USER MOD reduce.3.24.130724 H: found=0, std=0, add=538, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 535 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 34 TYR OH : rot -127:sc= 1.28 USER MOD Set 1.2: A 36 SER OG : rot 71:sc= 2.38 USER MOD Set 2.1: A 29 HIS : no HE2:sc= 1.13 K(o=2.2,f=-3.7!) USER MOD Set 2.2: A 61 THR OG1 : rot 80:sc= 1.09 USER MOD Set 3.1: A 21 LYS NZ :NH3+ -165:sc= 1.11 (180deg=0) USER MOD Set 3.2: A 25 SER OG : rot -130:sc= 1.01 USER MOD Set 4.1: A 15 CYS SG : rot 180:sc= 0.548 USER MOD Set 4.2: A 17 SER OG : rot 94:sc= 0.879 USER MOD Single : A 13 MET CE :methyl -171:sc= -0.292 (180deg=-0.361) USER MOD Single : A 14 THR OG1 : rot -49:sc= 0.779 USER MOD Single : A 18 CYS SG : rot 84:sc= 0.181 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.361 F(o=-1.4,f=-0.36) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 15:sc= 0.428 USER MOD Single : A 28 LYS NZ :NH3+ 149:sc= 0.953 (180deg=0.594) USER MOD Single : A 35 CYS SG : rot 117:sc= -0.412 USER MOD Single : A 41 THR OG1 : rot -29:sc= 0.592 USER MOD Single : A 42 ASN : amide:sc= 0.338 K(o=0.34,f=-0.17) USER MOD Single : A 43 LYS NZ :NH3+ 169:sc= 1.13 (180deg=1.02) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -0.198 F(o=-0.97,f=-0.2) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 130:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 2.48 K(o=2.5,f=-16!) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 21:sc= 0.779 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 8.890 -4.066 4.553 1.00 1.98 N ATOM 47 CA VAL A 5 8.089 -2.838 4.586 1.00 1.94 C ATOM 48 C VAL A 5 8.134 -2.051 3.266 1.00 1.95 C ATOM 49 O VAL A 5 8.880 -1.088 3.089 1.00 2.77 O ATOM 50 CB VAL A 5 8.274 -2.029 5.900 1.00 2.18 C ATOM 51 CG1 VAL A 5 8.918 -2.870 7.009 1.00 2.21 C ATOM 52 CG2 VAL A 5 9.041 -0.705 5.805 1.00 3.04 C ATOM 0 HA VAL A 5 7.041 -3.132 4.640 1.00 1.94 H new ATOM 0 HB VAL A 5 7.243 -1.765 6.137 1.00 2.18 H new ATOM 0 HG11 VAL A 5 9.028 -2.264 7.908 1.00 2.21 H new ATOM 0 HG12 VAL A 5 8.286 -3.731 7.227 1.00 2.21 H new ATOM 0 HG13 VAL A 5 9.899 -3.214 6.681 1.00 2.21 H new ATOM 0 HG21 VAL A 5 9.097 -0.245 6.792 1.00 3.04 H new ATOM 0 HG22 VAL A 5 10.049 -0.894 5.435 1.00 3.04 H new ATOM 0 HG23 VAL A 5 8.524 -0.033 5.120 1.00 3.04 H new ATOM 62 N LEU A 6 7.333 -2.485 2.297 1.00 1.20 N ATOM 63 CA LEU A 6 7.309 -1.854 0.992 1.00 1.09 C ATOM 64 C LEU A 6 6.579 -0.528 1.137 1.00 0.93 C ATOM 65 O LEU A 6 5.347 -0.502 1.163 1.00 1.07 O ATOM 66 CB LEU A 6 6.616 -2.795 0.005 1.00 1.31 C ATOM 67 CG LEU A 6 6.713 -2.442 -1.492 1.00 1.37 C ATOM 68 CD1 LEU A 6 6.004 -1.137 -1.869 1.00 2.57 C ATOM 69 CD2 LEU A 6 8.164 -2.436 -1.983 1.00 2.18 C ATOM 0 H LEU A 6 6.693 -3.273 2.397 1.00 1.20 H new ATOM 0 HA LEU A 6 8.311 -1.659 0.609 1.00 1.09 H new ATOM 0 HB2 LEU A 6 7.029 -3.794 0.144 1.00 1.31 H new ATOM 0 HB3 LEU A 6 5.560 -2.847 0.272 1.00 1.31 H new ATOM 0 HG LEU A 6 6.177 -3.239 -2.007 1.00 1.37 H new ATOM 0 HD11 LEU A 6 6.117 -0.957 -2.938 1.00 2.57 H new ATOM 0 HD12 LEU A 6 4.945 -1.215 -1.624 1.00 2.57 H new ATOM 0 HD13 LEU A 6 6.445 -0.310 -1.313 1.00 2.57 H new ATOM 0 HD21 LEU A 6 8.188 -2.183 -3.043 1.00 2.18 H new ATOM 0 HD22 LEU A 6 8.735 -1.698 -1.420 1.00 2.18 H new ATOM 0 HD23 LEU A 6 8.602 -3.423 -1.836 1.00 2.18 H new ATOM 81 N GLU A 7 7.333 0.566 1.247 1.00 0.98 N ATOM 82 CA GLU A 7 6.775 1.899 1.173 1.00 0.83 C ATOM 83 C GLU A 7 6.502 2.272 -0.282 1.00 0.77 C ATOM 84 O GLU A 7 7.429 2.398 -1.088 1.00 1.00 O ATOM 85 CB GLU A 7 7.700 2.930 1.809 1.00 0.87 C ATOM 86 CG GLU A 7 8.069 2.603 3.255 1.00 0.98 C ATOM 87 CD GLU A 7 8.538 3.855 3.980 1.00 1.43 C ATOM 88 OE1 GLU A 7 9.093 4.745 3.294 1.00 1.92 O ATOM 89 OE2 GLU A 7 8.217 3.984 5.177 1.00 2.59 O ATOM 0 H GLU A 7 8.343 0.544 1.389 1.00 0.98 H new ATOM 0 HA GLU A 7 5.839 1.900 1.731 1.00 0.83 H new ATOM 0 HB2 GLU A 7 8.612 3.003 1.217 1.00 0.87 H new ATOM 0 HB3 GLU A 7 7.219 3.908 1.777 1.00 0.87 H new ATOM 0 HG2 GLU A 7 7.207 2.179 3.770 1.00 0.98 H new ATOM 0 HG3 GLU A 7 8.855 1.848 3.274 1.00 0.98 H new ATOM 96 N LEU A 8 5.229 2.511 -0.593 1.00 0.64 N ATOM 97 CA LEU A 8 4.840 3.262 -1.769 1.00 0.66 C ATOM 98 C LEU A 8 4.318 4.620 -1.297 1.00 0.69 C ATOM 99 O LEU A 8 3.600 4.706 -0.301 1.00 0.74 O ATOM 100 CB LEU A 8 3.929 2.429 -2.690 1.00 0.67 C ATOM 101 CG LEU A 8 2.662 1.825 -2.058 1.00 0.82 C ATOM 102 CD1 LEU A 8 1.510 2.828 -2.092 1.00 1.87 C ATOM 103 CD2 LEU A 8 2.232 0.590 -2.861 1.00 1.51 C ATOM 0 H LEU A 8 4.443 2.186 -0.031 1.00 0.64 H new ATOM 0 HA LEU A 8 5.680 3.479 -2.429 1.00 0.66 H new ATOM 0 HB2 LEU A 8 3.624 3.060 -3.525 1.00 0.67 H new ATOM 0 HB3 LEU A 8 4.522 1.614 -3.106 1.00 0.67 H new ATOM 0 HG LEU A 8 2.890 1.561 -1.025 1.00 0.82 H new ATOM 0 HD11 LEU A 8 0.625 2.381 -1.640 1.00 1.87 H new ATOM 0 HD12 LEU A 8 1.789 3.722 -1.534 1.00 1.87 H new ATOM 0 HD13 LEU A 8 1.293 3.098 -3.125 1.00 1.87 H new ATOM 0 HD21 LEU A 8 1.335 0.160 -2.415 1.00 1.51 H new ATOM 0 HD22 LEU A 8 2.022 0.880 -3.891 1.00 1.51 H new ATOM 0 HD23 LEU A 8 3.033 -0.149 -2.848 1.00 1.51 H new ATOM 115 N VAL A 9 4.761 5.694 -1.952 1.00 0.77 N ATOM 116 CA VAL A 9 4.194 7.019 -1.784 1.00 0.84 C ATOM 117 C VAL A 9 3.012 7.083 -2.745 1.00 0.83 C ATOM 118 O VAL A 9 3.076 6.541 -3.847 1.00 0.91 O ATOM 119 CB VAL A 9 5.272 8.100 -1.975 1.00 1.14 C ATOM 120 CG1 VAL A 9 4.713 9.492 -2.289 1.00 1.38 C ATOM 121 CG2 VAL A 9 6.053 8.227 -0.660 1.00 1.30 C ATOM 0 H VAL A 9 5.532 5.661 -2.619 1.00 0.77 H new ATOM 0 HA VAL A 9 3.828 7.214 -0.776 1.00 0.84 H new ATOM 0 HB VAL A 9 5.880 7.785 -2.823 1.00 1.14 H new ATOM 0 HG11 VAL A 9 5.536 10.196 -2.409 1.00 1.38 H new ATOM 0 HG12 VAL A 9 4.133 9.452 -3.211 1.00 1.38 H new ATOM 0 HG13 VAL A 9 4.072 9.820 -1.471 1.00 1.38 H new ATOM 0 HG21 VAL A 9 6.825 8.988 -0.768 1.00 1.30 H new ATOM 0 HG22 VAL A 9 5.372 8.512 0.142 1.00 1.30 H new ATOM 0 HG23 VAL A 9 6.517 7.271 -0.419 1.00 1.30 H new ATOM 131 N VAL A 10 1.899 7.634 -2.272 1.00 0.86 N ATOM 132 CA VAL A 10 0.599 7.473 -2.881 1.00 0.85 C ATOM 133 C VAL A 10 -0.279 8.651 -2.467 1.00 0.95 C ATOM 134 O VAL A 10 -0.615 8.807 -1.295 1.00 1.40 O ATOM 135 CB VAL A 10 0.036 6.093 -2.511 1.00 0.94 C ATOM 136 CG1 VAL A 10 -0.198 5.857 -1.024 1.00 2.33 C ATOM 137 CG2 VAL A 10 -1.271 5.797 -3.234 1.00 2.25 C ATOM 0 H VAL A 10 1.884 8.217 -1.435 1.00 0.86 H new ATOM 0 HA VAL A 10 0.648 7.491 -3.970 1.00 0.85 H new ATOM 0 HB VAL A 10 0.829 5.418 -2.831 1.00 0.94 H new ATOM 0 HG11 VAL A 10 -0.596 4.854 -0.873 1.00 2.33 H new ATOM 0 HG12 VAL A 10 0.745 5.958 -0.487 1.00 2.33 H new ATOM 0 HG13 VAL A 10 -0.911 6.590 -0.647 1.00 2.33 H new ATOM 0 HG21 VAL A 10 -1.633 4.811 -2.942 1.00 2.25 H new ATOM 0 HG22 VAL A 10 -2.013 6.549 -2.967 1.00 2.25 H new ATOM 0 HG23 VAL A 10 -1.104 5.818 -4.311 1.00 2.25 H new ATOM 147 N ARG A 11 -0.615 9.504 -3.432 1.00 0.98 N ATOM 148 CA ARG A 11 -1.535 10.614 -3.237 1.00 1.19 C ATOM 149 C ARG A 11 -2.924 10.176 -3.707 1.00 0.90 C ATOM 150 O ARG A 11 -3.106 9.047 -4.170 1.00 0.93 O ATOM 151 CB ARG A 11 -1.049 11.859 -3.994 1.00 1.71 C ATOM 152 CG ARG A 11 0.421 12.206 -3.705 1.00 2.12 C ATOM 153 CD ARG A 11 0.839 13.488 -4.437 1.00 2.51 C ATOM 154 NE ARG A 11 0.642 13.341 -5.888 1.00 2.48 N ATOM 155 CZ ARG A 11 0.487 14.324 -6.784 1.00 3.48 C ATOM 156 NH1 ARG A 11 0.811 15.578 -6.450 1.00 4.33 N ATOM 157 NH2 ARG A 11 0.002 14.051 -7.997 1.00 4.56 N ATOM 0 H ARG A 11 -0.250 9.440 -4.382 1.00 0.98 H new ATOM 0 HA ARG A 11 -1.582 10.884 -2.182 1.00 1.19 H new ATOM 0 HB2 ARG A 11 -1.174 11.698 -5.065 1.00 1.71 H new ATOM 0 HB3 ARG A 11 -1.676 12.709 -3.724 1.00 1.71 H new ATOM 0 HG2 ARG A 11 0.564 12.333 -2.632 1.00 2.12 H new ATOM 0 HG3 ARG A 11 1.061 11.380 -4.016 1.00 2.12 H new ATOM 0 HD2 ARG A 11 0.255 14.331 -4.068 1.00 2.51 H new ATOM 0 HD3 ARG A 11 1.885 13.709 -4.227 1.00 2.51 H new ATOM 0 HE ARG A 11 0.621 12.388 -6.250 1.00 2.48 H new ATOM 0 HH11 ARG A 11 1.173 15.780 -5.518 1.00 4.33 H new ATOM 0 HH12 ARG A 11 0.696 16.332 -7.127 1.00 4.33 H new ATOM 0 HH21 ARG A 11 -0.251 13.094 -8.242 1.00 4.56 H new ATOM 0 HH22 ARG A 11 -0.116 14.800 -8.679 1.00 4.56 H new ATOM 171 N GLY A 12 -3.908 11.068 -3.576 1.00 0.85 N ATOM 172 CA GLY A 12 -5.294 10.805 -3.936 1.00 0.84 C ATOM 173 C GLY A 12 -6.138 10.595 -2.682 1.00 0.79 C ATOM 174 O GLY A 12 -7.283 11.038 -2.636 1.00 0.95 O ATOM 0 H GLY A 12 -3.757 12.008 -3.210 1.00 0.85 H new ATOM 0 HA2 GLY A 12 -5.691 11.640 -4.514 1.00 0.84 H new ATOM 0 HA3 GLY A 12 -5.350 9.922 -4.572 1.00 0.84 H new ATOM 178 N MET A 13 -5.579 9.945 -1.655 1.00 0.89 N ATOM 179 CA MET A 13 -6.254 9.830 -0.370 1.00 1.02 C ATOM 180 C MET A 13 -6.568 11.239 0.152 1.00 1.15 C ATOM 181 O MET A 13 -5.667 12.072 0.237 1.00 1.59 O ATOM 182 CB MET A 13 -5.435 8.961 0.603 1.00 1.32 C ATOM 183 CG MET A 13 -4.208 9.616 1.247 1.00 1.70 C ATOM 184 SD MET A 13 -3.388 8.579 2.489 1.00 2.06 S ATOM 185 CE MET A 13 -2.228 7.693 1.440 1.00 1.06 C ATOM 0 H MET A 13 -4.665 9.494 -1.694 1.00 0.89 H new ATOM 0 HA MET A 13 -7.206 9.309 -0.477 1.00 1.02 H new ATOM 0 HB2 MET A 13 -6.099 8.625 1.400 1.00 1.32 H new ATOM 0 HB3 MET A 13 -5.104 8.071 0.068 1.00 1.32 H new ATOM 0 HG2 MET A 13 -3.490 9.867 0.466 1.00 1.70 H new ATOM 0 HG3 MET A 13 -4.512 10.553 1.714 1.00 1.70 H new ATOM 0 HE1 MET A 13 -1.753 6.898 2.014 1.00 1.06 H new ATOM 0 HE2 MET A 13 -2.760 7.261 0.593 1.00 1.06 H new ATOM 0 HE3 MET A 13 -1.466 8.383 1.076 1.00 1.06 H new ATOM 195 N THR A 14 -7.842 11.534 0.430 1.00 1.26 N ATOM 196 CA THR A 14 -8.290 12.905 0.676 1.00 1.43 C ATOM 197 C THR A 14 -9.468 12.967 1.655 1.00 1.80 C ATOM 198 O THR A 14 -10.198 13.956 1.682 1.00 2.87 O ATOM 199 CB THR A 14 -8.602 13.586 -0.672 1.00 1.59 C ATOM 200 OG1 THR A 14 -8.903 14.952 -0.475 1.00 2.24 O ATOM 201 CG2 THR A 14 -9.767 12.925 -1.418 1.00 1.71 C ATOM 0 H THR A 14 -8.583 10.836 0.490 1.00 1.26 H new ATOM 0 HA THR A 14 -7.486 13.455 1.164 1.00 1.43 H new ATOM 0 HB THR A 14 -7.707 13.476 -1.284 1.00 1.59 H new ATOM 0 HG1 THR A 14 -9.563 15.041 0.244 1.00 2.24 H new ATOM 0 HG21 THR A 14 -9.940 13.447 -2.359 1.00 1.71 H new ATOM 0 HG22 THR A 14 -9.524 11.882 -1.621 1.00 1.71 H new ATOM 0 HG23 THR A 14 -10.667 12.975 -0.805 1.00 1.71 H new ATOM 209 N CYS A 15 -9.650 11.927 2.472 1.00 1.61 N ATOM 210 CA CYS A 15 -10.645 11.875 3.534 1.00 2.02 C ATOM 211 C CYS A 15 -10.223 10.738 4.452 1.00 1.82 C ATOM 212 O CYS A 15 -9.708 9.746 3.938 1.00 2.33 O ATOM 213 CB CYS A 15 -12.045 11.639 2.952 1.00 2.56 C ATOM 214 SG CYS A 15 -13.215 11.357 4.303 1.00 3.75 S ATOM 0 H CYS A 15 -9.091 11.076 2.407 1.00 1.61 H new ATOM 0 HA CYS A 15 -10.697 12.815 4.083 1.00 2.02 H new ATOM 0 HB2 CYS A 15 -12.355 12.500 2.361 1.00 2.56 H new ATOM 0 HB3 CYS A 15 -12.032 10.780 2.281 1.00 2.56 H new ATOM 0 HG CYS A 15 -14.403 11.159 3.814 1.00 3.75 H new ATOM 220 N ALA A 16 -10.397 10.880 5.772 1.00 1.49 N ATOM 221 CA ALA A 16 -9.911 9.941 6.783 1.00 1.25 C ATOM 222 C ALA A 16 -10.141 8.490 6.367 1.00 1.23 C ATOM 223 O ALA A 16 -9.222 7.677 6.388 1.00 2.02 O ATOM 224 CB ALA A 16 -10.605 10.212 8.120 1.00 1.43 C ATOM 0 H ALA A 16 -10.894 11.675 6.174 1.00 1.49 H new ATOM 0 HA ALA A 16 -8.836 10.092 6.886 1.00 1.25 H new ATOM 0 HB1 ALA A 16 -10.239 9.510 8.869 1.00 1.43 H new ATOM 0 HB2 ALA A 16 -10.389 11.231 8.442 1.00 1.43 H new ATOM 0 HB3 ALA A 16 -11.682 10.089 8.003 1.00 1.43 H new ATOM 230 N SER A 17 -11.373 8.196 5.944 1.00 0.99 N ATOM 231 CA SER A 17 -11.808 6.925 5.399 1.00 0.93 C ATOM 232 C SER A 17 -10.737 6.266 4.526 1.00 0.82 C ATOM 233 O SER A 17 -10.446 5.089 4.689 1.00 0.83 O ATOM 234 CB SER A 17 -13.088 7.189 4.597 1.00 1.06 C ATOM 235 OG SER A 17 -13.823 8.231 5.220 1.00 1.65 O ATOM 0 H SER A 17 -12.128 8.881 5.978 1.00 0.99 H new ATOM 0 HA SER A 17 -11.995 6.224 6.212 1.00 0.93 H new ATOM 0 HB2 SER A 17 -12.839 7.466 3.573 1.00 1.06 H new ATOM 0 HB3 SER A 17 -13.692 6.283 4.545 1.00 1.06 H new ATOM 0 HG SER A 17 -13.586 9.089 4.810 1.00 1.65 H new ATOM 241 N CYS A 18 -10.137 7.034 3.612 1.00 0.79 N ATOM 242 CA CYS A 18 -9.132 6.551 2.669 1.00 0.74 C ATOM 243 C CYS A 18 -8.007 5.824 3.399 1.00 0.63 C ATOM 244 O CYS A 18 -7.583 4.758 2.962 1.00 0.60 O ATOM 245 CB CYS A 18 -8.535 7.701 1.850 1.00 0.79 C ATOM 246 SG CYS A 18 -9.777 8.579 0.873 1.00 0.96 S ATOM 0 H CYS A 18 -10.342 8.028 3.507 1.00 0.79 H new ATOM 0 HA CYS A 18 -9.634 5.859 1.993 1.00 0.74 H new ATOM 0 HB2 CYS A 18 -8.044 8.404 2.523 1.00 0.79 H new ATOM 0 HB3 CYS A 18 -7.767 7.307 1.184 1.00 0.79 H new ATOM 0 HG CYS A 18 -10.360 9.473 1.615 1.00 0.96 H new ATOM 252 N VAL A 19 -7.539 6.389 4.518 1.00 0.61 N ATOM 253 CA VAL A 19 -6.432 5.849 5.292 1.00 0.47 C ATOM 254 C VAL A 19 -6.750 4.399 5.644 1.00 0.50 C ATOM 255 O VAL A 19 -6.078 3.466 5.199 1.00 0.54 O ATOM 256 CB VAL A 19 -6.196 6.710 6.551 1.00 0.53 C ATOM 257 CG1 VAL A 19 -5.024 6.200 7.399 1.00 0.68 C ATOM 258 CG2 VAL A 19 -5.927 8.172 6.176 1.00 0.75 C ATOM 0 H VAL A 19 -7.929 7.246 4.911 1.00 0.61 H new ATOM 0 HA VAL A 19 -5.510 5.873 4.711 1.00 0.47 H new ATOM 0 HB VAL A 19 -7.110 6.636 7.141 1.00 0.53 H new ATOM 0 HG11 VAL A 19 -4.901 6.841 8.272 1.00 0.68 H new ATOM 0 HG12 VAL A 19 -5.227 5.179 7.724 1.00 0.68 H new ATOM 0 HG13 VAL A 19 -4.110 6.217 6.805 1.00 0.68 H new ATOM 0 HG21 VAL A 19 -5.764 8.756 7.082 1.00 0.75 H new ATOM 0 HG22 VAL A 19 -5.041 8.228 5.544 1.00 0.75 H new ATOM 0 HG23 VAL A 19 -6.784 8.573 5.635 1.00 0.75 H new ATOM 268 N HIS A 20 -7.841 4.221 6.392 1.00 0.58 N ATOM 269 CA HIS A 20 -8.269 2.914 6.826 1.00 0.71 C ATOM 270 C HIS A 20 -8.687 2.077 5.615 1.00 0.76 C ATOM 271 O HIS A 20 -8.649 0.854 5.685 1.00 0.87 O ATOM 272 CB HIS A 20 -9.312 3.060 7.953 1.00 0.79 C ATOM 273 CG HIS A 20 -10.670 2.442 7.743 1.00 0.97 C ATOM 274 ND1 HIS A 20 -11.474 2.563 6.641 1.00 1.33 N flip ATOM 275 CD2 HIS A 20 -11.404 1.811 8.718 1.00 1.01 C flip ATOM 276 CE1 HIS A 20 -12.706 1.979 6.934 1.00 1.47 C flip ATOM 277 NE2 HIS A 20 -12.613 1.546 8.199 1.00 1.28 N flip ATOM 0 H HIS A 20 -8.442 4.983 6.706 1.00 0.58 H new ATOM 0 HA HIS A 20 -7.455 2.347 7.277 1.00 0.71 H new ATOM 0 HB2 HIS A 20 -8.886 2.631 8.860 1.00 0.79 H new ATOM 0 HB3 HIS A 20 -9.455 4.124 8.141 1.00 0.79 H new ATOM 0 HD2 HIS A 20 -11.070 1.572 9.717 1.00 1.01 H new ATOM 0 HE1 HIS A 20 -13.559 1.893 6.277 1.00 1.47 H new ATOM 0 HE2 HIS A 20 -13.365 1.075 8.703 1.00 1.28 H new ATOM 285 N LYS A 21 -9.092 2.704 4.500 1.00 0.71 N ATOM 286 CA LYS A 21 -9.494 1.962 3.319 1.00 0.87 C ATOM 287 C LYS A 21 -8.292 1.218 2.772 1.00 0.83 C ATOM 288 O LYS A 21 -8.386 0.022 2.535 1.00 1.11 O ATOM 289 CB LYS A 21 -10.124 2.834 2.219 1.00 0.93 C ATOM 290 CG LYS A 21 -11.300 2.132 1.511 1.00 1.38 C ATOM 291 CD LYS A 21 -10.948 0.727 0.989 1.00 2.09 C ATOM 292 CE LYS A 21 -12.082 0.109 0.160 1.00 2.81 C ATOM 293 NZ LYS A 21 -11.847 -1.327 -0.118 1.00 4.57 N ATOM 0 H LYS A 21 -9.146 3.718 4.402 1.00 0.71 H new ATOM 0 HA LYS A 21 -10.275 1.268 3.629 1.00 0.87 H new ATOM 0 HB2 LYS A 21 -10.473 3.769 2.657 1.00 0.93 H new ATOM 0 HB3 LYS A 21 -9.362 3.091 1.483 1.00 0.93 H new ATOM 0 HG2 LYS A 21 -12.138 2.055 2.204 1.00 1.38 H new ATOM 0 HG3 LYS A 21 -11.633 2.749 0.676 1.00 1.38 H new ATOM 0 HD2 LYS A 21 -10.046 0.784 0.380 1.00 2.09 H new ATOM 0 HD3 LYS A 21 -10.722 0.075 1.833 1.00 2.09 H new ATOM 0 HE2 LYS A 21 -13.026 0.225 0.693 1.00 2.81 H new ATOM 0 HE3 LYS A 21 -12.179 0.649 -0.782 1.00 2.81 H new ATOM 0 HZ1 LYS A 21 -12.485 -1.643 -0.877 1.00 4.57 H new ATOM 0 HZ2 LYS A 21 -10.860 -1.466 -0.415 1.00 4.57 H new ATOM 0 HZ3 LYS A 21 -12.031 -1.882 0.742 1.00 4.57 H new ATOM 307 N ILE A 22 -7.184 1.918 2.537 1.00 0.51 N ATOM 308 CA ILE A 22 -6.032 1.335 1.859 1.00 0.37 C ATOM 309 C ILE A 22 -5.568 0.129 2.677 1.00 0.52 C ATOM 310 O ILE A 22 -5.531 -0.996 2.174 1.00 0.63 O ATOM 311 CB ILE A 22 -4.933 2.394 1.645 1.00 0.35 C ATOM 312 CG1 ILE A 22 -5.433 3.518 0.727 1.00 0.37 C ATOM 313 CG2 ILE A 22 -3.728 1.732 0.976 1.00 0.51 C ATOM 314 CD1 ILE A 22 -4.544 4.765 0.677 1.00 0.63 C ATOM 0 H ILE A 22 -7.061 2.894 2.808 1.00 0.51 H new ATOM 0 HA ILE A 22 -6.295 0.989 0.860 1.00 0.37 H new ATOM 0 HB ILE A 22 -4.662 2.813 2.614 1.00 0.35 H new ATOM 0 HG12 ILE A 22 -5.533 3.122 -0.284 1.00 0.37 H new ATOM 0 HG13 ILE A 22 -6.430 3.815 1.053 1.00 0.37 H new ATOM 0 HG21 ILE A 22 -2.945 2.474 0.821 1.00 0.51 H new ATOM 0 HG22 ILE A 22 -3.350 0.934 1.615 1.00 0.51 H new ATOM 0 HG23 ILE A 22 -4.029 1.315 0.015 1.00 0.51 H new ATOM 0 HD11 ILE A 22 -4.984 5.499 0.002 1.00 0.63 H new ATOM 0 HD12 ILE A 22 -4.463 5.194 1.676 1.00 0.63 H new ATOM 0 HD13 ILE A 22 -3.552 4.491 0.318 1.00 0.63 H new ATOM 326 N GLU A 23 -5.310 0.380 3.962 1.00 0.58 N ATOM 327 CA GLU A 23 -5.150 -0.625 5.000 1.00 0.58 C ATOM 328 C GLU A 23 -6.132 -1.785 4.817 1.00 0.61 C ATOM 329 O GLU A 23 -5.724 -2.890 4.464 1.00 0.74 O ATOM 330 CB GLU A 23 -5.343 0.085 6.347 1.00 0.67 C ATOM 331 CG GLU A 23 -4.005 0.663 6.827 1.00 0.88 C ATOM 332 CD GLU A 23 -4.185 1.867 7.742 1.00 2.08 C ATOM 333 OE1 GLU A 23 -5.187 1.880 8.488 1.00 2.96 O ATOM 334 OE2 GLU A 23 -3.302 2.749 7.669 1.00 3.16 O ATOM 0 H GLU A 23 -5.204 1.330 4.316 1.00 0.58 H new ATOM 0 HA GLU A 23 -4.158 -1.073 4.950 1.00 0.58 H new ATOM 0 HB2 GLU A 23 -6.079 0.883 6.246 1.00 0.67 H new ATOM 0 HB3 GLU A 23 -5.733 -0.616 7.085 1.00 0.67 H new ATOM 0 HG2 GLU A 23 -3.447 -0.110 7.355 1.00 0.88 H new ATOM 0 HG3 GLU A 23 -3.407 0.953 5.963 1.00 0.88 H new ATOM 341 N SER A 24 -7.421 -1.521 5.034 1.00 0.56 N ATOM 342 CA SER A 24 -8.477 -2.528 5.087 1.00 0.63 C ATOM 343 C SER A 24 -8.456 -3.401 3.830 1.00 0.65 C ATOM 344 O SER A 24 -8.460 -4.629 3.899 1.00 0.76 O ATOM 345 CB SER A 24 -9.837 -1.837 5.267 1.00 0.74 C ATOM 346 OG SER A 24 -10.898 -2.772 5.251 1.00 1.73 O ATOM 0 H SER A 24 -7.767 -0.573 5.182 1.00 0.56 H new ATOM 0 HA SER A 24 -8.306 -3.184 5.940 1.00 0.63 H new ATOM 0 HB2 SER A 24 -9.847 -1.290 6.210 1.00 0.74 H new ATOM 0 HB3 SER A 24 -9.983 -1.105 4.472 1.00 0.74 H new ATOM 0 HG SER A 24 -11.750 -2.302 5.369 1.00 1.73 H new ATOM 352 N SER A 25 -8.432 -2.736 2.674 1.00 0.61 N ATOM 353 CA SER A 25 -8.468 -3.346 1.359 1.00 0.65 C ATOM 354 C SER A 25 -7.247 -4.243 1.152 1.00 0.68 C ATOM 355 O SER A 25 -7.359 -5.256 0.468 1.00 0.86 O ATOM 356 CB SER A 25 -8.576 -2.255 0.276 1.00 0.66 C ATOM 357 OG SER A 25 -9.562 -2.574 -0.694 1.00 0.99 O ATOM 0 H SER A 25 -8.385 -1.718 2.635 1.00 0.61 H new ATOM 0 HA SER A 25 -9.350 -3.981 1.278 1.00 0.65 H new ATOM 0 HB2 SER A 25 -8.821 -1.301 0.743 1.00 0.66 H new ATOM 0 HB3 SER A 25 -7.610 -2.132 -0.214 1.00 0.66 H new ATOM 0 HG SER A 25 -9.182 -2.476 -1.592 1.00 0.99 H new ATOM 363 N LEU A 26 -6.097 -3.884 1.732 1.00 0.60 N ATOM 364 CA LEU A 26 -4.893 -4.695 1.663 1.00 0.65 C ATOM 365 C LEU A 26 -4.969 -5.875 2.624 1.00 0.68 C ATOM 366 O LEU A 26 -4.663 -7.000 2.226 1.00 0.74 O ATOM 367 CB LEU A 26 -3.651 -3.850 1.915 1.00 0.69 C ATOM 368 CG LEU A 26 -3.268 -3.144 0.614 1.00 0.77 C ATOM 369 CD1 LEU A 26 -2.411 -1.928 0.938 1.00 1.79 C ATOM 370 CD2 LEU A 26 -2.486 -4.060 -0.334 1.00 2.21 C ATOM 0 H LEU A 26 -5.982 -3.020 2.262 1.00 0.60 H new ATOM 0 HA LEU A 26 -4.818 -5.100 0.654 1.00 0.65 H new ATOM 0 HB2 LEU A 26 -3.844 -3.118 2.700 1.00 0.69 H new ATOM 0 HB3 LEU A 26 -2.830 -4.478 2.260 1.00 0.69 H new ATOM 0 HG LEU A 26 -4.191 -2.851 0.114 1.00 0.77 H new ATOM 0 HD11 LEU A 26 -2.135 -1.421 0.014 1.00 1.79 H new ATOM 0 HD12 LEU A 26 -2.975 -1.244 1.573 1.00 1.79 H new ATOM 0 HD13 LEU A 26 -1.509 -2.247 1.460 1.00 1.79 H new ATOM 0 HD21 LEU A 26 -2.236 -3.514 -1.244 1.00 2.21 H new ATOM 0 HD22 LEU A 26 -1.569 -4.391 0.154 1.00 2.21 H new ATOM 0 HD23 LEU A 26 -3.096 -4.927 -0.587 1.00 2.21 H new ATOM 382 N THR A 27 -5.361 -5.631 3.878 1.00 0.68 N ATOM 383 CA THR A 27 -5.438 -6.635 4.930 1.00 0.72 C ATOM 384 C THR A 27 -6.539 -7.651 4.608 1.00 0.82 C ATOM 385 O THR A 27 -7.613 -7.608 5.202 1.00 1.75 O ATOM 386 CB THR A 27 -5.697 -5.942 6.275 1.00 0.74 C ATOM 387 OG1 THR A 27 -6.772 -5.039 6.140 1.00 0.83 O ATOM 388 CG2 THR A 27 -4.469 -5.164 6.756 1.00 0.81 C ATOM 0 H THR A 27 -5.640 -4.702 4.193 1.00 0.68 H new ATOM 0 HA THR A 27 -4.494 -7.176 4.994 1.00 0.72 H new ATOM 0 HB THR A 27 -5.929 -6.717 7.006 1.00 0.74 H new ATOM 0 HG1 THR A 27 -7.253 -5.225 5.306 1.00 0.83 H new ATOM 0 HG21 THR A 27 -4.691 -4.687 7.711 1.00 0.81 H new ATOM 0 HG22 THR A 27 -3.630 -5.849 6.879 1.00 0.81 H new ATOM 0 HG23 THR A 27 -4.211 -4.401 6.021 1.00 0.81 H new ATOM 396 N LYS A 28 -6.252 -8.532 3.648 1.00 1.16 N ATOM 397 CA LYS A 28 -7.138 -9.501 3.009 1.00 1.15 C ATOM 398 C LYS A 28 -6.582 -10.053 1.687 1.00 1.17 C ATOM 399 O LYS A 28 -7.234 -10.930 1.121 1.00 1.61 O ATOM 400 CB LYS A 28 -8.547 -8.938 2.744 1.00 1.15 C ATOM 401 CG LYS A 28 -8.504 -7.655 1.903 1.00 0.97 C ATOM 402 CD LYS A 28 -9.548 -7.614 0.776 1.00 1.52 C ATOM 403 CE LYS A 28 -9.103 -8.317 -0.520 1.00 2.03 C ATOM 404 NZ LYS A 28 -9.129 -9.794 -0.445 1.00 3.63 N ATOM 0 H LYS A 28 -5.308 -8.589 3.265 1.00 1.16 H new ATOM 0 HA LYS A 28 -7.203 -10.315 3.731 1.00 1.15 H new ATOM 0 HB2 LYS A 28 -9.147 -9.689 2.230 1.00 1.15 H new ATOM 0 HB3 LYS A 28 -9.040 -8.732 3.694 1.00 1.15 H new ATOM 0 HG2 LYS A 28 -8.657 -6.797 2.558 1.00 0.97 H new ATOM 0 HG3 LYS A 28 -7.510 -7.550 1.468 1.00 0.97 H new ATOM 0 HD2 LYS A 28 -10.468 -8.078 1.131 1.00 1.52 H new ATOM 0 HD3 LYS A 28 -9.782 -6.574 0.550 1.00 1.52 H new ATOM 0 HE2 LYS A 28 -9.749 -7.994 -1.336 1.00 2.03 H new ATOM 0 HE3 LYS A 28 -8.092 -7.994 -0.767 1.00 2.03 H new ATOM 0 HZ1 LYS A 28 -9.340 -10.186 -1.385 1.00 3.63 H new ATOM 0 HZ2 LYS A 28 -8.203 -10.142 -0.125 1.00 3.63 H new ATOM 0 HZ3 LYS A 28 -9.863 -10.095 0.228 1.00 3.63 H new ATOM 418 N HIS A 29 -5.493 -9.526 1.103 1.00 1.02 N ATOM 419 CA HIS A 29 -4.867 -10.201 -0.034 1.00 1.21 C ATOM 420 C HIS A 29 -4.195 -11.503 0.432 1.00 1.51 C ATOM 421 O HIS A 29 -4.863 -12.513 0.629 1.00 3.07 O ATOM 422 CB HIS A 29 -3.885 -9.275 -0.768 1.00 1.21 C ATOM 423 CG HIS A 29 -4.523 -8.213 -1.621 1.00 1.06 C ATOM 424 ND1 HIS A 29 -4.381 -8.084 -2.984 1.00 1.70 N ATOM 425 CD2 HIS A 29 -5.273 -7.157 -1.183 1.00 0.86 C ATOM 426 CE1 HIS A 29 -5.052 -6.984 -3.354 1.00 2.02 C ATOM 427 NE2 HIS A 29 -5.621 -6.387 -2.293 1.00 1.59 N ATOM 0 H HIS A 29 -5.042 -8.658 1.393 1.00 1.02 H new ATOM 0 HA HIS A 29 -5.642 -10.461 -0.755 1.00 1.21 H new ATOM 0 HB2 HIS A 29 -3.246 -8.790 -0.030 1.00 1.21 H new ATOM 0 HB3 HIS A 29 -3.238 -9.885 -1.398 1.00 1.21 H new ATOM 0 HD1 HIS A 29 -3.861 -8.710 -3.599 1.00 1.70 H new ATOM 0 HD2 HIS A 29 -5.548 -6.955 -0.158 1.00 0.86 H new ATOM 0 HE1 HIS A 29 -5.126 -6.625 -4.370 1.00 2.02 H new ATOM 435 N ARG A 30 -2.871 -11.485 0.596 1.00 1.78 N ATOM 436 CA ARG A 30 -2.021 -12.595 0.994 1.00 2.01 C ATOM 437 C ARG A 30 -0.673 -11.963 1.325 1.00 1.91 C ATOM 438 O ARG A 30 -0.411 -10.846 0.879 1.00 3.24 O ATOM 439 CB ARG A 30 -1.869 -13.614 -0.152 1.00 2.92 C ATOM 440 CG ARG A 30 -2.683 -14.888 0.097 1.00 3.14 C ATOM 441 CD ARG A 30 -2.529 -15.859 -1.078 1.00 4.17 C ATOM 442 NE ARG A 30 -3.277 -17.102 -0.834 1.00 4.23 N ATOM 443 CZ ARG A 30 -3.358 -18.130 -1.694 1.00 5.22 C ATOM 444 NH1 ARG A 30 -2.736 -18.057 -2.876 1.00 6.20 N ATOM 445 NH2 ARG A 30 -4.058 -19.223 -1.368 1.00 5.72 N ATOM 0 H ARG A 30 -2.333 -10.632 0.442 1.00 1.78 H new ATOM 0 HA ARG A 30 -2.441 -13.141 1.839 1.00 2.01 H new ATOM 0 HB2 ARG A 30 -2.190 -13.157 -1.088 1.00 2.92 H new ATOM 0 HB3 ARG A 30 -0.817 -13.874 -0.268 1.00 2.92 H new ATOM 0 HG2 ARG A 30 -2.349 -15.366 1.018 1.00 3.14 H new ATOM 0 HG3 ARG A 30 -3.734 -14.635 0.232 1.00 3.14 H new ATOM 0 HD2 ARG A 30 -2.887 -15.388 -1.993 1.00 4.17 H new ATOM 0 HD3 ARG A 30 -1.474 -16.088 -1.229 1.00 4.17 H new ATOM 0 HE ARG A 30 -3.771 -17.189 0.054 1.00 4.23 H new ATOM 0 HH11 ARG A 30 -2.203 -17.223 -3.121 1.00 6.20 H new ATOM 0 HH12 ARG A 30 -2.795 -18.836 -3.532 1.00 6.20 H new ATOM 0 HH21 ARG A 30 -4.531 -19.276 -0.466 1.00 5.72 H new ATOM 0 HH22 ARG A 30 -4.119 -20.003 -2.022 1.00 5.72 H new ATOM 459 N GLY A 31 0.164 -12.642 2.112 1.00 1.28 N ATOM 460 CA GLY A 31 1.469 -12.132 2.513 1.00 1.33 C ATOM 461 C GLY A 31 1.346 -11.031 3.564 1.00 1.15 C ATOM 462 O GLY A 31 1.893 -11.163 4.647 1.00 1.88 O ATOM 0 H GLY A 31 -0.049 -13.566 2.489 1.00 1.28 H new ATOM 0 HA2 GLY A 31 2.073 -12.948 2.910 1.00 1.33 H new ATOM 0 HA3 GLY A 31 1.992 -11.744 1.639 1.00 1.33 H new ATOM 466 N ILE A 32 0.631 -9.948 3.239 1.00 0.94 N ATOM 467 CA ILE A 32 0.344 -8.804 4.089 1.00 0.68 C ATOM 468 C ILE A 32 0.070 -9.241 5.539 1.00 0.85 C ATOM 469 O ILE A 32 -1.026 -9.673 5.889 1.00 1.29 O ATOM 470 CB ILE A 32 -0.764 -7.977 3.402 1.00 0.79 C ATOM 471 CG1 ILE A 32 -1.037 -6.575 3.956 1.00 0.93 C ATOM 472 CG2 ILE A 32 -2.085 -8.725 3.296 1.00 1.95 C ATOM 473 CD1 ILE A 32 -1.183 -6.523 5.468 1.00 2.08 C ATOM 0 H ILE A 32 0.214 -9.848 2.314 1.00 0.94 H new ATOM 0 HA ILE A 32 1.205 -8.144 4.197 1.00 0.68 H new ATOM 0 HB ILE A 32 -0.324 -7.827 2.416 1.00 0.79 H new ATOM 0 HG12 ILE A 32 -0.224 -5.913 3.657 1.00 0.93 H new ATOM 0 HG13 ILE A 32 -1.948 -6.187 3.500 1.00 0.93 H new ATOM 0 HG21 ILE A 32 -2.823 -8.092 2.804 1.00 1.95 H new ATOM 0 HG22 ILE A 32 -1.942 -9.635 2.713 1.00 1.95 H new ATOM 0 HG23 ILE A 32 -2.437 -8.985 4.294 1.00 1.95 H new ATOM 0 HD11 ILE A 32 -1.374 -5.496 5.780 1.00 2.08 H new ATOM 0 HD12 ILE A 32 -2.015 -7.157 5.775 1.00 2.08 H new ATOM 0 HD13 ILE A 32 -0.264 -6.879 5.935 1.00 2.08 H new ATOM 485 N LEU A 33 1.097 -9.099 6.378 1.00 0.82 N ATOM 486 CA LEU A 33 1.071 -9.297 7.816 1.00 1.03 C ATOM 487 C LEU A 33 0.537 -8.028 8.475 1.00 0.95 C ATOM 488 O LEU A 33 -0.285 -8.092 9.386 1.00 1.07 O ATOM 489 CB LEU A 33 2.491 -9.588 8.336 1.00 1.27 C ATOM 490 CG LEU A 33 3.228 -10.731 7.618 1.00 1.71 C ATOM 491 CD1 LEU A 33 4.626 -10.895 8.222 1.00 2.27 C ATOM 492 CD2 LEU A 33 2.468 -12.059 7.720 1.00 2.94 C ATOM 0 H LEU A 33 2.022 -8.826 6.045 1.00 0.82 H new ATOM 0 HA LEU A 33 0.429 -10.144 8.057 1.00 1.03 H new ATOM 0 HB2 LEU A 33 3.087 -8.680 8.247 1.00 1.27 H new ATOM 0 HB3 LEU A 33 2.430 -9.826 9.398 1.00 1.27 H new ATOM 0 HG LEU A 33 3.299 -10.469 6.562 1.00 1.71 H new ATOM 0 HD11 LEU A 33 5.149 -11.705 7.714 1.00 2.27 H new ATOM 0 HD12 LEU A 33 5.186 -9.968 8.100 1.00 2.27 H new ATOM 0 HD13 LEU A 33 4.539 -11.129 9.283 1.00 2.27 H new ATOM 0 HD21 LEU A 33 3.025 -12.838 7.199 1.00 2.94 H new ATOM 0 HD22 LEU A 33 2.355 -12.334 8.769 1.00 2.94 H new ATOM 0 HD23 LEU A 33 1.484 -11.951 7.265 1.00 2.94 H new ATOM 504 N TYR A 34 1.028 -6.868 8.021 1.00 0.81 N ATOM 505 CA TYR A 34 0.665 -5.564 8.550 1.00 0.74 C ATOM 506 C TYR A 34 0.648 -4.528 7.420 1.00 0.67 C ATOM 507 O TYR A 34 1.402 -4.656 6.453 1.00 0.81 O ATOM 508 CB TYR A 34 1.674 -5.197 9.643 1.00 0.75 C ATOM 509 CG TYR A 34 1.359 -3.920 10.389 1.00 0.80 C ATOM 510 CD1 TYR A 34 0.426 -3.931 11.441 1.00 2.17 C ATOM 511 CD2 TYR A 34 1.994 -2.720 10.025 1.00 1.34 C ATOM 512 CE1 TYR A 34 0.119 -2.740 12.120 1.00 2.28 C ATOM 513 CE2 TYR A 34 1.695 -1.535 10.712 1.00 1.34 C ATOM 514 CZ TYR A 34 0.730 -1.537 11.734 1.00 1.04 C ATOM 515 OH TYR A 34 0.355 -0.368 12.322 1.00 1.24 O ATOM 0 H TYR A 34 1.703 -6.818 7.258 1.00 0.81 H new ATOM 0 HA TYR A 34 -0.335 -5.584 8.982 1.00 0.74 H new ATOM 0 HB2 TYR A 34 1.728 -6.017 10.359 1.00 0.75 H new ATOM 0 HB3 TYR A 34 2.661 -5.104 9.191 1.00 0.75 H new ATOM 0 HD1 TYR A 34 -0.055 -4.855 11.727 1.00 2.17 H new ATOM 0 HD2 TYR A 34 2.711 -2.711 9.217 1.00 1.34 H new ATOM 0 HE1 TYR A 34 -0.586 -2.750 12.938 1.00 2.28 H new ATOM 0 HE2 TYR A 34 2.207 -0.619 10.456 1.00 1.34 H new ATOM 0 HH TYR A 34 0.110 0.282 11.631 1.00 1.24 H new ATOM 525 N CYS A 35 -0.200 -3.504 7.546 1.00 0.69 N ATOM 526 CA CYS A 35 -0.200 -2.322 6.691 1.00 0.66 C ATOM 527 C CYS A 35 -0.241 -1.107 7.610 1.00 0.72 C ATOM 528 O CYS A 35 -0.811 -1.207 8.696 1.00 0.98 O ATOM 529 CB CYS A 35 -1.452 -2.241 5.807 1.00 0.69 C ATOM 530 SG CYS A 35 -1.183 -3.106 4.255 1.00 1.97 S ATOM 0 H CYS A 35 -0.923 -3.477 8.265 1.00 0.69 H new ATOM 0 HA CYS A 35 0.681 -2.364 6.050 1.00 0.66 H new ATOM 0 HB2 CYS A 35 -2.303 -2.677 6.330 1.00 0.69 H new ATOM 0 HB3 CYS A 35 -1.699 -1.198 5.611 1.00 0.69 H new ATOM 0 HG CYS A 35 -2.008 -4.107 4.167 1.00 1.97 H new ATOM 536 N SER A 36 0.256 0.048 7.161 1.00 0.62 N ATOM 537 CA SER A 36 -0.258 1.337 7.623 1.00 0.77 C ATOM 538 C SER A 36 -0.044 2.377 6.532 1.00 0.64 C ATOM 539 O SER A 36 1.005 2.353 5.882 1.00 0.77 O ATOM 540 CB SER A 36 0.426 1.823 8.907 1.00 1.23 C ATOM 541 OG SER A 36 0.161 0.974 10.002 1.00 2.05 O ATOM 0 H SER A 36 1.012 0.116 6.480 1.00 0.62 H new ATOM 0 HA SER A 36 -1.317 1.203 7.844 1.00 0.77 H new ATOM 0 HB2 SER A 36 1.502 1.880 8.745 1.00 1.23 H new ATOM 0 HB3 SER A 36 0.085 2.832 9.140 1.00 1.23 H new ATOM 0 HG SER A 36 0.642 0.128 9.884 1.00 2.05 H new ATOM 547 N VAL A 37 -1.001 3.291 6.346 1.00 0.56 N ATOM 548 CA VAL A 37 -0.842 4.450 5.486 1.00 0.51 C ATOM 549 C VAL A 37 -0.999 5.754 6.273 1.00 0.55 C ATOM 550 O VAL A 37 -1.431 5.749 7.424 1.00 0.70 O ATOM 551 CB VAL A 37 -1.808 4.342 4.294 1.00 0.56 C ATOM 552 CG1 VAL A 37 -1.932 2.907 3.782 1.00 1.50 C ATOM 553 CG2 VAL A 37 -3.214 4.810 4.655 1.00 1.73 C ATOM 0 H VAL A 37 -1.915 3.239 6.797 1.00 0.56 H new ATOM 0 HA VAL A 37 0.172 4.470 5.086 1.00 0.51 H new ATOM 0 HB VAL A 37 -1.381 4.982 3.522 1.00 0.56 H new ATOM 0 HG11 VAL A 37 -2.624 2.879 2.940 1.00 1.50 H new ATOM 0 HG12 VAL A 37 -0.954 2.550 3.459 1.00 1.50 H new ATOM 0 HG13 VAL A 37 -2.306 2.267 4.581 1.00 1.50 H new ATOM 0 HG21 VAL A 37 -3.863 4.717 3.784 1.00 1.73 H new ATOM 0 HG22 VAL A 37 -3.605 4.196 5.466 1.00 1.73 H new ATOM 0 HG23 VAL A 37 -3.180 5.852 4.972 1.00 1.73 H new ATOM 563 N ALA A 38 -0.638 6.883 5.655 1.00 0.63 N ATOM 564 CA ALA A 38 -0.792 8.207 6.240 1.00 0.72 C ATOM 565 C ALA A 38 -0.812 9.261 5.138 1.00 0.61 C ATOM 566 O ALA A 38 -0.047 9.170 4.178 1.00 0.55 O ATOM 567 CB ALA A 38 0.331 8.480 7.239 1.00 0.88 C ATOM 0 H ALA A 38 -0.226 6.897 4.722 1.00 0.63 H new ATOM 0 HA ALA A 38 -1.739 8.252 6.778 1.00 0.72 H new ATOM 0 HB1 ALA A 38 0.203 9.474 7.668 1.00 0.88 H new ATOM 0 HB2 ALA A 38 0.300 7.735 8.034 1.00 0.88 H new ATOM 0 HB3 ALA A 38 1.293 8.427 6.729 1.00 0.88 H new ATOM 573 N LEU A 39 -1.689 10.258 5.288 1.00 0.66 N ATOM 574 CA LEU A 39 -1.967 11.261 4.265 1.00 0.65 C ATOM 575 C LEU A 39 -0.967 12.413 4.299 1.00 0.71 C ATOM 576 O LEU A 39 -0.549 12.894 3.246 1.00 0.78 O ATOM 577 CB LEU A 39 -3.428 11.740 4.315 1.00 0.86 C ATOM 578 CG LEU A 39 -3.876 12.473 5.595 1.00 0.87 C ATOM 579 CD1 LEU A 39 -4.848 13.593 5.210 1.00 1.63 C ATOM 580 CD2 LEU A 39 -4.595 11.531 6.572 1.00 1.41 C ATOM 0 H LEU A 39 -2.234 10.390 6.140 1.00 0.66 H new ATOM 0 HA LEU A 39 -1.834 10.776 3.298 1.00 0.65 H new ATOM 0 HB2 LEU A 39 -3.597 12.403 3.467 1.00 0.86 H new ATOM 0 HB3 LEU A 39 -4.074 10.874 4.176 1.00 0.86 H new ATOM 0 HG LEU A 39 -2.985 12.866 6.084 1.00 0.87 H new ATOM 0 HD11 LEU A 39 -5.172 14.119 6.108 1.00 1.63 H new ATOM 0 HD12 LEU A 39 -4.349 14.293 4.540 1.00 1.63 H new ATOM 0 HD13 LEU A 39 -5.716 13.165 4.708 1.00 1.63 H new ATOM 0 HD21 LEU A 39 -4.894 12.087 7.460 1.00 1.41 H new ATOM 0 HD22 LEU A 39 -5.479 11.114 6.091 1.00 1.41 H new ATOM 0 HD23 LEU A 39 -3.923 10.723 6.859 1.00 1.41 H new ATOM 592 N ALA A 40 -0.514 12.812 5.493 1.00 0.79 N ATOM 593 CA ALA A 40 0.417 13.921 5.648 1.00 0.94 C ATOM 594 C ALA A 40 1.700 13.626 4.877 1.00 0.93 C ATOM 595 O ALA A 40 2.266 14.506 4.234 1.00 1.12 O ATOM 596 CB ALA A 40 0.707 14.147 7.134 1.00 1.08 C ATOM 0 H ALA A 40 -0.785 12.373 6.373 1.00 0.79 H new ATOM 0 HA ALA A 40 -0.024 14.832 5.243 1.00 0.94 H new ATOM 0 HB1 ALA A 40 1.404 14.977 7.246 1.00 1.08 H new ATOM 0 HB2 ALA A 40 -0.222 14.380 7.655 1.00 1.08 H new ATOM 0 HB3 ALA A 40 1.146 13.245 7.560 1.00 1.08 H new ATOM 602 N THR A 41 2.126 12.362 4.925 1.00 0.82 N ATOM 603 CA THR A 41 3.271 11.875 4.178 1.00 0.83 C ATOM 604 C THR A 41 2.840 11.198 2.873 1.00 0.74 C ATOM 605 O THR A 41 3.717 10.794 2.112 1.00 0.80 O ATOM 606 CB THR A 41 4.094 10.948 5.082 1.00 0.95 C ATOM 607 OG1 THR A 41 5.225 10.447 4.395 1.00 1.84 O ATOM 608 CG2 THR A 41 3.272 9.786 5.641 1.00 2.14 C ATOM 0 H THR A 41 1.675 11.645 5.493 1.00 0.82 H new ATOM 0 HA THR A 41 3.901 12.713 3.881 1.00 0.83 H new ATOM 0 HB THR A 41 4.421 11.555 5.926 1.00 0.95 H new ATOM 0 HG1 THR A 41 5.027 10.390 3.437 1.00 1.84 H new ATOM 0 HG21 THR A 41 3.905 9.163 6.273 1.00 2.14 H new ATOM 0 HG22 THR A 41 2.443 10.177 6.231 1.00 2.14 H new ATOM 0 HG23 THR A 41 2.881 9.188 4.818 1.00 2.14 H new ATOM 616 N ASN A 42 1.526 11.053 2.633 1.00 0.70 N ATOM 617 CA ASN A 42 0.927 10.411 1.464 1.00 0.74 C ATOM 618 C ASN A 42 1.699 9.144 1.142 1.00 0.63 C ATOM 619 O ASN A 42 2.318 9.015 0.092 1.00 0.85 O ATOM 620 CB ASN A 42 0.704 11.369 0.274 1.00 1.06 C ATOM 621 CG ASN A 42 1.603 12.598 0.248 1.00 1.71 C ATOM 622 OD1 ASN A 42 2.460 12.745 -0.618 1.00 2.55 O ATOM 623 ND2 ASN A 42 1.378 13.517 1.183 1.00 2.81 N ATOM 0 H ASN A 42 0.823 11.400 3.285 1.00 0.70 H new ATOM 0 HA ASN A 42 -0.094 10.114 1.706 1.00 0.74 H new ATOM 0 HB2 ASN A 42 0.851 10.812 -0.651 1.00 1.06 H new ATOM 0 HB3 ASN A 42 -0.335 11.700 0.285 1.00 1.06 H new ATOM 0 HD21 ASN A 42 1.926 14.377 1.195 1.00 2.81 H new ATOM 0 HD22 ASN A 42 0.657 13.362 1.888 1.00 2.81 H new ATOM 630 N LYS A 43 1.692 8.227 2.107 1.00 0.63 N ATOM 631 CA LYS A 43 2.499 7.023 2.099 1.00 0.68 C ATOM 632 C LYS A 43 1.629 5.854 2.522 1.00 0.60 C ATOM 633 O LYS A 43 0.772 6.027 3.386 1.00 0.68 O ATOM 634 CB LYS A 43 3.675 7.217 3.062 1.00 0.95 C ATOM 635 CG LYS A 43 4.714 6.087 3.017 1.00 1.08 C ATOM 636 CD LYS A 43 5.790 6.324 4.088 1.00 1.35 C ATOM 637 CE LYS A 43 6.781 7.447 3.728 1.00 1.45 C ATOM 638 NZ LYS A 43 7.855 6.983 2.831 1.00 1.32 N ATOM 0 H LYS A 43 1.105 8.310 2.937 1.00 0.63 H new ATOM 0 HA LYS A 43 2.894 6.819 1.104 1.00 0.68 H new ATOM 0 HB2 LYS A 43 4.169 8.160 2.830 1.00 0.95 H new ATOM 0 HB3 LYS A 43 3.289 7.301 4.078 1.00 0.95 H new ATOM 0 HG2 LYS A 43 4.227 5.126 3.185 1.00 1.08 H new ATOM 0 HG3 LYS A 43 5.174 6.043 2.030 1.00 1.08 H new ATOM 0 HD2 LYS A 43 5.303 6.569 5.032 1.00 1.35 H new ATOM 0 HD3 LYS A 43 6.344 5.399 4.246 1.00 1.35 H new ATOM 0 HE2 LYS A 43 6.241 8.265 3.251 1.00 1.45 H new ATOM 0 HE3 LYS A 43 7.222 7.846 4.642 1.00 1.45 H new ATOM 0 HZ1 LYS A 43 8.384 7.802 2.470 1.00 1.32 H new ATOM 0 HZ2 LYS A 43 8.500 6.359 3.356 1.00 1.32 H new ATOM 0 HZ3 LYS A 43 7.440 6.460 2.034 1.00 1.32 H new ATOM 652 N ALA A 44 1.883 4.680 1.944 1.00 0.59 N ATOM 653 CA ALA A 44 1.403 3.396 2.415 1.00 0.58 C ATOM 654 C ALA A 44 2.611 2.481 2.530 1.00 0.56 C ATOM 655 O ALA A 44 3.330 2.311 1.544 1.00 0.60 O ATOM 656 CB ALA A 44 0.379 2.825 1.434 1.00 0.66 C ATOM 0 H ALA A 44 2.452 4.603 1.101 1.00 0.59 H new ATOM 0 HA ALA A 44 0.908 3.493 3.381 1.00 0.58 H new ATOM 0 HB1 ALA A 44 0.025 1.860 1.798 1.00 0.66 H new ATOM 0 HB2 ALA A 44 -0.463 3.511 1.347 1.00 0.66 H new ATOM 0 HB3 ALA A 44 0.844 2.696 0.457 1.00 0.66 H new ATOM 662 N HIS A 45 2.846 1.920 3.719 1.00 0.60 N ATOM 663 CA HIS A 45 3.829 0.868 3.892 1.00 0.60 C ATOM 664 C HIS A 45 3.086 -0.457 4.028 1.00 0.56 C ATOM 665 O HIS A 45 2.134 -0.547 4.809 1.00 0.65 O ATOM 666 CB HIS A 45 4.804 1.181 5.038 1.00 0.70 C ATOM 667 CG HIS A 45 4.367 0.775 6.421 1.00 0.74 C ATOM 668 ND1 HIS A 45 4.312 -0.513 6.878 1.00 1.18 N flip ATOM 669 CD2 HIS A 45 4.216 1.606 7.506 1.00 0.79 C flip ATOM 670 CE1 HIS A 45 4.110 -0.478 8.259 1.00 1.39 C flip ATOM 671 NE2 HIS A 45 4.055 0.824 8.588 1.00 1.13 N flip ATOM 0 H HIS A 45 2.361 2.185 4.576 1.00 0.60 H new ATOM 0 HA HIS A 45 4.477 0.794 3.018 1.00 0.60 H new ATOM 0 HB2 HIS A 45 5.753 0.690 4.822 1.00 0.70 H new ATOM 0 HB3 HIS A 45 4.994 2.254 5.041 1.00 0.70 H new ATOM 0 HD2 HIS A 45 4.225 2.686 7.492 1.00 0.79 H new ATOM 0 HE1 HIS A 45 4.017 -1.323 8.925 1.00 1.39 H new ATOM 0 HE2 HIS A 45 3.910 1.173 9.535 1.00 1.13 H new ATOM 679 N ILE A 46 3.511 -1.464 3.258 1.00 0.52 N ATOM 680 CA ILE A 46 2.943 -2.802 3.302 1.00 0.48 C ATOM 681 C ILE A 46 4.014 -3.773 3.783 1.00 0.54 C ATOM 682 O ILE A 46 5.078 -3.880 3.173 1.00 0.67 O ATOM 683 CB ILE A 46 2.416 -3.238 1.923 1.00 0.53 C ATOM 684 CG1 ILE A 46 1.429 -2.246 1.292 1.00 0.57 C ATOM 685 CG2 ILE A 46 1.659 -4.566 2.060 1.00 0.73 C ATOM 686 CD1 ILE A 46 2.084 -1.105 0.507 1.00 0.91 C ATOM 0 H ILE A 46 4.268 -1.365 2.581 1.00 0.52 H new ATOM 0 HA ILE A 46 2.097 -2.801 3.989 1.00 0.48 H new ATOM 0 HB ILE A 46 3.297 -3.309 1.286 1.00 0.53 H new ATOM 0 HG12 ILE A 46 0.762 -2.792 0.625 1.00 0.57 H new ATOM 0 HG13 ILE A 46 0.810 -1.818 2.081 1.00 0.57 H new ATOM 0 HG21 ILE A 46 1.286 -4.875 1.083 1.00 0.73 H new ATOM 0 HG22 ILE A 46 2.332 -5.330 2.449 1.00 0.73 H new ATOM 0 HG23 ILE A 46 0.821 -4.438 2.745 1.00 0.73 H new ATOM 0 HD11 ILE A 46 1.311 -0.455 0.097 1.00 0.91 H new ATOM 0 HD12 ILE A 46 2.728 -0.529 1.171 1.00 0.91 H new ATOM 0 HD13 ILE A 46 2.679 -1.518 -0.307 1.00 0.91 H new ATOM 698 N LYS A 47 3.709 -4.507 4.850 1.00 0.53 N ATOM 699 CA LYS A 47 4.521 -5.611 5.328 1.00 0.55 C ATOM 700 C LYS A 47 3.939 -6.915 4.800 1.00 0.51 C ATOM 701 O LYS A 47 3.188 -7.575 5.513 1.00 0.94 O ATOM 702 CB LYS A 47 4.544 -5.632 6.854 1.00 0.65 C ATOM 703 CG LYS A 47 5.149 -4.352 7.424 1.00 0.71 C ATOM 704 CD LYS A 47 5.783 -4.702 8.770 1.00 0.99 C ATOM 705 CE LYS A 47 6.221 -3.431 9.503 1.00 1.38 C ATOM 706 NZ LYS A 47 7.111 -3.749 10.635 1.00 2.19 N ATOM 0 H LYS A 47 2.874 -4.344 5.413 1.00 0.53 H new ATOM 0 HA LYS A 47 5.544 -5.490 4.971 1.00 0.55 H new ATOM 0 HB2 LYS A 47 3.529 -5.755 7.232 1.00 0.65 H new ATOM 0 HB3 LYS A 47 5.119 -6.492 7.198 1.00 0.65 H new ATOM 0 HG2 LYS A 47 5.896 -3.945 6.743 1.00 0.71 H new ATOM 0 HG3 LYS A 47 4.382 -3.588 7.549 1.00 0.71 H new ATOM 0 HD2 LYS A 47 5.070 -5.254 9.382 1.00 0.99 H new ATOM 0 HD3 LYS A 47 6.643 -5.354 8.615 1.00 0.99 H new ATOM 0 HE2 LYS A 47 6.735 -2.766 8.809 1.00 1.38 H new ATOM 0 HE3 LYS A 47 5.343 -2.896 9.866 1.00 1.38 H new ATOM 0 HZ1 LYS A 47 7.392 -2.869 11.113 1.00 2.19 H new ATOM 0 HZ2 LYS A 47 6.611 -4.364 11.308 1.00 2.19 H new ATOM 0 HZ3 LYS A 47 7.959 -4.238 10.283 1.00 2.19 H new ATOM 720 N TYR A 48 4.265 -7.273 3.557 1.00 0.58 N ATOM 721 CA TYR A 48 3.888 -8.529 2.931 1.00 0.46 C ATOM 722 C TYR A 48 5.140 -9.279 2.469 1.00 0.48 C ATOM 723 O TYR A 48 6.120 -8.635 2.099 1.00 0.83 O ATOM 724 CB TYR A 48 2.989 -8.245 1.723 1.00 0.60 C ATOM 725 CG TYR A 48 3.720 -7.657 0.530 1.00 0.69 C ATOM 726 CD1 TYR A 48 4.147 -6.321 0.532 1.00 1.68 C ATOM 727 CD2 TYR A 48 4.107 -8.493 -0.527 1.00 2.12 C ATOM 728 CE1 TYR A 48 4.873 -5.815 -0.555 1.00 1.74 C ATOM 729 CE2 TYR A 48 4.711 -7.955 -1.673 1.00 2.22 C ATOM 730 CZ TYR A 48 5.138 -6.624 -1.670 1.00 1.02 C ATOM 731 OH TYR A 48 5.863 -6.144 -2.718 1.00 1.27 O ATOM 0 H TYR A 48 4.817 -6.673 2.943 1.00 0.58 H new ATOM 0 HA TYR A 48 3.350 -9.143 3.654 1.00 0.46 H new ATOM 0 HB2 TYR A 48 2.505 -9.173 1.418 1.00 0.60 H new ATOM 0 HB3 TYR A 48 2.199 -7.558 2.026 1.00 0.60 H new ATOM 0 HD1 TYR A 48 3.916 -5.682 1.371 1.00 1.68 H new ATOM 0 HD2 TYR A 48 3.939 -9.558 -0.458 1.00 2.12 H new ATOM 0 HE1 TYR A 48 5.231 -4.796 -0.534 1.00 1.74 H new ATOM 0 HE2 TYR A 48 4.845 -8.566 -2.553 1.00 2.22 H new ATOM 0 HH TYR A 48 6.576 -6.778 -2.940 1.00 1.27 H new ATOM 741 N ASP A 49 5.096 -10.615 2.422 1.00 0.60 N ATOM 742 CA ASP A 49 6.193 -11.422 1.896 1.00 0.74 C ATOM 743 C ASP A 49 6.290 -11.227 0.373 1.00 0.78 C ATOM 744 O ASP A 49 5.377 -11.639 -0.345 1.00 0.85 O ATOM 745 CB ASP A 49 5.960 -12.910 2.206 1.00 0.94 C ATOM 746 CG ASP A 49 5.645 -13.177 3.666 1.00 2.09 C ATOM 747 OD1 ASP A 49 4.532 -12.769 4.063 1.00 3.25 O ATOM 748 OD2 ASP A 49 6.502 -13.787 4.343 1.00 3.12 O ATOM 0 H ASP A 49 4.299 -11.162 2.748 1.00 0.60 H new ATOM 0 HA ASP A 49 7.122 -11.103 2.369 1.00 0.74 H new ATOM 0 HB2 ASP A 49 5.138 -13.278 1.591 1.00 0.94 H new ATOM 0 HB3 ASP A 49 6.848 -13.476 1.924 1.00 0.94 H new ATOM 753 N PRO A 50 7.364 -10.630 -0.168 1.00 0.84 N ATOM 754 CA PRO A 50 7.458 -10.354 -1.596 1.00 0.90 C ATOM 755 C PRO A 50 7.499 -11.619 -2.453 1.00 1.00 C ATOM 756 O PRO A 50 7.093 -11.583 -3.613 1.00 1.19 O ATOM 757 CB PRO A 50 8.709 -9.486 -1.767 1.00 0.99 C ATOM 758 CG PRO A 50 9.573 -9.869 -0.564 1.00 1.05 C ATOM 759 CD PRO A 50 8.541 -10.137 0.530 1.00 0.95 C ATOM 0 HA PRO A 50 6.565 -9.838 -1.949 1.00 0.90 H new ATOM 0 HB2 PRO A 50 9.217 -9.694 -2.709 1.00 0.99 H new ATOM 0 HB3 PRO A 50 8.465 -8.424 -1.764 1.00 0.99 H new ATOM 0 HG2 PRO A 50 10.182 -10.750 -0.769 1.00 1.05 H new ATOM 0 HG3 PRO A 50 10.256 -9.066 -0.286 1.00 1.05 H new ATOM 0 HD2 PRO A 50 8.909 -10.870 1.247 1.00 0.95 H new ATOM 0 HD3 PRO A 50 8.315 -9.229 1.089 1.00 0.95 H new ATOM 767 N GLU A 51 7.968 -12.733 -1.887 1.00 1.14 N ATOM 768 CA GLU A 51 8.102 -14.016 -2.562 1.00 1.24 C ATOM 769 C GLU A 51 6.799 -14.506 -3.206 1.00 1.26 C ATOM 770 O GLU A 51 6.854 -15.248 -4.185 1.00 1.72 O ATOM 771 CB GLU A 51 8.611 -15.033 -1.535 1.00 1.31 C ATOM 772 CG GLU A 51 10.046 -14.704 -1.090 1.00 2.28 C ATOM 773 CD GLU A 51 10.287 -15.087 0.357 1.00 2.90 C ATOM 774 OE1 GLU A 51 10.026 -16.251 0.738 1.00 3.14 O ATOM 775 OE2 GLU A 51 10.704 -14.201 1.135 1.00 4.11 O ATOM 0 H GLU A 51 8.274 -12.763 -0.914 1.00 1.14 H new ATOM 0 HA GLU A 51 8.805 -13.898 -3.386 1.00 1.24 H new ATOM 0 HB2 GLU A 51 7.951 -15.039 -0.668 1.00 1.31 H new ATOM 0 HB3 GLU A 51 8.581 -16.034 -1.965 1.00 1.31 H new ATOM 0 HG2 GLU A 51 10.755 -15.231 -1.729 1.00 2.28 H new ATOM 0 HG3 GLU A 51 10.232 -13.638 -1.220 1.00 2.28 H new ATOM 782 N ILE A 52 5.641 -14.151 -2.635 1.00 1.05 N ATOM 783 CA ILE A 52 4.345 -14.685 -3.047 1.00 1.16 C ATOM 784 C ILE A 52 3.533 -13.659 -3.847 1.00 1.33 C ATOM 785 O ILE A 52 3.647 -13.605 -5.067 1.00 2.15 O ATOM 786 CB ILE A 52 3.601 -15.292 -1.835 1.00 1.05 C ATOM 787 CG1 ILE A 52 3.838 -14.512 -0.530 1.00 0.91 C ATOM 788 CG2 ILE A 52 4.053 -16.751 -1.663 1.00 1.18 C ATOM 789 CD1 ILE A 52 2.841 -14.902 0.565 1.00 0.93 C ATOM 0 H ILE A 52 5.581 -13.480 -1.869 1.00 1.05 H new ATOM 0 HA ILE A 52 4.503 -15.508 -3.744 1.00 1.16 H new ATOM 0 HB ILE A 52 2.532 -15.235 -2.038 1.00 1.05 H new ATOM 0 HG12 ILE A 52 4.853 -14.696 -0.178 1.00 0.91 H new ATOM 0 HG13 ILE A 52 3.758 -13.443 -0.728 1.00 0.91 H new ATOM 0 HG21 ILE A 52 3.537 -17.194 -0.811 1.00 1.18 H new ATOM 0 HG22 ILE A 52 3.814 -17.315 -2.565 1.00 1.18 H new ATOM 0 HG23 ILE A 52 5.129 -16.781 -1.491 1.00 1.18 H new ATOM 0 HD11 ILE A 52 3.047 -14.326 1.467 1.00 0.93 H new ATOM 0 HD12 ILE A 52 1.827 -14.693 0.225 1.00 0.93 H new ATOM 0 HD13 ILE A 52 2.938 -15.965 0.784 1.00 0.93 H new ATOM 801 N ILE A 53 2.678 -12.880 -3.177 1.00 0.77 N ATOM 802 CA ILE A 53 1.750 -11.933 -3.791 1.00 0.79 C ATOM 803 C ILE A 53 2.441 -11.018 -4.807 1.00 0.78 C ATOM 804 O ILE A 53 2.009 -10.893 -5.952 1.00 0.97 O ATOM 805 CB ILE A 53 1.005 -11.158 -2.685 1.00 0.82 C ATOM 806 CG1 ILE A 53 0.107 -10.069 -3.283 1.00 1.00 C ATOM 807 CG2 ILE A 53 1.946 -10.508 -1.668 1.00 0.76 C ATOM 808 CD1 ILE A 53 -0.701 -9.348 -2.202 1.00 1.37 C ATOM 0 H ILE A 53 2.613 -12.894 -2.159 1.00 0.77 H new ATOM 0 HA ILE A 53 1.012 -12.486 -4.371 1.00 0.79 H new ATOM 0 HB ILE A 53 0.403 -11.902 -2.164 1.00 0.82 H new ATOM 0 HG12 ILE A 53 0.720 -9.347 -3.822 1.00 1.00 H new ATOM 0 HG13 ILE A 53 -0.573 -10.515 -4.009 1.00 1.00 H new ATOM 0 HG21 ILE A 53 1.360 -9.978 -0.917 1.00 0.76 H new ATOM 0 HG22 ILE A 53 2.546 -11.278 -1.184 1.00 0.76 H new ATOM 0 HG23 ILE A 53 2.603 -9.804 -2.178 1.00 0.76 H new ATOM 0 HD11 ILE A 53 -1.326 -8.583 -2.664 1.00 1.37 H new ATOM 0 HD12 ILE A 53 -1.333 -10.067 -1.680 1.00 1.37 H new ATOM 0 HD13 ILE A 53 -0.021 -8.880 -1.491 1.00 1.37 H new ATOM 820 N GLY A 54 3.521 -10.381 -4.368 1.00 0.75 N ATOM 821 CA GLY A 54 4.328 -9.495 -5.185 1.00 0.78 C ATOM 822 C GLY A 54 3.769 -8.067 -5.201 1.00 0.67 C ATOM 823 O GLY A 54 2.610 -7.834 -4.857 1.00 0.64 O ATOM 0 H GLY A 54 3.864 -10.471 -3.412 1.00 0.75 H new ATOM 0 HA2 GLY A 54 5.350 -9.481 -4.806 1.00 0.78 H new ATOM 0 HA3 GLY A 54 4.372 -9.880 -6.204 1.00 0.78 H new ATOM 827 N PRO A 55 4.598 -7.093 -5.599 1.00 0.70 N ATOM 828 CA PRO A 55 4.261 -5.678 -5.562 1.00 0.69 C ATOM 829 C PRO A 55 3.134 -5.312 -6.530 1.00 0.65 C ATOM 830 O PRO A 55 2.324 -4.441 -6.223 1.00 0.62 O ATOM 831 CB PRO A 55 5.563 -4.939 -5.895 1.00 0.82 C ATOM 832 CG PRO A 55 6.396 -5.974 -6.654 1.00 0.85 C ATOM 833 CD PRO A 55 5.977 -7.291 -6.004 1.00 0.79 C ATOM 0 HA PRO A 55 3.876 -5.396 -4.582 1.00 0.69 H new ATOM 0 HB2 PRO A 55 5.375 -4.055 -6.504 1.00 0.82 H new ATOM 0 HB3 PRO A 55 6.072 -4.602 -4.992 1.00 0.82 H new ATOM 0 HG2 PRO A 55 6.179 -5.963 -7.722 1.00 0.85 H new ATOM 0 HG3 PRO A 55 7.465 -5.791 -6.545 1.00 0.85 H new ATOM 0 HD2 PRO A 55 6.066 -8.122 -6.704 1.00 0.79 H new ATOM 0 HD3 PRO A 55 6.609 -7.526 -5.148 1.00 0.79 H new ATOM 841 N ARG A 56 3.088 -5.935 -7.714 1.00 0.71 N ATOM 842 CA ARG A 56 2.141 -5.543 -8.751 1.00 0.81 C ATOM 843 C ARG A 56 0.688 -5.593 -8.273 1.00 0.73 C ATOM 844 O ARG A 56 -0.060 -4.660 -8.550 1.00 0.72 O ATOM 845 CB ARG A 56 2.318 -6.388 -10.017 1.00 1.03 C ATOM 846 CG ARG A 56 3.599 -6.013 -10.776 1.00 1.87 C ATOM 847 CD ARG A 56 3.489 -6.405 -12.255 1.00 2.36 C ATOM 848 NE ARG A 56 2.458 -5.605 -12.941 1.00 3.47 N ATOM 849 CZ ARG A 56 2.030 -5.786 -14.199 1.00 4.68 C ATOM 850 NH1 ARG A 56 2.579 -6.731 -14.970 1.00 4.97 N ATOM 851 NH2 ARG A 56 1.046 -5.012 -14.663 1.00 6.16 N ATOM 0 H ARG A 56 3.697 -6.711 -7.972 1.00 0.71 H new ATOM 0 HA ARG A 56 2.366 -4.504 -8.991 1.00 0.81 H new ATOM 0 HB2 ARG A 56 2.350 -7.444 -9.748 1.00 1.03 H new ATOM 0 HB3 ARG A 56 1.455 -6.251 -10.669 1.00 1.03 H new ATOM 0 HG2 ARG A 56 3.777 -4.941 -10.691 1.00 1.87 H new ATOM 0 HG3 ARG A 56 4.455 -6.515 -10.325 1.00 1.87 H new ATOM 0 HD2 ARG A 56 4.452 -6.260 -12.745 1.00 2.36 H new ATOM 0 HD3 ARG A 56 3.246 -7.464 -12.336 1.00 2.36 H new ATOM 0 HE ARG A 56 2.032 -4.845 -12.411 1.00 3.47 H new ATOM 0 HH11 ARG A 56 3.327 -7.318 -14.602 1.00 4.97 H new ATOM 0 HH12 ARG A 56 2.249 -6.864 -15.926 1.00 4.97 H new ATOM 0 HH21 ARG A 56 0.633 -4.298 -14.063 1.00 6.16 H new ATOM 0 HH22 ARG A 56 0.707 -5.135 -15.617 1.00 6.16 H new ATOM 865 N ASP A 57 0.287 -6.667 -7.587 1.00 0.70 N ATOM 866 CA ASP A 57 -1.082 -6.825 -7.100 1.00 0.70 C ATOM 867 C ASP A 57 -1.470 -5.606 -6.258 1.00 0.64 C ATOM 868 O ASP A 57 -2.408 -4.869 -6.565 1.00 0.69 O ATOM 869 CB ASP A 57 -1.181 -8.119 -6.275 1.00 0.73 C ATOM 870 CG ASP A 57 -2.585 -8.344 -5.723 1.00 1.67 C ATOM 871 OD1 ASP A 57 -3.516 -7.669 -6.204 1.00 3.01 O ATOM 872 OD2 ASP A 57 -2.718 -9.175 -4.799 1.00 2.36 O ATOM 0 H ASP A 57 0.901 -7.448 -7.355 1.00 0.70 H new ATOM 0 HA ASP A 57 -1.773 -6.895 -7.940 1.00 0.70 H new ATOM 0 HB2 ASP A 57 -0.897 -8.967 -6.897 1.00 0.73 H new ATOM 0 HB3 ASP A 57 -0.470 -8.077 -5.450 1.00 0.73 H new ATOM 877 N ILE A 58 -0.671 -5.370 -5.217 1.00 0.58 N ATOM 878 CA ILE A 58 -0.779 -4.236 -4.315 1.00 0.55 C ATOM 879 C ILE A 58 -0.878 -2.943 -5.122 1.00 0.56 C ATOM 880 O ILE A 58 -1.892 -2.248 -5.052 1.00 0.57 O ATOM 881 CB ILE A 58 0.423 -4.268 -3.349 1.00 0.56 C ATOM 882 CG1 ILE A 58 0.294 -5.492 -2.423 1.00 0.57 C ATOM 883 CG2 ILE A 58 0.563 -2.970 -2.540 1.00 0.56 C ATOM 884 CD1 ILE A 58 1.631 -5.899 -1.804 1.00 0.79 C ATOM 0 H ILE A 58 0.099 -5.993 -4.974 1.00 0.58 H new ATOM 0 HA ILE A 58 -1.687 -4.288 -3.713 1.00 0.55 H new ATOM 0 HB ILE A 58 1.334 -4.352 -3.941 1.00 0.56 H new ATOM 0 HG12 ILE A 58 -0.418 -5.269 -1.628 1.00 0.57 H new ATOM 0 HG13 ILE A 58 -0.112 -6.331 -2.989 1.00 0.57 H new ATOM 0 HG21 ILE A 58 1.424 -3.046 -1.876 1.00 0.56 H new ATOM 0 HG22 ILE A 58 0.703 -2.130 -3.221 1.00 0.56 H new ATOM 0 HG23 ILE A 58 -0.338 -2.811 -1.948 1.00 0.56 H new ATOM 0 HD11 ILE A 58 1.485 -6.766 -1.160 1.00 0.79 H new ATOM 0 HD12 ILE A 58 2.337 -6.150 -2.596 1.00 0.79 H new ATOM 0 HD13 ILE A 58 2.026 -5.072 -1.214 1.00 0.79 H new ATOM 896 N ILE A 59 0.162 -2.627 -5.896 1.00 0.58 N ATOM 897 CA ILE A 59 0.237 -1.382 -6.643 1.00 0.63 C ATOM 898 C ILE A 59 -1.020 -1.200 -7.493 1.00 0.68 C ATOM 899 O ILE A 59 -1.679 -0.171 -7.390 1.00 0.72 O ATOM 900 CB ILE A 59 1.549 -1.332 -7.452 1.00 0.67 C ATOM 901 CG1 ILE A 59 2.738 -1.155 -6.486 1.00 0.90 C ATOM 902 CG2 ILE A 59 1.539 -0.201 -8.491 1.00 0.94 C ATOM 903 CD1 ILE A 59 4.095 -1.360 -7.164 1.00 1.33 C ATOM 0 H ILE A 59 0.974 -3.232 -6.019 1.00 0.58 H new ATOM 0 HA ILE A 59 0.265 -0.533 -5.960 1.00 0.63 H new ATOM 0 HB ILE A 59 1.648 -2.271 -7.996 1.00 0.67 H new ATOM 0 HG12 ILE A 59 2.702 -0.155 -6.053 1.00 0.90 H new ATOM 0 HG13 ILE A 59 2.639 -1.863 -5.663 1.00 0.90 H new ATOM 0 HG21 ILE A 59 2.482 -0.202 -9.038 1.00 0.94 H new ATOM 0 HG22 ILE A 59 0.715 -0.354 -9.188 1.00 0.94 H new ATOM 0 HG23 ILE A 59 1.414 0.756 -7.985 1.00 0.94 H new ATOM 0 HD11 ILE A 59 4.892 -1.222 -6.433 1.00 1.33 H new ATOM 0 HD12 ILE A 59 4.149 -2.369 -7.573 1.00 1.33 H new ATOM 0 HD13 ILE A 59 4.212 -0.635 -7.969 1.00 1.33 H new ATOM 915 N HIS A 60 -1.377 -2.193 -8.307 1.00 0.73 N ATOM 916 CA HIS A 60 -2.495 -2.072 -9.230 1.00 0.88 C ATOM 917 C HIS A 60 -3.831 -2.012 -8.495 1.00 0.79 C ATOM 918 O HIS A 60 -4.762 -1.352 -8.953 1.00 0.80 O ATOM 919 CB HIS A 60 -2.452 -3.183 -10.280 1.00 1.12 C ATOM 920 CG HIS A 60 -1.254 -3.062 -11.185 1.00 1.63 C ATOM 921 ND1 HIS A 60 -0.756 -1.892 -11.720 1.00 2.85 N ATOM 922 CD2 HIS A 60 -0.455 -4.086 -11.612 1.00 1.65 C ATOM 923 CE1 HIS A 60 0.328 -2.213 -12.446 1.00 3.17 C ATOM 924 NE2 HIS A 60 0.552 -3.543 -12.424 1.00 2.46 N ATOM 0 H HIS A 60 -0.901 -3.095 -8.342 1.00 0.73 H new ATOM 0 HA HIS A 60 -2.398 -1.124 -9.759 1.00 0.88 H new ATOM 0 HB2 HIS A 60 -2.432 -4.152 -9.781 1.00 1.12 H new ATOM 0 HB3 HIS A 60 -3.362 -3.151 -10.878 1.00 1.12 H new ATOM 0 HD1 HIS A 60 -1.140 -0.956 -11.589 1.00 2.85 H new ATOM 0 HD2 HIS A 60 -0.578 -5.131 -11.367 1.00 1.65 H new ATOM 0 HE1 HIS A 60 0.940 -1.499 -12.978 1.00 3.17 H new ATOM 932 N THR A 61 -3.939 -2.659 -7.336 1.00 0.75 N ATOM 933 CA THR A 61 -5.133 -2.520 -6.524 1.00 0.76 C ATOM 934 C THR A 61 -5.239 -1.079 -6.023 1.00 0.66 C ATOM 935 O THR A 61 -6.267 -0.430 -6.210 1.00 0.74 O ATOM 936 CB THR A 61 -5.135 -3.568 -5.407 1.00 0.79 C ATOM 937 OG1 THR A 61 -5.116 -4.841 -6.014 1.00 0.98 O ATOM 938 CG2 THR A 61 -6.405 -3.481 -4.557 1.00 0.89 C ATOM 0 H THR A 61 -3.224 -3.274 -6.948 1.00 0.75 H new ATOM 0 HA THR A 61 -6.028 -2.713 -7.115 1.00 0.76 H new ATOM 0 HB THR A 61 -4.270 -3.397 -4.766 1.00 0.79 H new ATOM 0 HG1 THR A 61 -4.203 -5.054 -6.298 1.00 0.98 H new ATOM 0 HG21 THR A 61 -6.372 -4.239 -3.775 1.00 0.89 H new ATOM 0 HG22 THR A 61 -6.471 -2.493 -4.102 1.00 0.89 H new ATOM 0 HG23 THR A 61 -7.278 -3.649 -5.188 1.00 0.89 H new ATOM 946 N ILE A 62 -4.179 -0.553 -5.405 1.00 0.55 N ATOM 947 CA ILE A 62 -4.204 0.793 -4.844 1.00 0.53 C ATOM 948 C ILE A 62 -4.357 1.852 -5.948 1.00 0.63 C ATOM 949 O ILE A 62 -5.044 2.852 -5.749 1.00 0.73 O ATOM 950 CB ILE A 62 -2.997 0.993 -3.907 1.00 0.61 C ATOM 951 CG1 ILE A 62 -2.962 -0.049 -2.765 1.00 0.75 C ATOM 952 CG2 ILE A 62 -3.009 2.397 -3.289 1.00 0.77 C ATOM 953 CD1 ILE A 62 -4.335 -0.395 -2.180 1.00 1.89 C ATOM 0 H ILE A 62 -3.293 -1.043 -5.282 1.00 0.55 H new ATOM 0 HA ILE A 62 -5.088 0.925 -4.220 1.00 0.53 H new ATOM 0 HB ILE A 62 -2.108 0.864 -4.524 1.00 0.61 H new ATOM 0 HG12 ILE A 62 -2.499 -0.963 -3.138 1.00 0.75 H new ATOM 0 HG13 ILE A 62 -2.325 0.328 -1.965 1.00 0.75 H new ATOM 0 HG21 ILE A 62 -2.147 2.513 -2.632 1.00 0.77 H new ATOM 0 HG22 ILE A 62 -2.964 3.144 -4.082 1.00 0.77 H new ATOM 0 HG23 ILE A 62 -3.925 2.533 -2.714 1.00 0.77 H new ATOM 0 HD11 ILE A 62 -4.217 -1.132 -1.386 1.00 1.89 H new ATOM 0 HD12 ILE A 62 -4.795 0.506 -1.773 1.00 1.89 H new ATOM 0 HD13 ILE A 62 -4.972 -0.805 -2.964 1.00 1.89 H new ATOM 965 N GLU A 63 -3.787 1.603 -7.129 1.00 0.64 N ATOM 966 CA GLU A 63 -4.063 2.332 -8.350 1.00 0.76 C ATOM 967 C GLU A 63 -5.577 2.309 -8.606 1.00 0.81 C ATOM 968 O GLU A 63 -6.232 3.349 -8.641 1.00 0.88 O ATOM 969 CB GLU A 63 -3.239 1.661 -9.457 1.00 0.84 C ATOM 970 CG GLU A 63 -3.226 2.386 -10.797 1.00 1.07 C ATOM 971 CD GLU A 63 -2.438 1.616 -11.860 1.00 2.06 C ATOM 972 OE1 GLU A 63 -1.784 0.609 -11.499 1.00 2.92 O ATOM 973 OE2 GLU A 63 -2.508 2.043 -13.030 1.00 3.00 O ATOM 0 H GLU A 63 -3.098 0.861 -7.257 1.00 0.64 H new ATOM 0 HA GLU A 63 -3.779 3.383 -8.300 1.00 0.76 H new ATOM 0 HB2 GLU A 63 -2.211 1.559 -9.109 1.00 0.84 H new ATOM 0 HB3 GLU A 63 -3.625 0.653 -9.613 1.00 0.84 H new ATOM 0 HG2 GLU A 63 -4.250 2.531 -11.140 1.00 1.07 H new ATOM 0 HG3 GLU A 63 -2.789 3.376 -10.669 1.00 1.07 H new ATOM 980 N SER A 64 -6.145 1.104 -8.725 1.00 0.81 N ATOM 981 CA SER A 64 -7.557 0.892 -9.014 1.00 0.90 C ATOM 982 C SER A 64 -8.495 1.494 -7.962 1.00 0.84 C ATOM 983 O SER A 64 -9.637 1.801 -8.297 1.00 0.81 O ATOM 984 CB SER A 64 -7.849 -0.598 -9.214 1.00 0.97 C ATOM 985 OG SER A 64 -9.170 -0.779 -9.695 1.00 1.32 O ATOM 0 H SER A 64 -5.621 0.235 -8.620 1.00 0.81 H new ATOM 0 HA SER A 64 -7.762 1.427 -9.942 1.00 0.90 H new ATOM 0 HB2 SER A 64 -7.136 -1.024 -9.920 1.00 0.97 H new ATOM 0 HB3 SER A 64 -7.721 -1.130 -8.272 1.00 0.97 H new ATOM 0 HG SER A 64 -9.344 -1.735 -9.820 1.00 1.32 H new ATOM 991 N LEU A 65 -8.059 1.650 -6.705 1.00 0.88 N ATOM 992 CA LEU A 65 -8.847 2.370 -5.702 1.00 0.98 C ATOM 993 C LEU A 65 -9.094 3.831 -6.108 1.00 1.08 C ATOM 994 O LEU A 65 -10.012 4.456 -5.580 1.00 1.22 O ATOM 995 CB LEU A 65 -8.181 2.327 -4.312 1.00 1.19 C ATOM 996 CG LEU A 65 -8.644 1.219 -3.348 1.00 1.21 C ATOM 997 CD1 LEU A 65 -10.139 1.300 -3.027 1.00 2.75 C ATOM 998 CD2 LEU A 65 -8.285 -0.185 -3.833 1.00 1.88 C ATOM 0 H LEU A 65 -7.169 1.288 -6.362 1.00 0.88 H new ATOM 0 HA LEU A 65 -9.807 1.858 -5.646 1.00 0.98 H new ATOM 0 HB2 LEU A 65 -7.105 2.224 -4.455 1.00 1.19 H new ATOM 0 HB3 LEU A 65 -8.347 3.289 -3.827 1.00 1.19 H new ATOM 0 HG LEU A 65 -8.091 1.403 -2.427 1.00 1.21 H new ATOM 0 HD11 LEU A 65 -10.409 0.495 -2.344 1.00 2.75 H new ATOM 0 HD12 LEU A 65 -10.360 2.260 -2.561 1.00 2.75 H new ATOM 0 HD13 LEU A 65 -10.715 1.203 -3.947 1.00 2.75 H new ATOM 0 HD21 LEU A 65 -8.638 -0.921 -3.111 1.00 1.88 H new ATOM 0 HD22 LEU A 65 -8.757 -0.368 -4.798 1.00 1.88 H new ATOM 0 HD23 LEU A 65 -7.203 -0.269 -3.937 1.00 1.88 H new ATOM 1010 N GLY A 66 -8.283 4.385 -7.014 1.00 1.09 N ATOM 1011 CA GLY A 66 -8.350 5.780 -7.413 1.00 1.09 C ATOM 1012 C GLY A 66 -7.395 6.617 -6.567 1.00 0.91 C ATOM 1013 O GLY A 66 -7.707 7.751 -6.207 1.00 1.02 O ATOM 0 H GLY A 66 -7.551 3.861 -7.495 1.00 1.09 H new ATOM 0 HA2 GLY A 66 -8.093 5.877 -8.468 1.00 1.09 H new ATOM 0 HA3 GLY A 66 -9.369 6.150 -7.298 1.00 1.09 H new ATOM 1017 N PHE A 67 -6.219 6.057 -6.276 1.00 0.74 N ATOM 1018 CA PHE A 67 -5.097 6.733 -5.645 1.00 0.69 C ATOM 1019 C PHE A 67 -3.894 6.505 -6.563 1.00 0.72 C ATOM 1020 O PHE A 67 -3.965 5.623 -7.416 1.00 0.82 O ATOM 1021 CB PHE A 67 -4.864 6.141 -4.247 1.00 0.72 C ATOM 1022 CG PHE A 67 -6.079 6.074 -3.331 1.00 0.73 C ATOM 1023 CD1 PHE A 67 -6.925 7.188 -3.177 1.00 2.27 C ATOM 1024 CD2 PHE A 67 -6.353 4.896 -2.609 1.00 1.77 C ATOM 1025 CE1 PHE A 67 -8.028 7.129 -2.308 1.00 2.19 C ATOM 1026 CE2 PHE A 67 -7.450 4.841 -1.729 1.00 1.86 C ATOM 1027 CZ PHE A 67 -8.285 5.959 -1.573 1.00 0.71 C ATOM 0 H PHE A 67 -6.020 5.079 -6.485 1.00 0.74 H new ATOM 0 HA PHE A 67 -5.274 7.800 -5.513 1.00 0.69 H new ATOM 0 HB2 PHE A 67 -4.468 5.132 -4.364 1.00 0.72 H new ATOM 0 HB3 PHE A 67 -4.093 6.730 -3.750 1.00 0.72 H new ATOM 0 HD1 PHE A 67 -6.725 8.094 -3.730 1.00 2.27 H new ATOM 0 HD2 PHE A 67 -5.718 4.031 -2.731 1.00 1.77 H new ATOM 0 HE1 PHE A 67 -8.679 7.984 -2.205 1.00 2.19 H new ATOM 0 HE2 PHE A 67 -7.650 3.937 -1.173 1.00 1.86 H new ATOM 0 HZ PHE A 67 -9.121 5.920 -0.891 1.00 0.71 H new ATOM 1037 N GLU A 68 -2.810 7.277 -6.428 1.00 0.74 N ATOM 1038 CA GLU A 68 -1.687 7.218 -7.368 1.00 0.79 C ATOM 1039 C GLU A 68 -0.396 6.693 -6.726 1.00 0.81 C ATOM 1040 O GLU A 68 0.437 7.490 -6.303 1.00 0.88 O ATOM 1041 CB GLU A 68 -1.499 8.579 -8.062 1.00 0.89 C ATOM 1042 CG GLU A 68 -1.658 9.768 -7.108 1.00 2.60 C ATOM 1043 CD GLU A 68 -0.907 10.988 -7.606 1.00 3.19 C ATOM 1044 OE1 GLU A 68 0.288 11.109 -7.271 1.00 3.90 O ATOM 1045 OE2 GLU A 68 -1.517 11.877 -8.235 1.00 3.90 O ATOM 0 H GLU A 68 -2.687 7.952 -5.673 1.00 0.74 H new ATOM 0 HA GLU A 68 -1.936 6.484 -8.135 1.00 0.79 H new ATOM 0 HB2 GLU A 68 -0.509 8.615 -8.516 1.00 0.89 H new ATOM 0 HB3 GLU A 68 -2.224 8.671 -8.871 1.00 0.89 H new ATOM 0 HG2 GLU A 68 -2.715 10.010 -7.000 1.00 2.60 H new ATOM 0 HG3 GLU A 68 -1.292 9.493 -6.119 1.00 2.60 H new ATOM 1052 N PRO A 69 -0.208 5.364 -6.627 1.00 0.80 N ATOM 1053 CA PRO A 69 0.937 4.789 -5.941 1.00 0.87 C ATOM 1054 C PRO A 69 2.209 4.846 -6.790 1.00 0.85 C ATOM 1055 O PRO A 69 2.163 4.735 -8.014 1.00 1.56 O ATOM 1056 CB PRO A 69 0.527 3.348 -5.629 1.00 0.94 C ATOM 1057 CG PRO A 69 -0.411 2.996 -6.775 1.00 0.86 C ATOM 1058 CD PRO A 69 -1.140 4.315 -7.023 1.00 0.80 C ATOM 0 HA PRO A 69 1.183 5.347 -5.038 1.00 0.87 H new ATOM 0 HB2 PRO A 69 1.390 2.682 -5.596 1.00 0.94 H new ATOM 0 HB3 PRO A 69 0.028 3.272 -4.663 1.00 0.94 H new ATOM 0 HG2 PRO A 69 0.134 2.662 -7.658 1.00 0.86 H new ATOM 0 HG3 PRO A 69 -1.100 2.196 -6.504 1.00 0.86 H new ATOM 0 HD2 PRO A 69 -1.420 4.416 -8.072 1.00 0.80 H new ATOM 0 HD3 PRO A 69 -2.060 4.369 -6.441 1.00 0.80 H new ATOM 1066 N SER A 70 3.363 4.997 -6.136 1.00 0.84 N ATOM 1067 CA SER A 70 4.686 4.879 -6.732 1.00 0.95 C ATOM 1068 C SER A 70 5.674 4.482 -5.634 1.00 0.95 C ATOM 1069 O SER A 70 5.519 4.890 -4.485 1.00 1.07 O ATOM 1070 CB SER A 70 5.081 6.206 -7.388 1.00 1.07 C ATOM 1071 OG SER A 70 4.335 6.394 -8.575 1.00 2.01 O ATOM 0 H SER A 70 3.398 5.213 -5.140 1.00 0.84 H new ATOM 0 HA SER A 70 4.692 4.115 -7.509 1.00 0.95 H new ATOM 0 HB2 SER A 70 4.900 7.031 -6.699 1.00 1.07 H new ATOM 0 HB3 SER A 70 6.147 6.208 -7.614 1.00 1.07 H new ATOM 0 HG SER A 70 3.531 5.835 -8.548 1.00 2.01 H new ATOM 1077 N LEU A 71 6.666 3.656 -5.968 1.00 1.06 N ATOM 1078 CA LEU A 71 7.641 3.160 -5.004 1.00 1.16 C ATOM 1079 C LEU A 71 8.442 4.307 -4.395 1.00 1.41 C ATOM 1080 O LEU A 71 8.784 5.264 -5.087 1.00 1.73 O ATOM 1081 CB LEU A 71 8.595 2.177 -5.694 1.00 1.36 C ATOM 1082 CG LEU A 71 7.900 0.833 -5.948 1.00 2.26 C ATOM 1083 CD1 LEU A 71 8.507 0.138 -7.171 1.00 2.84 C ATOM 1084 CD2 LEU A 71 8.027 -0.080 -4.726 1.00 3.74 C ATOM 0 H LEU A 71 6.814 3.313 -6.917 1.00 1.06 H new ATOM 0 HA LEU A 71 7.103 2.653 -4.203 1.00 1.16 H new ATOM 0 HB2 LEU A 71 8.938 2.599 -6.639 1.00 1.36 H new ATOM 0 HB3 LEU A 71 9.478 2.024 -5.074 1.00 1.36 H new ATOM 0 HG LEU A 71 6.845 1.030 -6.136 1.00 2.26 H new ATOM 0 HD11 LEU A 71 8.002 -0.814 -7.336 1.00 2.84 H new ATOM 0 HD12 LEU A 71 8.383 0.772 -8.049 1.00 2.84 H new ATOM 0 HD13 LEU A 71 9.569 -0.040 -6.999 1.00 2.84 H new ATOM 0 HD21 LEU A 71 7.528 -1.028 -4.927 1.00 3.74 H new ATOM 0 HD22 LEU A 71 9.081 -0.262 -4.516 1.00 3.74 H new ATOM 0 HD23 LEU A 71 7.563 0.399 -3.864 1.00 3.74 H new