.851 1.00 2.32 H new ATOM 0 HE21 GLN A 52 8.671 7.386 6.480 1.00 54.44 H new ATOM 0 HE22 GLN A 52 7.779 6.106 5.651 1.00 54.44 H new ATOM 810 N PRO A 53 5.214 12.213 2.753 1.00 14.00 N ATOM 811 CA PRO A 53 3.961 12.928 2.491 1.00 2.42 C ATOM 812 C PRO A 53 2.810 12.415 3.350 1.00 42.52 C ATOM 813 O PRO A 53 1.821 13.117 3.563 1.00 3.41 O ATOM 814 CB PRO A 53 3.693 12.644 1.011 1.00 33.53 C ATOM 815 CG PRO A 53 4.395 11.358 0.740 1.00 73.04 C ATOM 816 CD PRO A 53 5.611 11.355 1.624 1.00 50.41 C ATOM 0 HA PRO A 53 4.040 13.989 2.727 1.00 2.42 H new ATOM 0 HB2 PRO A 53 2.625 12.562 0.811 1.00 33.53 H new ATOM 0 HB3 PRO A 53 4.075 13.445 0.378 1.00 33.53 H new ATOM 0 HG2 PRO A 53 3.750 10.507 0.961 1.00 73.04 H new ATOM 0 HG3 PRO A 53 4.676 11.281 -0.310 1.00 73.04 H new ATOM 0 HD2 PRO A 53 5.865 10.348 1.955 1.00 50.41 H new ATOM 0 HD3 PRO A 53 6.485 11.751 1.107 1.00 50.41 H new ATOM 824 N TYR A 54 2.945 11.188 3.840 1.00 4.42 N ATOM 825 CA TYR A 54 1.915 10.581 4.674 1.00 23.13 C ATOM 826 C TYR A 54 2.006 11.090 6.110 1.00 65.33 C ATOM 827 O TYR A 54 1.077 10.922 6.901 1.00 64.11 O ATOM 828 CB TYR A 54 2.045 9.057 4.652 1.00 32.04 C ATOM 829 CG TYR A 54 1.346 8.373 5.806 1.00 51.23 C ATOM 830 CD1 TYR A 54 1.989 8.191 7.024 1.00 43.12 C ATOM 831 CD2 TYR A 54 0.043 7.909 5.677 1.00 31.53 C ATOM 832 CE1 TYR A 54 1.355 7.566 8.080 1.00 1.32 C ATOM 833 CE2 TYR A 54 -0.600 7.284 6.729 1.00 44.03 C ATOM 834 CZ TYR A 54 0.061 7.115 7.928 1.00 54.01 C ATOM 835 OH TYR A 54 -0.575 6.492 8.977 1.00 15.12 O ATOM 0 H TYR A 54 3.758 10.594 3.674 1.00 4.42 H new ATOM 0 HA TYR A 54 0.943 10.862 4.269 1.00 23.13 H new ATOM 0 HB2 TYR A 54 1.636 8.679 3.715 1.00 32.04 H new ATOM 0 HB3 TYR A 54 3.102 8.791 4.669 1.00 32.04 H new ATOM 0 HD1 TYR A 54 3.002 8.544 7.147 1.00 43.12 H new ATOM 0 HD2 TYR A 54 -0.476 8.039 4.739 1.00 31.53 H new ATOM 0 HE1 TYR A 54 1.870 7.431 9.020 1.00 1.32 H new ATOM 0 HE2 TYR A 54 -1.614 6.930 6.613 1.00 44.03 H new ATOM 0 HH TYR A 54 -1.481 6.237 8.705 1.00 15.12 H new ATOM 845 N LEU A 55 3.133 11.713 6.439 1.00 75.11 N ATOM 846 CA LEU A 55 3.347 12.248 7.779 1.00 42.11 C ATOM 847 C LEU A 55 3.304 13.773 7.770 1.00 64.24 C ATOM 848 O LEU A 55 2.325 14.379 8.206 1.00 70.44 O ATOM 849 CB LEU A 55 4.690 11.768 8.332 1.00 32.44 C ATOM 850 CG LEU A 55 4.863 10.253 8.452 1.00 2.11 C ATOM 851 CD1 LEU A 55 6.292 9.909 8.841 1.00 65.52 C ATOM 852 CD2 LEU A 55 3.881 9.682 9.464 1.00 12.35 C ATOM 0 H LEU A 55 3.912 11.860 5.797 1.00 75.11 H new ATOM 0 HA LEU A 55 2.545 11.884 8.421 1.00 42.11 H new ATOM 0 HB2 LEU A 55 5.483 12.155 7.692 1.00 32.44 H new ATOM 0 HB3 LEU A 55 4.833 12.209 9.318 1.00 32.44 H new ATOM 0 HG LEU A 55 4.654 9.805 7.481 1.00 2.11 H new ATOM 0 HD11 LEU A 55 6.397 8.827 8.922 1.00 65.52 H new ATOM 0 HD12 LEU A 55 6.977 10.284 8.080 1.00 65.52 H new ATOM 0 HD13 LEU A 55 6.529 10.369 9.800 1.00 65.52 H new ATOM 0 HD21 LEU A 55 4.019 8.603 9.536 1.00 12.35 H new ATOM 0 HD22 LEU A 55 4.058 10.136 10.439 1.00 12.35 H new ATOM 0 HD23 LEU A 55 2.862 9.897 9.143 1.00 12.35 H new ATOM 864 N ILE A 56 4.371 14.386 7.268 1.00 10.43 N ATOM 865 CA ILE A 56 4.453 15.840 7.199 1.00 3.02 C ATOM 866 C ILE A 56 4.580 16.315 5.756 1.00 43.42 C ATOM 867 O ILE A 56 5.047 15.577 4.888 1.00 14.44 O ATOM 868 CB ILE A 56 5.647 16.376 8.011 1.00 23.42 C ATOM 869 CG1 ILE A 56 5.555 17.896 8.153 1.00 51.34 C ATOM 870 CG2 ILE A 56 6.958 15.978 7.350 1.00 45.43 C ATOM 871 CD1 ILE A 56 6.706 18.502 8.924 1.00 1.43 C ATOM 0 H ILE A 56 5.190 13.899 6.903 1.00 10.43 H new ATOM 0 HA ILE A 56 3.529 16.229 7.627 1.00 3.02 H new ATOM 0 HB ILE A 56 5.617 15.935 9.007 1.00 23.42 H new ATOM 0 HG12 ILE A 56 5.518 18.344 7.160 1.00 51.34 H new ATOM 0 HG13 ILE A 56 4.620 18.150 8.652 1.00 51.34 H new ATOM 0 HG21 ILE A 56 7.793 16.364 7.935 1.00 45.43 H new ATOM 0 HG22 ILE A 56 7.024 14.891 7.297 1.00 45.43 H new ATOM 0 HG23 ILE A 56 6.998 16.393 6.343 1.00 45.43 H new ATOM 0 HD11 ILE A 56 6.574 19.582 8.985 1.00 1.43 H new ATOM 0 HD12 ILE A 56 6.731 18.082 9.930 1.00 1.43 H new ATOM 0 HD13 ILE A 56 7.643 18.279 8.414 1.00 1.43 H new ATOM 883 N GLN A 57 4.164 17.553 5.507 1.00 31.13 N ATOM 884 CA GLN A 57 4.232 18.127 4.169 1.00 45.12 C ATOM 885 C GLN A 57 5.590 18.779 3.925 1.00 74.21 C ATOM 886 O GLN A 57 6.376 18.995 4.847 1.00 43.31 O ATOM 887 CB GLN A 57 3.117 19.156 3.974 1.00 21.35 C ATOM 888 CG GLN A 57 1.942 18.633 3.164 1.00 42.24 C ATOM 889 CD GLN A 57 1.186 17.529 3.876 1.00 1.44 C ATOM 890 OE1 GLN A 57 1.446 16.345 3.662 1.00 34.12 O ATOM 891 NE2 GLN A 57 0.244 17.913 4.730 1.00 22.43 N ATOM 0 H GLN A 57 3.776 18.177 6.215 1.00 31.13 H new ATOM 0 HA GLN A 57 4.101 17.320 3.448 1.00 45.12 H new ATOM 0 HB2 GLN A 57 2.758 19.481 4.951 1.00 21.35 H new ATOM 0 HB3 GLN A 57 3.528 20.035 3.477 1.00 21.35 H new ATOM 0 HG2 GLN A 57 1.259 19.455 2.949 1.00 42.24 H new ATOM 0 HG3 GLN A 57 2.304 18.260 2.206 1.00 42.24 H new ATOM 0 HE21 GLN A 57 0.062 18.906 4.876 1.00 22.43 H new ATOM 0 HE22 GLN A 57 -0.298 17.215 5.240 1.00 22.43 H new ATOM 900 N PRO A 58 5.873 19.099 2.654 1.00 53.54 N ATOM 901 CA PRO A 58 7.135 19.731 2.259 1.00 41.41 C ATOM 902 C PRO A 58 7.240 21.172 2.749 1.00 65.44 C ATOM 903 O PRO A 58 8.274 21.584 3.273 1.00 24.21 O ATOM 904 CB PRO A 58 7.090 19.689 0.729 1.00 22.45 C ATOM 905 CG PRO A 58 5.639 19.643 0.394 1.00 4.52 C ATOM 906 CD PRO A 58 4.982 18.870 1.504 1.00 52.43 C ATOM 0 HA PRO A 58 7.998 19.221 2.688 1.00 41.41 H new ATOM 0 HB2 PRO A 58 7.569 20.566 0.295 1.00 22.45 H new ATOM 0 HB3 PRO A 58 7.614 18.815 0.341 1.00 22.45 H new ATOM 0 HG2 PRO A 58 5.224 20.648 0.319 1.00 4.52 H new ATOM 0 HG3 PRO A 58 5.476 19.158 -0.569 1.00 4.52 H new ATOM 0 HD2 PRO A 58 3.972 19.229 1.701 1.00 52.43 H new ATOM 0 HD3 PRO A 58 4.902 17.810 1.263 1.00 52.43 H new ATOM 914 N GLU A 59 6.164 21.932 2.574 1.00 72.40 N ATOM 915 CA GLU A 59 6.137 23.326 2.999 1.00 40.34 C ATOM 916 C GLU A 59 6.326 23.439 4.509 1.00 52.14 C ATOM 917 O GLU A 59 6.955 24.378 4.998 1.00 74.40 O ATOM 918 CB GLU A 59 4.817 23.982 2.588 1.00 10.32 C ATOM 919 CG GLU A 59 4.847 25.500 2.649 1.00 13.23 C ATOM 920 CD GLU A 59 3.464 26.115 2.557 1.00 53.01 C ATOM 921 OE1 GLU A 59 2.776 25.876 1.542 1.00 12.51 O ATOM 922 OE2 GLU A 59 3.069 26.834 3.498 1.00 4.33 O ATOM 0 H GLU A 59 5.300 21.606 2.141 1.00 72.40 H new ATOM 0 HA GLU A 59 6.960 23.845 2.508 1.00 40.34 H new ATOM 0 HB2 GLU A 59 4.568 23.672 1.573 1.00 10.32 H new ATOM 0 HB3 GLU A 59 4.022 23.616 3.237 1.00 10.32 H new ATOM 0 HG2 GLU A 59 5.319 25.813 3.580 1.00 13.23 H new ATOM 0 HG3 GLU A 59 5.465 25.880 1.835 1.00 13.23 H new ATOM 929 N ASP A 60 5.776 22.476 5.241 1.00 45.41 N ATOM 930 CA ASP A 60 5.884 22.466 6.695 1.00 0.22 C ATOM 931 C ASP A 60 7.326 22.225 7.132 1.00 53.32 C ATOM 932 O ASP A 60 7.823 22.873 8.054 1.00 50.32 O ATOM 933 CB ASP A 60 4.972 21.391 7.288 1.00 61.22 C ATOM 934 CG ASP A 60 3.889 21.974 8.174 1.00 52.14 C ATOM 935 OD1 ASP A 60 3.270 22.980 7.769 1.00 50.21 O ATOM 936 OD2 ASP A 60 3.660 21.425 9.272 1.00 64.10 O ATOM 0 H ASP A 60 5.251 21.693 4.851 1.00 45.41 H new ATOM 0 HA ASP A 60 5.570 23.442 7.064 1.00 0.22 H new ATOM 0 HB2 ASP A 60 4.510 20.824 6.480 1.00 61.22 H new ATOM 0 HB3 ASP A 60 5.572 20.689 7.867 1.00 61.22 H new ATOM 941 N LEU A 61 7.992 21.289 6.465 1.00 53.21 N ATOM 942 CA LEU A 61 9.377 20.961 6.784 1.00 11.43 C ATOM 943 C LEU A 61 10.304 22.123 6.442 1.00 63.11 C ATOM 944 O LEU A 61 11.378 22.266 7.027 1.00 41.02 O ATOM 945 CB LEU A 61 9.812 19.706 6.027 1.00 62.22 C ATOM 946 CG LEU A 61 10.550 19.940 4.708 1.00 24.42 C ATOM 947 CD1 LEU A 61 12.045 20.082 4.951 1.00 12.42 C ATOM 948 CD2 LEU A 61 10.273 18.805 3.733 1.00 32.31 C ATOM 0 H LEU A 61 7.595 20.744 5.700 1.00 53.21 H new ATOM 0 HA LEU A 61 9.442 20.772 7.855 1.00 11.43 H new ATOM 0 HB2 LEU A 61 10.455 19.116 6.680 1.00 62.22 H new ATOM 0 HB3 LEU A 61 8.927 19.104 5.823 1.00 62.22 H new ATOM 0 HG LEU A 61 10.184 20.868 4.269 1.00 24.42 H new ATOM 0 HD11 LEU A 61 12.554 20.248 4.001 1.00 12.42 H new ATOM 0 HD12 LEU A 61 12.227 20.929 5.613 1.00 12.42 H new ATOM 0 HD13 LEU A 61 12.427 19.171 5.413 1.00 12.42 H new ATOM 0 HD21 LEU A 61 10.806 18.988 2.800 1.00 32.31 H new ATOM 0 HD22 LEU A 61 10.611 17.863 4.165 1.00 32.31 H new ATOM 0 HD23 LEU A 61 9.203 18.749 3.534 1.00 32.31 H new ATOM 960 N ARG A 62 9.881 22.951 5.492 1.00 23.03 N ATOM 961 CA ARG A 62 10.673 24.101 5.073 1.00 65.22 C ATOM 962 C ARG A 62 10.837 25.095 6.218 1.00 0.44 C ATOM 963 O ARG A 62 11.917 25.650 6.423 1.00 51.35 O ATOM 964 CB ARG A 62 10.017 24.790 3.875 1.00 31.40 C ATOM 965 CG ARG A 62 10.759 26.029 3.403 1.00 4.10 C ATOM 966 CD ARG A 62 11.297 25.853 1.991 1.00 34.24 C ATOM 967 NE ARG A 62 10.329 26.272 0.981 1.00 11.01 N ATOM 968 CZ ARG A 62 10.130 27.539 0.635 1.00 41.01 C ATOM 969 NH1 ARG A 62 10.829 28.505 1.214 1.00 13.55 N ATOM 970 NH2 ARG A 62 9.231 27.841 -0.293 1.00 43.32 N ATOM 0 H ARG A 62 8.995 22.847 4.998 1.00 23.03 H new ATOM 0 HA ARG A 62 11.660 23.743 4.782 1.00 65.22 H new ATOM 0 HB2 ARG A 62 9.951 24.080 3.050 1.00 31.40 H new ATOM 0 HB3 ARG A 62 8.997 25.067 4.140 1.00 31.40 H new ATOM 0 HG2 ARG A 62 10.090 26.889 3.434 1.00 4.10 H new ATOM 0 HG3 ARG A 62 11.583 26.242 4.084 1.00 4.10 H new ATOM 0 HD2 ARG A 62 12.213 26.432 1.877 1.00 34.24 H new ATOM 0 HD3 ARG A 62 11.559 24.807 1.830 1.00 34.24 H new ATOM 0 HE ARG A 62 9.775 25.553 0.516 1.00 11.01 H new ATOM 0 HH11 ARG A 62 11.522 28.276 1.927 1.00 13.55 H new ATOM 0 HH12 ARG A 62 10.674 29.477 0.947 1.00 13.55 H new ATOM 0 HH21 ARG A 62 8.692 27.100 -0.741 1.00 43.32 H new ATOM 0 HH22 ARG A 62 9.079 28.814 -0.558 1.00 43.32 H new ATOM 984 N ASP A 63 9.758 25.316 6.962 1.00 65.20 N ATOM 985 CA ASP A 63 9.782 26.243 8.087 1.00 21.04 C ATOM 986 C ASP A 63 10.723 25.746 9.181 1.00 15.20 C ATOM 987 O ASP A 63 11.369 26.540 9.866 1.00 62.42 O ATOM 988 CB ASP A 63 8.373 26.427 8.654 1.00 63.03 C ATOM 989 CG ASP A 63 8.382 27.042 10.040 1.00 62.35 C ATOM 990 OD1 ASP A 63 8.892 28.173 10.184 1.00 31.20 O ATOM 991 OD2 ASP A 63 7.879 26.392 10.979 1.00 15.24 O ATOM 0 H ASP A 63 8.856 24.866 6.806 1.00 65.20 H new ATOM 0 HA ASP A 63 10.149 27.204 7.726 1.00 21.04 H new ATOM 0 HB2 ASP A 63 7.794 27.061 7.982 1.00 63.03 H new ATOM 0 HB3 ASP A 63 7.871 25.460 8.692 1.00 63.03 H new ATOM 996 N HIS A 64 10.793 24.428 9.340 1.00 11.44 N ATOM 997 CA HIS A 64 11.654 23.826 10.352 1.00 61.44 C ATOM 998 C HIS A 64 13.125 24.081 10.035 1.00 34.11 C ATOM 999 O HIS A 64 13.931 24.320 10.934 1.00 63.31 O ATOM 1000 CB HIS A 64 11.394 22.322 10.443 1.00 73.31 C ATOM 1001 CG HIS A 64 11.573 21.765 11.822 1.00 44.33 C ATOM 1002 ND1 HIS A 64 10.549 21.182 12.538 1.00 40.55 N ATOM 1003 CD2 HIS A 64 12.668 21.704 12.616 1.00 72.42 C ATOM 1004 CE1 HIS A 64 11.005 20.788 13.713 1.00 61.11 C ATOM 1005 NE2 HIS A 64 12.288 21.092 13.785 1.00 4.03 N ATOM 0 H HIS A 64 10.265 23.757 8.782 1.00 11.44 H new ATOM 0 HA HIS A 64 11.422 24.287 11.312 1.00 61.44 H new ATOM 0 HB2 HIS A 64 10.378 22.116 10.106 1.00 73.31 H new ATOM 0 HB3 HIS A 64 12.067 21.803 9.760 1.00 73.31 H new ATOM 0 HD2 HIS A 64 13.656 22.069 12.375 1.00 72.42 H new ATOM 0 HE1 HIS A 64 10.427 20.300 14.484 1.00 61.11 H new ATOM 0 HE2 HIS A 64 12.898 20.903 14.580 1.00 4.03 H new ATOM 1013 N VAL A 65 13.467 24.028 8.752 1.00 54.23 N ATOM 1014 CA VAL A 65 14.840 24.254 8.317 1.00 72.05 C ATOM 1015 C VAL A 65 15.339 25.624 8.761 1.00 53.44 C ATOM 1016 O VAL A 65 16.463 25.761 9.242 1.00 75.12 O ATOM 1017 CB VAL A 65 14.969 24.144 6.786 1.00 54.24 C ATOM 1018 CG1 VAL A 65 16.398 24.425 6.348 1.00 1.33 C ATOM 1019 CG2 VAL A 65 14.517 22.771 6.310 1.00 1.54 C ATOM 0 H VAL A 65 12.812 23.830 7.995 1.00 54.23 H new ATOM 0 HA VAL A 65 15.451 23.480 8.782 1.00 72.05 H new ATOM 0 HB VAL A 65 14.321 24.893 6.330 1.00 54.24 H new ATOM 0 HG11 VAL A 65 16.469 24.342 5.263 1.00 1.33 H new ATOM 0 HG12 VAL A 65 16.681 25.432 6.655 1.00 1.33 H new ATOM 0 HG13 VAL A 65 17.069 23.702 6.812 1.00 1.33 H new ATOM 0 HG21 VAL A 65 14.615 22.711 5.226 1.00 1.54 H new ATOM 0 HG22 VAL A 65 15.137 22.003 6.773 1.00 1.54 H new ATOM 0 HG23 VAL A 65 13.475 22.614 6.589 1.00 1.54 H new ATOM 1029 N ASN A 66 14.494 26.637 8.596 1.00 42.42 N ATOM 1030 CA ASN A 66 14.849 27.999 8.980 1.00 64.21 C ATOM 1031 C ASN A 66 15.106 28.091 10.481 1.00 14.20 C ATOM 1032 O ASN A 66 15.826 28.975 10.945 1.00 41.11 O ATOM 1033 CB ASN A 66 13.737 28.970 8.580 1.00 0.32 C ATOM 1034 CG ASN A 66 14.140 29.868 7.426 1.00 22.31 C ATOM 1035 OD1 ASN A 66 13.420 29.983 6.434 1.00 3.12 O ATOM 1036 ND2 ASN A 66 15.297 30.508 7.551 1.00 13.30 N ATOM 0 H ASN A 66 13.559 26.541 8.199 1.00 42.42 H new ATOM 0 HA ASN A 66 15.765 28.271 8.456 1.00 64.21 H new ATOM 0 HB2 ASN A 66 12.847 28.405 8.303 1.00 0.32 H new ATOM 0 HB3 ASN A 66 13.469 29.585 9.439 1.00 0.32 H new ATOM 0 HD21 ASN A 66 15.621 31.125 6.807 1.00 13.30 H new ATOM 0 HD22 ASN A 66 15.861 30.382 8.391 1.00 13.30 H new ATOM 1043 N ASP A 67 14.511 27.173 11.235 1.00 64.45 N ATOM 1044 CA ASP A 67 14.676 27.149 12.683 1.00 22.33 C ATOM 1045 C ASP A 67 16.147 27.002 13.061 1.00 70.24 C ATOM 1046 O ASP A 67 16.553 27.359 14.166 1.00 32.11 O ATOM 1047 CB ASP A 67 13.864 26.004 13.292 1.00 40.34 C ATOM 1048 CG ASP A 67 13.479 26.270 14.734 1.00 64.02 C ATOM 1049 OD1 ASP A 67 14.141 27.110 15.379 1.00 61.33 O ATOM 1050 OD2 ASP A 67 12.517 25.638 15.218 1.00 62.52 O ATOM 0 H ASP A 67 13.910 26.436 10.867 1.00 64.45 H new ATOM 0 HA ASP A 67 14.310 28.096 13.080 1.00 22.33 H new ATOM 0 HB2 ASP A 67 12.962 25.848 12.701 1.00 40.34 H new ATOM 0 HB3 ASP A 67 14.444 25.083 13.238 1.00 40.34 H new ATOM 1055 N MET A 68 16.940 26.473 12.135 1.00 61.14 N ATOM 1056 CA MET A 68 18.366 26.279 12.371 1.00 61.14 C ATOM 1057 C MET A 68 19.108 27.612 12.343 1.00 31.53 C ATOM 1058 O MET A 68 20.263 27.699 12.758 1.00 32.42 O ATOM 1059 CB MET A 68 18.954 25.333 11.322 1.00 63.11 C ATOM 1060 CG MET A 68 18.546 23.882 11.516 1.00 63.52 C ATOM 1061 SD MET A 68 19.153 23.191 13.067 1.00 62.43 S ATOM 1062 CE MET A 68 20.908 23.519 12.920 1.00 71.01 C ATOM 0 H MET A 68 16.620 26.171 11.215 1.00 61.14 H new ATOM 0 HA MET A 68 18.488 25.836 13.359 1.00 61.14 H new ATOM 0 HB2 MET A 68 18.639 25.661 10.331 1.00 63.11 H new ATOM 0 HB3 MET A 68 20.041 25.403 11.350 1.00 63.11 H new ATOM 0 HG2 MET A 68 17.459 23.808 11.491 1.00 63.52 H new ATOM 0 HG3 MET A 68 18.926 23.288 10.685 1.00 63.52 H new ATOM 0 HE1 MET A 68 21.469 22.621 13.180 1.00 71.01 H new ATOM 0 HE2 MET A 68 21.140 23.807 11.895 1.00 71.01 H new ATOM 0 HE3 MET A 68 21.185 24.329 13.595 1.00 71.01 H new ATOM 1072 N GLY A 69 18.436 28.648 11.851 1.00 11.13 N ATOM 1073 CA GLY A 69 19.048 29.962 11.779 1.00 51.01 C ATOM 1074 C GLY A 69 19.722 30.215 10.445 1.00 21.20 C ATOM 1075 O GLY A 69 20.048 31.354 10.112 1.00 53.51 O ATOM 0 H GLY A 69 17.479 28.601 11.501 1.00 11.13 H new ATOM 0 HA2 GLY A 69 18.287 30.724 11.948 1.00 51.01 H new ATOM 0 HA3 GLY A 69 19.782 30.062 12.578 1.00 51.01 H new ATOM 1079 N PHE A 70 19.934 29.149 9.680 1.00 41.44 N ATOM 1080 CA PHE A 70 20.577 29.261 8.375 1.00 32.44 C ATOM 1081 C PHE A 70 19.550 29.559 7.287 1.00 50.22 C ATOM 1082 O PHE A 70 18.344 29.513 7.528 1.00 42.12 O ATOM 1083 CB PHE A 70 21.329 27.971 8.042 1.00 24.23 C ATOM 1084 CG PHE A 70 22.274 27.532 9.124 1.00 25.20 C ATOM 1085 CD1 PHE A 70 23.397 28.285 9.429 1.00 31.32 C ATOM 1086 CD2 PHE A 70 22.041 26.366 9.835 1.00 34.04 C ATOM 1087 CE1 PHE A 70 24.268 27.884 10.424 1.00 24.23 C ATOM 1088 CE2 PHE A 70 22.908 25.960 10.832 1.00 43.43 C ATOM 1089 CZ PHE A 70 24.024 26.719 11.126 1.00 42.53 C ATOM 0 H PHE A 70 19.670 28.199 9.941 1.00 41.44 H new ATOM 0 HA PHE A 70 21.287 30.087 8.417 1.00 32.44 H new ATOM 0 HB2 PHE A 70 20.607 27.176 7.857 1.00 24.23 H new ATOM 0 HB3 PHE A 70 21.889 28.114 7.118 1.00 24.23 H new ATOM 0 HD1 PHE A 70 23.594 29.196 8.883 1.00 31.32 H new ATOM 0 HD2 PHE A 70 21.172 25.767 9.608 1.00 34.04 H new ATOM 0 HE1 PHE A 70 25.139 28.481 10.653 1.00 24.23 H new ATOM 0 HE2 PHE A 70 22.713 25.050 11.381 1.00 43.43 H new ATOM 0 HZ PHE A 70 24.704 26.403 11.903 1.00 42.53 H new ATOM 1099 N GLU A 71 20.038 29.866 6.089 1.00 64.20 N ATOM 1100 CA GLU A 71 19.163 30.173 4.964 1.00 42.41 C ATOM 1101 C GLU A 71 19.223 29.071 3.911 1.00 61.33 C ATOM 1102 O GLU A 71 20.298 28.716 3.428 1.00 3.33 O ATOM 1103 CB GLU A 71 19.553 31.514 4.337 1.00 22.24 C ATOM 1104 CG GLU A 71 19.829 32.605 5.358 1.00 54.42 C ATOM 1105 CD GLU A 71 18.693 32.779 6.347 1.00 12.13 C ATOM 1106 OE1 GLU A 71 17.571 33.113 5.911 1.00 22.54 O ATOM 1107 OE2 GLU A 71 18.926 32.581 7.558 1.00 3.12 O ATOM 0 H GLU A 71 21.034 29.909 5.873 1.00 64.20 H new ATOM 0 HA GLU A 71 18.142 30.238 5.339 1.00 42.41 H new ATOM 0 HB2 GLU A 71 20.440 31.373 3.720 1.00 22.24 H new ATOM 0 HB3 GLU A 71 18.752 31.842 3.674 1.00 22.24 H new ATOM 0 HG2 GLU A 71 20.744 32.367 5.900 1.00 54.42 H new ATOM 0 HG3 GLU A 71 20.002 33.548 4.839 1.00 54.42 H new ATOM 1114 N ALA A 72 18.060 28.532 3.560 1.00 51.23 N ATOM 1115 CA ALA A 72 17.979 27.471 2.563 1.00 10.34 C ATOM 1116 C ALA A 72 17.112 27.893 1.382 1.00 71.31 C ATOM 1117 O ALA A 72 16.084 28.547 1.556 1.00 22.32 O ATOM 1118 CB ALA A 72 17.435 26.197 3.192 1.00 15.21 C ATOM 0 H ALA A 72 17.161 28.813 3.951 1.00 51.23 H new ATOM 0 HA ALA A 72 18.985 27.278 2.190 1.00 10.34 H new ATOM 0 HB1 ALA A 72 17.380 25.413 2.437 1.00 15.21 H new ATOM 0 HB2 ALA A 72 18.096 25.878 3.998 1.00 15.21 H new ATOM 0 HB3 ALA A 72 16.439 26.386 3.593 1.00 15.21 H new ATOM 1124 N ALA A 73 17.534 27.514 0.180 1.00 53.43 N ATOM 1125 CA ALA A 73 16.795 27.852 -1.030 1.00 54.34 C ATOM 1126 C ALA A 73 16.447 26.601 -1.829 1.00 64.51 C ATOM 1127 O ALA A 73 17.237 25.658 -1.897 1.00 72.15 O ATOM 1128 CB ALA A 73 17.598 28.821 -1.886 1.00 75.10 C ATOM 0 H ALA A 73 18.383 26.973 0.018 1.00 53.43 H new ATOM 0 HA ALA A 73 15.863 28.333 -0.734 1.00 54.34 H new ATOM 0 HB1 ALA A 73 17.034 29.065 -2.786 1.00 75.10 H new ATOM 0 HB2 ALA A 73 17.790 29.733 -1.320 1.00 75.10 H new ATOM 0 HB3 ALA A 73 18.546 28.361 -2.165 1.00 75.10 H new