USER MOD reduce.3.24.130724 H: found=0, std=0, add=547, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 542 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 60 HIS : no HD1:sc= -0.505 K(o=0.71,f=-1.4) USER MOD Set 1.2: A 61 THR OG1 : rot 81:sc= 1.21 USER MOD Set 2.1: A 20 HIS : no HE2:sc= -0.869 K(o=1.3,f=-12!) USER MOD Set 2.2: A 21 LYS NZ :NH3+ 162:sc= 2.14 (180deg=0.106) USER MOD Set 3.1: A 15 CYS SG : rot 180:sc= 0.171 USER MOD Set 3.2: A 17 SER OG : rot 121:sc= 0.439 USER MOD Set 3.3: A 18 CYS SG : rot -109:sc= -0.648 USER MOD Single : A 13 MET CE :methyl 173:sc= -0.434 (180deg=-0.674) USER MOD Single : A 14 THR OG1 : rot -36:sc= 0.907 USER MOD Single : A 24 SER OG : rot 84:sc= 1.2 USER MOD Single : A 25 SER OG : rot -160:sc= 0 USER MOD Single : A 27 THR OG1 : rot -75:sc= 1.11 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 HIS : no HE2:sc= -0.766 K(o=-0.77,f=-6.3!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 24:sc= -0.311 USER MOD Single : A 36 SER OG : rot 32:sc= 1.27 USER MOD Single : A 41 THR OG1 : rot -46:sc= 0.0627 USER MOD Single : A 42 ASN : amide:sc= 0.786 K(o=0.79,f=-0.096) USER MOD Single : A 43 LYS NZ :NH3+ 142:sc= 0.41 (180deg=-3.63!) USER MOD Single : A 45 HIS : no HE2:sc= -0.43 K(o=-0.43,f=-5.8!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 150:sc= 0 USER MOD Single : A 64 SER OG : rot 69:sc= 1.15 USER MOD Single : A 70 SER OG : rot 61:sc= 1.54 USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 5 -9.116 -2.114 -5.659 1.00 1.07 N ATOM 47 CA VAL A 5 -8.179 -1.030 -5.918 1.00 0.86 C ATOM 48 C VAL A 5 -8.346 0.045 -4.841 1.00 0.81 C ATOM 49 O VAL A 5 -9.462 0.502 -4.601 1.00 1.16 O ATOM 50 CB VAL A 5 -8.346 -0.476 -7.348 1.00 1.14 C ATOM 51 CG1 VAL A 5 -8.175 -1.595 -8.380 1.00 2.41 C ATOM 52 CG2 VAL A 5 -9.692 0.216 -7.604 1.00 2.50 C ATOM 0 HA VAL A 5 -7.157 -1.406 -5.864 1.00 0.86 H new ATOM 0 HB VAL A 5 -7.568 0.280 -7.450 1.00 1.14 H new ATOM 0 HG11 VAL A 5 -8.296 -1.186 -9.383 1.00 2.41 H new ATOM 0 HG12 VAL A 5 -7.180 -2.030 -8.283 1.00 2.41 H new ATOM 0 HG13 VAL A 5 -8.927 -2.366 -8.209 1.00 2.41 H new ATOM 0 HG21 VAL A 5 -9.726 0.576 -8.632 1.00 2.50 H new ATOM 0 HG22 VAL A 5 -10.503 -0.494 -7.441 1.00 2.50 H new ATOM 0 HG23 VAL A 5 -9.804 1.058 -6.921 1.00 2.50 H new ATOM 62 N LEU A 6 -7.256 0.454 -4.187 1.00 0.69 N ATOM 63 CA LEU A 6 -7.249 1.616 -3.309 1.00 0.83 C ATOM 64 C LEU A 6 -5.934 2.374 -3.464 1.00 0.83 C ATOM 65 O LEU A 6 -4.855 1.779 -3.463 1.00 0.74 O ATOM 66 CB LEU A 6 -7.471 1.237 -1.833 1.00 1.03 C ATOM 67 CG LEU A 6 -8.955 1.068 -1.455 1.00 1.60 C ATOM 68 CD1 LEU A 6 -9.346 -0.408 -1.344 1.00 2.21 C ATOM 69 CD2 LEU A 6 -9.239 1.747 -0.108 1.00 2.43 C ATOM 0 H LEU A 6 -6.353 -0.016 -4.255 1.00 0.69 H new ATOM 0 HA LEU A 6 -8.081 2.255 -3.605 1.00 0.83 H new ATOM 0 HB2 LEU A 6 -6.943 0.307 -1.622 1.00 1.03 H new ATOM 0 HB3 LEU A 6 -7.029 2.005 -1.199 1.00 1.03 H new ATOM 0 HG LEU A 6 -9.543 1.531 -2.247 1.00 1.60 H new ATOM 0 HD11 LEU A 6 -10.400 -0.486 -1.076 1.00 2.21 H new ATOM 0 HD12 LEU A 6 -9.177 -0.902 -2.301 1.00 2.21 H new ATOM 0 HD13 LEU A 6 -8.740 -0.888 -0.576 1.00 2.21 H new ATOM 0 HD21 LEU A 6 -10.291 1.621 0.148 1.00 2.43 H new ATOM 0 HD22 LEU A 6 -8.620 1.293 0.666 1.00 2.43 H new ATOM 0 HD23 LEU A 6 -9.008 2.810 -0.180 1.00 2.43 H new ATOM 81 N GLU A 7 -6.055 3.700 -3.551 1.00 1.08 N ATOM 82 CA GLU A 7 -4.973 4.653 -3.413 1.00 1.08 C ATOM 83 C GLU A 7 -4.899 5.036 -1.935 1.00 1.01 C ATOM 84 O GLU A 7 -5.618 5.935 -1.500 1.00 1.46 O ATOM 85 CB GLU A 7 -5.282 5.879 -4.285 1.00 1.08 C ATOM 86 CG GLU A 7 -5.245 5.559 -5.787 1.00 1.17 C ATOM 87 CD GLU A 7 -3.836 5.617 -6.343 1.00 2.03 C ATOM 88 OE1 GLU A 7 -2.870 5.404 -5.583 1.00 3.13 O ATOM 89 OE2 GLU A 7 -3.666 5.876 -7.557 1.00 3.03 O ATOM 0 H GLU A 7 -6.953 4.150 -3.728 1.00 1.08 H new ATOM 0 HA GLU A 7 -4.018 4.238 -3.736 1.00 1.08 H new ATOM 0 HB2 GLU A 7 -6.267 6.267 -4.024 1.00 1.08 H new ATOM 0 HB3 GLU A 7 -4.561 6.667 -4.067 1.00 1.08 H new ATOM 0 HG2 GLU A 7 -5.662 4.566 -5.957 1.00 1.17 H new ATOM 0 HG3 GLU A 7 -5.877 6.266 -6.324 1.00 1.17 H new ATOM 96 N LEU A 8 -4.068 4.347 -1.153 1.00 0.69 N ATOM 97 CA LEU A 8 -3.831 4.722 0.238 1.00 0.70 C ATOM 98 C LEU A 8 -2.607 5.631 0.279 1.00 0.61 C ATOM 99 O LEU A 8 -1.530 5.268 -0.188 1.00 0.53 O ATOM 100 CB LEU A 8 -3.728 3.523 1.197 1.00 0.78 C ATOM 101 CG LEU A 8 -2.981 2.324 0.605 1.00 0.93 C ATOM 102 CD1 LEU A 8 -2.183 1.584 1.679 1.00 0.98 C ATOM 103 CD2 LEU A 8 -3.972 1.336 -0.022 1.00 1.66 C ATOM 0 H LEU A 8 -3.548 3.525 -1.461 1.00 0.69 H new ATOM 0 HA LEU A 8 -4.701 5.263 0.610 1.00 0.70 H new ATOM 0 HB2 LEU A 8 -3.222 3.841 2.109 1.00 0.78 H new ATOM 0 HB3 LEU A 8 -4.732 3.210 1.482 1.00 0.78 H new ATOM 0 HG LEU A 8 -2.299 2.709 -0.153 1.00 0.93 H new ATOM 0 HD11 LEU A 8 -1.664 0.738 1.228 1.00 0.98 H new ATOM 0 HD12 LEU A 8 -1.454 2.262 2.123 1.00 0.98 H new ATOM 0 HD13 LEU A 8 -2.861 1.223 2.452 1.00 0.98 H new ATOM 0 HD21 LEU A 8 -3.427 0.489 -0.439 1.00 1.66 H new ATOM 0 HD22 LEU A 8 -4.665 0.982 0.741 1.00 1.66 H new ATOM 0 HD23 LEU A 8 -4.530 1.834 -0.815 1.00 1.66 H new ATOM 115 N VAL A 9 -2.796 6.837 0.804 1.00 0.69 N ATOM 116 CA VAL A 9 -1.767 7.851 0.901 1.00 0.69 C ATOM 117 C VAL A 9 -0.914 7.518 2.122 1.00 0.59 C ATOM 118 O VAL A 9 -1.407 7.550 3.248 1.00 0.71 O ATOM 119 CB VAL A 9 -2.371 9.266 0.889 1.00 0.96 C ATOM 120 CG1 VAL A 9 -1.277 10.264 0.491 1.00 1.45 C ATOM 121 CG2 VAL A 9 -3.501 9.391 -0.148 1.00 1.38 C ATOM 0 H VAL A 9 -3.694 7.138 1.182 1.00 0.69 H new ATOM 0 HA VAL A 9 -1.113 7.850 0.029 1.00 0.69 H new ATOM 0 HB VAL A 9 -2.770 9.467 1.883 1.00 0.96 H new ATOM 0 HG11 VAL A 9 -1.691 11.272 0.478 1.00 1.45 H new ATOM 0 HG12 VAL A 9 -0.461 10.216 1.212 1.00 1.45 H new ATOM 0 HG13 VAL A 9 -0.900 10.014 -0.501 1.00 1.45 H new ATOM 0 HG21 VAL A 9 -3.903 10.404 -0.128 1.00 1.38 H new ATOM 0 HG22 VAL A 9 -3.108 9.177 -1.142 1.00 1.38 H new ATOM 0 HG23 VAL A 9 -4.293 8.681 0.090 1.00 1.38 H new ATOM 131 N VAL A 10 0.334 7.113 1.881 1.00 0.49 N ATOM 132 CA VAL A 10 1.229 6.538 2.861 1.00 0.45 C ATOM 133 C VAL A 10 2.090 7.655 3.437 1.00 0.51 C ATOM 134 O VAL A 10 3.145 7.978 2.899 1.00 0.62 O ATOM 135 CB VAL A 10 2.050 5.399 2.226 1.00 0.40 C ATOM 136 CG1 VAL A 10 1.202 4.125 2.148 1.00 0.57 C ATOM 137 CG2 VAL A 10 2.584 5.686 0.818 1.00 0.64 C ATOM 0 H VAL A 10 0.757 7.184 0.956 1.00 0.49 H new ATOM 0 HA VAL A 10 0.675 6.085 3.683 1.00 0.45 H new ATOM 0 HB VAL A 10 2.915 5.288 2.880 1.00 0.40 H new ATOM 0 HG11 VAL A 10 1.789 3.324 1.698 1.00 0.57 H new ATOM 0 HG12 VAL A 10 0.895 3.830 3.151 1.00 0.57 H new ATOM 0 HG13 VAL A 10 0.318 4.313 1.539 1.00 0.57 H new ATOM 0 HG21 VAL A 10 3.147 4.824 0.460 1.00 0.64 H new ATOM 0 HG22 VAL A 10 1.749 5.879 0.145 1.00 0.64 H new ATOM 0 HG23 VAL A 10 3.236 6.559 0.847 1.00 0.64 H new ATOM 147 N ARG A 11 1.653 8.262 4.540 1.00 0.55 N ATOM 148 CA ARG A 11 2.363 9.419 5.069 1.00 0.67 C ATOM 149 C ARG A 11 3.608 8.927 5.804 1.00 0.65 C ATOM 150 O ARG A 11 3.538 7.932 6.526 1.00 0.72 O ATOM 151 CB ARG A 11 1.479 10.271 5.996 1.00 0.88 C ATOM 152 CG ARG A 11 -0.004 10.267 5.604 1.00 1.47 C ATOM 153 CD ARG A 11 -0.785 11.291 6.433 1.00 1.84 C ATOM 154 NE ARG A 11 -2.202 10.911 6.505 1.00 3.30 N ATOM 155 CZ ARG A 11 -3.205 11.638 7.014 1.00 4.28 C ATOM 156 NH1 ARG A 11 -3.011 12.913 7.368 1.00 4.50 N ATOM 157 NH2 ARG A 11 -4.394 11.053 7.164 1.00 5.84 N ATOM 0 H ARG A 11 0.830 7.978 5.072 1.00 0.55 H new ATOM 0 HA ARG A 11 2.647 10.066 4.239 1.00 0.67 H new ATOM 0 HB2 ARG A 11 1.577 9.903 7.017 1.00 0.88 H new ATOM 0 HB3 ARG A 11 1.845 11.298 5.991 1.00 0.88 H new ATOM 0 HG2 ARG A 11 -0.106 10.497 4.543 1.00 1.47 H new ATOM 0 HG3 ARG A 11 -0.423 9.272 5.756 1.00 1.47 H new ATOM 0 HD2 ARG A 11 -0.366 11.352 7.437 1.00 1.84 H new ATOM 0 HD3 ARG A 11 -0.689 12.281 5.987 1.00 1.84 H new ATOM 0 HE ARG A 11 -2.448 9.996 6.127 1.00 3.30 H new ATOM 0 HH11 ARG A 11 -2.092 13.341 7.251 1.00 4.50 H new ATOM 0 HH12 ARG A 11 -3.782 13.458 7.755 1.00 4.50 H new ATOM 0 HH21 ARG A 11 -4.520 10.078 6.894 1.00 5.84 H new ATOM 0 HH22 ARG A 11 -5.177 11.581 7.549 1.00 5.84 H new ATOM 171 N GLY A 12 4.740 9.610 5.606 1.00 0.73 N ATOM 172 CA GLY A 12 6.013 9.293 6.238 1.00 0.81 C ATOM 173 C GLY A 12 7.097 9.091 5.184 1.00 0.83 C ATOM 174 O GLY A 12 8.148 9.726 5.245 1.00 1.14 O ATOM 0 H GLY A 12 4.792 10.418 4.985 1.00 0.73 H new ATOM 0 HA2 GLY A 12 6.300 10.098 6.914 1.00 0.81 H new ATOM 0 HA3 GLY A 12 5.912 8.391 6.841 1.00 0.81 H new ATOM 178 N MET A 13 6.843 8.214 4.209 1.00 0.71 N ATOM 179 CA MET A 13 7.790 7.911 3.156 1.00 0.77 C ATOM 180 C MET A 13 8.117 9.146 2.315 1.00 0.86 C ATOM 181 O MET A 13 7.233 9.967 2.062 1.00 1.18 O ATOM 182 CB MET A 13 7.184 6.809 2.290 1.00 1.01 C ATOM 183 CG MET A 13 5.861 7.254 1.649 1.00 1.10 C ATOM 184 SD MET A 13 5.944 7.712 -0.093 1.00 1.70 S ATOM 185 CE MET A 13 6.311 6.078 -0.737 1.00 1.28 C ATOM 0 H MET A 13 5.967 7.696 4.136 1.00 0.71 H new ATOM 0 HA MET A 13 8.731 7.579 3.594 1.00 0.77 H new ATOM 0 HB2 MET A 13 7.891 6.530 1.509 1.00 1.01 H new ATOM 0 HB3 MET A 13 7.013 5.921 2.898 1.00 1.01 H new ATOM 0 HG2 MET A 13 5.137 6.446 1.758 1.00 1.10 H new ATOM 0 HG3 MET A 13 5.476 8.105 2.210 1.00 1.10 H new ATOM 0 HE1 MET A 13 6.284 6.102 -1.826 1.00 1.28 H new ATOM 0 HE2 MET A 13 7.303 5.770 -0.405 1.00 1.28 H new ATOM 0 HE3 MET A 13 5.570 5.368 -0.371 1.00 1.28 H new ATOM 195 N THR A 14 9.371 9.279 1.868 1.00 0.82 N ATOM 196 CA THR A 14 9.799 10.468 1.138 1.00 1.08 C ATOM 197 C THR A 14 11.033 10.242 0.248 1.00 0.89 C ATOM 198 O THR A 14 11.620 11.224 -0.210 1.00 1.06 O ATOM 199 CB THR A 14 9.995 11.629 2.136 1.00 1.73 C ATOM 200 OG1 THR A 14 10.260 12.838 1.454 1.00 2.50 O ATOM 201 CG2 THR A 14 11.120 11.354 3.139 1.00 1.95 C ATOM 0 H THR A 14 10.101 8.579 2.000 1.00 0.82 H new ATOM 0 HA THR A 14 9.010 10.728 0.433 1.00 1.08 H new ATOM 0 HB THR A 14 9.062 11.718 2.693 1.00 1.73 H new ATOM 0 HG1 THR A 14 10.801 12.653 0.658 1.00 2.50 H new ATOM 0 HG21 THR A 14 11.217 12.201 3.818 1.00 1.95 H new ATOM 0 HG22 THR A 14 10.887 10.456 3.710 1.00 1.95 H new ATOM 0 HG23 THR A 14 12.058 11.210 2.603 1.00 1.95 H new ATOM 209 N CYS A 15 11.428 8.995 -0.036 1.00 0.82 N ATOM 210 CA CYS A 15 12.595 8.716 -0.864 1.00 0.81 C ATOM 211 C CYS A 15 12.547 7.271 -1.354 1.00 0.76 C ATOM 212 O CYS A 15 11.842 6.441 -0.777 1.00 0.73 O ATOM 213 CB CYS A 15 13.887 9.011 -0.083 1.00 1.03 C ATOM 214 SG CYS A 15 13.866 8.568 1.674 1.00 1.74 S ATOM 0 H CYS A 15 10.948 8.161 0.301 1.00 0.82 H new ATOM 0 HA CYS A 15 12.586 9.368 -1.737 1.00 0.81 H new ATOM 0 HB2 CYS A 15 14.708 8.479 -0.563 1.00 1.03 H new ATOM 0 HB3 CYS A 15 14.105 10.076 -0.167 1.00 1.03 H new ATOM 0 HG CYS A 15 15.012 8.866 2.210 1.00 1.74 H new ATOM 219 N ALA A 16 13.311 6.981 -2.416 1.00 0.82 N ATOM 220 CA ALA A 16 13.457 5.659 -3.028 1.00 0.91 C ATOM 221 C ALA A 16 13.650 4.571 -1.970 1.00 0.99 C ATOM 222 O ALA A 16 13.099 3.473 -2.075 1.00 1.05 O ATOM 223 CB ALA A 16 14.640 5.679 -3.998 1.00 1.06 C ATOM 0 H ALA A 16 13.866 7.693 -2.890 1.00 0.82 H new ATOM 0 HA ALA A 16 12.542 5.425 -3.572 1.00 0.91 H new ATOM 0 HB1 ALA A 16 14.752 4.696 -4.456 1.00 1.06 H new ATOM 0 HB2 ALA A 16 14.461 6.423 -4.775 1.00 1.06 H new ATOM 0 HB3 ALA A 16 15.551 5.932 -3.456 1.00 1.06 H new ATOM 229 N SER A 17 14.431 4.909 -0.942 1.00 1.08 N ATOM 230 CA SER A 17 14.628 4.180 0.291 1.00 1.35 C ATOM 231 C SER A 17 13.358 3.487 0.789 1.00 1.13 C ATOM 232 O SER A 17 13.425 2.339 1.218 1.00 1.46 O ATOM 233 CB SER A 17 15.130 5.189 1.324 1.00 1.68 C ATOM 234 OG SER A 17 16.007 6.106 0.690 1.00 2.56 O ATOM 0 H SER A 17 14.980 5.768 -0.962 1.00 1.08 H new ATOM 0 HA SER A 17 15.347 3.378 0.124 1.00 1.35 H new ATOM 0 HB2 SER A 17 14.289 5.720 1.770 1.00 1.68 H new ATOM 0 HB3 SER A 17 15.647 4.673 2.133 1.00 1.68 H new ATOM 0 HG SER A 17 15.656 7.016 0.789 1.00 2.56 H new ATOM 240 N CYS A 18 12.233 4.199 0.820 1.00 0.73 N ATOM 241 CA CYS A 18 10.933 3.655 1.173 1.00 0.54 C ATOM 242 C CYS A 18 10.362 2.783 0.053 1.00 0.62 C ATOM 243 O CYS A 18 9.941 1.649 0.279 1.00 0.88 O ATOM 244 CB CYS A 18 10.006 4.821 1.507 1.00 0.62 C ATOM 245 SG CYS A 18 10.703 5.958 2.732 1.00 1.00 S ATOM 0 H CYS A 18 12.205 5.193 0.594 1.00 0.73 H new ATOM 0 HA CYS A 18 11.031 3.003 2.041 1.00 0.54 H new ATOM 0 HB2 CYS A 18 9.783 5.373 0.594 1.00 0.62 H new ATOM 0 HB3 CYS A 18 9.060 4.429 1.881 1.00 0.62 H new ATOM 0 HG CYS A 18 10.056 5.838 3.853 1.00 1.00 H new ATOM 250 N VAL A 19 10.323 3.356 -1.154 1.00 0.58 N ATOM 251 CA VAL A 19 9.580 2.871 -2.316 1.00 0.63 C ATOM 252 C VAL A 19 9.802 1.381 -2.478 1.00 0.67 C ATOM 253 O VAL A 19 8.871 0.576 -2.463 1.00 0.69 O ATOM 254 CB VAL A 19 10.047 3.611 -3.586 1.00 0.73 C ATOM 255 CG1 VAL A 19 9.327 3.162 -4.866 1.00 0.81 C ATOM 256 CG2 VAL A 19 9.852 5.111 -3.407 1.00 0.74 C ATOM 0 H VAL A 19 10.836 4.215 -1.355 1.00 0.58 H new ATOM 0 HA VAL A 19 8.517 3.062 -2.166 1.00 0.63 H new ATOM 0 HB VAL A 19 11.101 3.362 -3.712 1.00 0.73 H new ATOM 0 HG11 VAL A 19 9.709 3.727 -5.716 1.00 0.81 H new ATOM 0 HG12 VAL A 19 9.503 2.099 -5.029 1.00 0.81 H new ATOM 0 HG13 VAL A 19 8.257 3.341 -4.763 1.00 0.81 H new ATOM 0 HG21 VAL A 19 10.183 5.631 -4.306 1.00 0.74 H new ATOM 0 HG22 VAL A 19 8.797 5.323 -3.233 1.00 0.74 H new ATOM 0 HG23 VAL A 19 10.436 5.455 -2.553 1.00 0.74 H new ATOM 266 N HIS A 20 11.077 1.032 -2.620 1.00 0.74 N ATOM 267 CA HIS A 20 11.468 -0.322 -2.906 1.00 0.85 C ATOM 268 C HIS A 20 11.029 -1.267 -1.776 1.00 0.69 C ATOM 269 O HIS A 20 10.679 -2.416 -2.042 1.00 0.71 O ATOM 270 CB HIS A 20 12.958 -0.322 -3.278 1.00 1.16 C ATOM 271 CG HIS A 20 13.935 0.243 -2.274 1.00 1.25 C ATOM 272 ND1 HIS A 20 14.989 1.087 -2.540 1.00 1.72 N ATOM 273 CD2 HIS A 20 14.063 -0.152 -0.978 1.00 1.17 C ATOM 274 CE1 HIS A 20 15.715 1.198 -1.412 1.00 1.92 C ATOM 275 NE2 HIS A 20 15.188 0.458 -0.417 1.00 1.60 N ATOM 0 H HIS A 20 11.856 1.685 -2.538 1.00 0.74 H new ATOM 0 HA HIS A 20 10.951 -0.732 -3.773 1.00 0.85 H new ATOM 0 HB2 HIS A 20 13.251 -1.351 -3.488 1.00 1.16 H new ATOM 0 HB3 HIS A 20 13.071 0.237 -4.207 1.00 1.16 H new ATOM 0 HD1 HIS A 20 15.184 1.545 -3.430 1.00 1.72 H new ATOM 0 HD2 HIS A 20 13.399 -0.831 -0.464 1.00 1.17 H new ATOM 0 HE1 HIS A 20 16.605 1.802 -1.317 1.00 1.92 H new ATOM 283 N LYS A 21 11.002 -0.792 -0.522 1.00 0.63 N ATOM 284 CA LYS A 21 10.591 -1.605 0.615 1.00 0.68 C ATOM 285 C LYS A 21 9.095 -1.837 0.536 1.00 0.58 C ATOM 286 O LYS A 21 8.652 -2.969 0.685 1.00 0.60 O ATOM 287 CB LYS A 21 10.977 -0.977 1.963 1.00 0.92 C ATOM 288 CG LYS A 21 12.483 -0.734 2.014 1.00 1.33 C ATOM 289 CD LYS A 21 12.966 -0.263 3.386 1.00 1.95 C ATOM 290 CE LYS A 21 14.501 -0.184 3.426 1.00 3.26 C ATOM 291 NZ LYS A 21 15.065 0.638 2.332 1.00 4.71 N ATOM 0 H LYS A 21 11.264 0.162 -0.276 1.00 0.63 H new ATOM 0 HA LYS A 21 11.121 -2.556 0.563 1.00 0.68 H new ATOM 0 HB2 LYS A 21 10.444 -0.036 2.101 1.00 0.92 H new ATOM 0 HB3 LYS A 21 10.679 -1.635 2.779 1.00 0.92 H new ATOM 0 HG2 LYS A 21 13.003 -1.654 1.748 1.00 1.33 H new ATOM 0 HG3 LYS A 21 12.751 0.011 1.265 1.00 1.33 H new ATOM 0 HD2 LYS A 21 12.541 0.715 3.610 1.00 1.95 H new ATOM 0 HD3 LYS A 21 12.612 -0.948 4.156 1.00 1.95 H new ATOM 0 HE2 LYS A 21 14.813 0.232 4.384 1.00 3.26 H new ATOM 0 HE3 LYS A 21 14.913 -1.191 3.366 1.00 3.26 H new ATOM 0 HZ1 LYS A 21 16.040 0.910 2.569 1.00 4.71 H new ATOM 0 HZ2 LYS A 21 15.064 0.089 1.449 1.00 4.71 H new ATOM 0 HZ3 LYS A 21 14.488 1.494 2.208 1.00 4.71 H new ATOM 305 N ILE A 22 8.328 -0.774 0.294 1.00 0.51 N ATOM 306 CA ILE A 22 6.884 -0.871 0.136 1.00 0.42 C ATOM 307 C ILE A 22 6.569 -1.904 -0.943 1.00 0.42 C ATOM 308 O ILE A 22 5.895 -2.900 -0.675 1.00 0.41 O ATOM 309 CB ILE A 22 6.279 0.511 -0.171 1.00 0.57 C ATOM 310 CG1 ILE A 22 6.523 1.447 1.017 1.00 0.55 C ATOM 311 CG2 ILE A 22 4.778 0.395 -0.466 1.00 0.84 C ATOM 312 CD1 ILE A 22 6.140 2.906 0.780 1.00 0.98 C ATOM 0 H ILE A 22 8.693 0.174 0.203 1.00 0.51 H new ATOM 0 HA ILE A 22 6.426 -1.207 1.067 1.00 0.42 H new ATOM 0 HB ILE A 22 6.762 0.922 -1.058 1.00 0.57 H new ATOM 0 HG12 ILE A 22 5.962 1.075 1.874 1.00 0.55 H new ATOM 0 HG13 ILE A 22 7.579 1.403 1.284 1.00 0.55 H new ATOM 0 HG21 ILE A 22 4.372 1.384 -0.680 1.00 0.84 H new ATOM 0 HG22 ILE A 22 4.626 -0.254 -1.328 1.00 0.84 H new ATOM 0 HG23 ILE A 22 4.268 -0.027 0.400 1.00 0.84 H new ATOM 0 HD11 ILE A 22 6.350 3.488 1.678 1.00 0.98 H new ATOM 0 HD12 ILE A 22 6.719 3.303 -0.054 1.00 0.98 H new ATOM 0 HD13 ILE A 22 5.077 2.970 0.547 1.00 0.98 H new ATOM 324 N GLU A 23 7.075 -1.680 -2.157 1.00 0.54 N ATOM 325 CA GLU A 23 6.734 -2.531 -3.280 1.00 0.61 C ATOM 326 C GLU A 23 7.189 -3.973 -3.040 1.00 0.61 C ATOM 327 O GLU A 23 6.386 -4.897 -3.191 1.00 0.65 O ATOM 328 CB GLU A 23 7.229 -1.920 -4.594 1.00 0.72 C ATOM 329 CG GLU A 23 6.516 -0.575 -4.814 1.00 1.09 C ATOM 330 CD GLU A 23 6.832 0.058 -6.161 1.00 1.31 C ATOM 331 OE1 GLU A 23 7.937 -0.205 -6.677 1.00 2.06 O ATOM 332 OE2 GLU A 23 5.950 0.808 -6.641 1.00 2.13 O ATOM 0 H GLU A 23 7.718 -0.920 -2.379 1.00 0.54 H new ATOM 0 HA GLU A 23 5.649 -2.587 -3.373 1.00 0.61 H new ATOM 0 HB2 GLU A 23 8.309 -1.774 -4.559 1.00 0.72 H new ATOM 0 HB3 GLU A 23 7.025 -2.596 -5.425 1.00 0.72 H new ATOM 0 HG2 GLU A 23 5.439 -0.725 -4.734 1.00 1.09 H new ATOM 0 HG3 GLU A 23 6.802 0.115 -4.020 1.00 1.09 H new ATOM 339 N SER A 24 8.438 -4.178 -2.605 1.00 0.66 N ATOM 340 CA SER A 24 8.905 -5.517 -2.264 1.00 0.74 C ATOM 341 C SER A 24 7.986 -6.156 -1.218 1.00 0.61 C ATOM 342 O SER A 24 7.416 -7.216 -1.458 1.00 0.67 O ATOM 343 CB SER A 24 10.355 -5.486 -1.769 1.00 0.98 C ATOM 344 OG SER A 24 11.204 -4.966 -2.771 1.00 1.57 O ATOM 0 H SER A 24 9.132 -3.441 -2.484 1.00 0.66 H new ATOM 0 HA SER A 24 8.874 -6.127 -3.167 1.00 0.74 H new ATOM 0 HB2 SER A 24 10.426 -4.875 -0.869 1.00 0.98 H new ATOM 0 HB3 SER A 24 10.675 -6.492 -1.497 1.00 0.98 H new ATOM 0 HG SER A 24 11.198 -3.987 -2.729 1.00 1.57 H new ATOM 350 N SER A 25 7.839 -5.504 -0.060 1.00 0.60 N ATOM 351 CA SER A 25 7.057 -5.981 1.073 1.00 0.62 C ATOM 352 C SER A 25 5.666 -6.424 0.621 1.00 0.53 C ATOM 353 O SER A 25 5.225 -7.530 0.932 1.00 0.64 O ATOM 354 CB SER A 25 6.978 -4.877 2.136 1.00 0.79 C ATOM 355 OG SER A 25 6.266 -5.309 3.279 1.00 1.30 O ATOM 0 H SER A 25 8.278 -4.600 0.115 1.00 0.60 H new ATOM 0 HA SER A 25 7.546 -6.851 1.511 1.00 0.62 H new ATOM 0 HB2 SER A 25 7.985 -4.576 2.425 1.00 0.79 H new ATOM 0 HB3 SER A 25 6.492 -3.998 1.714 1.00 0.79 H new ATOM 0 HG SER A 25 5.957 -4.529 3.786 1.00 1.30 H new ATOM 361 N LEU A 26 4.988 -5.567 -0.140 1.00 0.48 N ATOM 362 CA LEU A 26 3.644 -5.845 -0.607 1.00 0.56 C ATOM 363 C LEU A 26 3.619 -7.002 -1.593 1.00 0.60 C ATOM 364 O LEU A 26 2.834 -7.928 -1.409 1.00 0.70 O ATOM 365 CB LEU A 26 3.069 -4.586 -1.237 1.00 0.63 C ATOM 366 CG LEU A 26 2.735 -3.536 -0.175 1.00 0.79 C ATOM 367 CD1 LEU A 26 2.471 -2.228 -0.907 1.00 2.53 C ATOM 368 CD2 LEU A 26 1.545 -3.895 0.722 1.00 1.73 C ATOM 0 H LEU A 26 5.358 -4.667 -0.445 1.00 0.48 H new ATOM 0 HA LEU A 26 3.032 -6.142 0.244 1.00 0.56 H new ATOM 0 HB2 LEU A 26 3.785 -4.173 -1.948 1.00 0.63 H new ATOM 0 HB3 LEU A 26 2.170 -4.836 -1.800 1.00 0.63 H new ATOM 0 HG LEU A 26 3.582 -3.465 0.508 1.00 0.79 H new ATOM 0 HD11 LEU A 26 2.228 -1.449 -0.184 1.00 2.53 H new ATOM 0 HD12 LEU A 26 3.360 -1.939 -1.467 1.00 2.53 H new ATOM 0 HD13 LEU A 26 1.635 -2.358 -1.595 1.00 2.53 H new ATOM 0 HD21 LEU A 26 1.380 -3.096 1.444 1.00 1.73 H new ATOM 0 HD22 LEU A 26 0.652 -4.021 0.109 1.00 1.73 H new ATOM 0 HD23 LEU A 26 1.756 -4.824 1.251 1.00 1.73 H new ATOM 380 N THR A 27 4.460 -6.964 -2.632 1.00 0.59 N ATOM 381 CA THR A 27 4.453 -8.011 -3.648 1.00 0.71 C ATOM 382 C THR A 27 4.645 -9.403 -3.028 1.00 0.87 C ATOM 383 O THR A 27 4.152 -10.386 -3.578 1.00 1.91 O ATOM 384 CB THR A 27 5.479 -7.750 -4.760 1.00 0.96 C ATOM 385 OG1 THR A 27 6.751 -7.451 -4.228 1.00 1.91 O ATOM 386 CG2 THR A 27 5.038 -6.608 -5.677 1.00 1.25 C ATOM 0 H THR A 27 5.146 -6.226 -2.787 1.00 0.59 H new ATOM 0 HA THR A 27 3.467 -7.988 -4.112 1.00 0.71 H new ATOM 0 HB THR A 27 5.543 -8.668 -5.344 1.00 0.96 H new ATOM 0 HG1 THR A 27 6.751 -6.538 -3.873 1.00 1.91 H new ATOM 0 HG21 THR A 27 5.789 -6.452 -6.451 1.00 1.25 H new ATOM 0 HG22 THR A 27 4.085 -6.862 -6.141 1.00 1.25 H new ATOM 0 HG23 THR A 27 4.925 -5.695 -5.092 1.00 1.25 H new ATOM 394 N LYS A 28 5.336 -9.502 -1.884 1.00 1.30 N ATOM 395 CA LYS A 28 5.455 -10.775 -1.180 1.00 1.32 C ATOM 396 C LYS A 28 4.086 -11.352 -0.807 1.00 1.14 C ATOM 397 O LYS A 28 3.902 -12.570 -0.844 1.00 1.25 O ATOM 398 CB LYS A 28 6.297 -10.664 0.100 1.00 1.46 C ATOM 399 CG LYS A 28 7.532 -9.768 -0.032 1.00 2.55 C ATOM 400 CD LYS A 28 8.718 -10.277 0.797 1.00 3.31 C ATOM 401 CE LYS A 28 8.378 -10.291 2.297 1.00 3.53 C ATOM 402 NZ LYS A 28 9.513 -10.751 3.123 1.00 4.99 N ATOM 0 H LYS A 28 5.815 -8.721 -1.434 1.00 1.30 H new ATOM 0 HA LYS A 28 5.958 -11.443 -1.879 1.00 1.32 H new ATOM 0 HB2 LYS A 28 5.668 -10.279 0.902 1.00 1.46 H new ATOM 0 HB3 LYS A 28 6.617 -11.662 0.398 1.00 1.46 H new ATOM 0 HG2 LYS A 28 7.824 -9.710 -1.080 1.00 2.55 H new ATOM 0 HG3 LYS A 28 7.279 -8.756 0.285 1.00 2.55 H new ATOM 0 HD2 LYS A 28 8.988 -11.282 0.473 1.00 3.31 H new ATOM 0 HD3 LYS A 28 9.587 -9.642 0.623 1.00 3.31 H new ATOM 0 HE2 LYS A 28 8.085 -9.289 2.611 1.00 3.53 H new ATOM 0 HE3 LYS A 28 7.520 -10.941 2.467 1.00 3.53 H new ATOM 0 HZ1 LYS A 28 9.238 -10.744 4.126 1.00 4.99 H new ATOM 0 HZ2 LYS A 28 9.777 -11.717 2.843 1.00 4.99 H new ATOM 0 HZ3 LYS A 28 10.325 -10.116 2.982 1.00 4.99 H new ATOM 416 N HIS A 29 3.155 -10.503 -0.357 1.00 1.02 N ATOM 417 CA HIS A 29 1.916 -10.982 0.225 1.00 1.08 C ATOM 418 C HIS A 29 0.942 -11.394 -0.877 1.00 1.03 C ATOM 419 O HIS A 29 0.532 -10.592 -1.716 1.00 1.40 O ATOM 420 CB HIS A 29 1.345 -10.007 1.271 1.00 1.28 C ATOM 421 CG HIS A 29 0.414 -8.917 0.797 1.00 0.92 C ATOM 422 ND1 HIS A 29 -0.863 -9.109 0.317 1.00 1.76 N ATOM 423 CD2 HIS A 29 0.537 -7.588 1.098 1.00 0.86 C ATOM 424 CE1 HIS A 29 -1.474 -7.912 0.293 1.00 2.37 C ATOM 425 NE2 HIS A 29 -0.664 -6.953 0.768 1.00 1.88 N ATOM 0 H HIS A 29 3.244 -9.487 -0.388 1.00 1.02 H new ATOM 0 HA HIS A 29 2.117 -11.885 0.802 1.00 1.08 H new ATOM 0 HB2 HIS A 29 0.815 -10.595 2.020 1.00 1.28 H new ATOM 0 HB3 HIS A 29 2.185 -9.531 1.776 1.00 1.28 H new ATOM 0 HD1 HIS A 29 -1.271 -9.999 0.031 1.00 1.76 H new ATOM 0 HD2 HIS A 29 1.411 -7.112 1.518 1.00 0.86 H new ATOM 0 HE1 HIS A 29 -2.481 -7.745 -0.061 1.00 2.37 H new ATOM 433 N ARG A 30 0.549 -12.667 -0.860 1.00 1.03 N ATOM 434 CA ARG A 30 -0.518 -13.148 -1.718 1.00 1.09 C ATOM 435 C ARG A 30 -1.788 -12.343 -1.437 1.00 1.16 C ATOM 436 O ARG A 30 -1.922 -11.701 -0.391 1.00 2.44 O ATOM 437 CB ARG A 30 -0.722 -14.652 -1.499 1.00 1.51 C ATOM 438 CG ARG A 30 0.480 -15.428 -2.055 1.00 2.67 C ATOM 439 CD ARG A 30 0.389 -16.915 -1.690 1.00 3.24 C ATOM 440 NE ARG A 30 1.449 -17.703 -2.344 1.00 4.62 N ATOM 441 CZ ARG A 30 2.747 -17.714 -1.998 1.00 6.13 C ATOM 442 NH1 ARG A 30 3.175 -16.962 -0.978 1.00 6.85 N ATOM 443 NH2 ARG A 30 3.614 -18.475 -2.677 1.00 7.47 N ATOM 0 H ARG A 30 0.959 -13.381 -0.258 1.00 1.03 H new ATOM 0 HA ARG A 30 -0.257 -13.007 -2.767 1.00 1.09 H new ATOM 0 HB2 ARG A 30 -0.841 -14.861 -0.436 1.00 1.51 H new ATOM 0 HB3 ARG A 30 -1.637 -14.979 -1.992 1.00 1.51 H new ATOM 0 HG2 ARG A 30 0.519 -15.317 -3.139 1.00 2.67 H new ATOM 0 HG3 ARG A 30 1.404 -15.008 -1.658 1.00 2.67 H new ATOM 0 HD2 ARG A 30 0.465 -17.030 -0.609 1.00 3.24 H new ATOM 0 HD3 ARG A 30 -0.586 -17.303 -1.984 1.00 3.24 H new ATOM 0 HE ARG A 30 1.172 -18.292 -3.129 1.00 4.62 H new ATOM 0 HH11 ARG A 30 2.516 -16.379 -0.462 1.00 6.85 H new ATOM 0 HH12 ARG A 30 4.161 -16.971 -0.716 1.00 6.85 H new ATOM 0 HH21 ARG A 30 3.289 -19.046 -3.457 1.00 7.47 H new ATOM 0 HH22 ARG A 30 4.600 -18.483 -2.414 1.00 7.47 H new ATOM 457 N GLY A 31 -2.698 -12.321 -2.406 1.00 0.81 N ATOM 458 CA GLY A 31 -3.911 -11.533 -2.314 1.00 0.79 C ATOM 459 C GLY A 31 -3.692 -10.068 -2.674 1.00 0.59 C ATOM 460 O GLY A 31 -4.677 -9.393 -2.958 1.00 0.77 O ATOM 0 H GLY A 31 -2.611 -12.850 -3.274 1.00 0.81 H new ATOM 0 HA2 GLY A 31 -4.665 -11.957 -2.977 1.00 0.79 H new ATOM 0 HA3 GLY A 31 -4.305 -11.598 -1.300 1.00 0.79 H new ATOM 464 N ILE A 32 -2.443 -9.574 -2.731 1.00 0.57 N ATOM 465 CA ILE A 32 -2.169 -8.419 -3.563 1.00 0.51 C ATOM 466 C ILE A 32 -2.100 -8.926 -5.001 1.00 0.68 C ATOM 467 O ILE A 32 -1.353 -9.853 -5.310 1.00 0.87 O ATOM 468 CB ILE A 32 -0.913 -7.633 -3.105 1.00 0.50 C ATOM 469 CG1 ILE A 32 -1.410 -6.221 -2.788 1.00 0.67 C ATOM 470 CG2 ILE A 32 0.237 -7.590 -4.123 1.00 0.95 C ATOM 471 CD1 ILE A 32 -0.307 -5.333 -2.229 1.00 1.66 C ATOM 0 H ILE A 32 -1.641 -9.950 -2.225 1.00 0.57 H new ATOM 0 HA ILE A 32 -2.963 -7.677 -3.476 1.00 0.51 H new ATOM 0 HB ILE A 32 -0.472 -8.140 -2.247 1.00 0.50 H new ATOM 0 HG12 ILE A 32 -1.814 -5.768 -3.694 1.00 0.67 H new ATOM 0 HG13 ILE A 32 -2.227 -6.279 -2.069 1.00 0.67 H new ATOM 0 HG21 ILE A 32 1.068 -7.018 -3.710 1.00 0.95 H new ATOM 0 HG22 ILE A 32 0.568 -8.605 -4.341 1.00 0.95 H new ATOM 0 HG23 ILE A 32 -0.108 -7.116 -5.042 1.00 0.95 H new ATOM 0 HD11 ILE A 32 -0.709 -4.342 -2.020 1.00 1.66 H new ATOM 0 HD12 ILE A 32 0.080 -5.769 -1.308 1.00 1.66 H new ATOM 0 HD13 ILE A 32 0.499 -5.251 -2.958 1.00 1.66 H new ATOM 483 N LEU A 33 -2.909 -8.325 -5.869 1.00 0.76 N ATOM 484 CA LEU A 33 -2.833 -8.515 -7.302 1.00 0.93 C ATOM 485 C LEU A 33 -1.706 -7.632 -7.827 1.00 0.87 C ATOM 486 O LEU A 33 -0.909 -8.066 -8.655 1.00 0.98 O ATOM 487 CB LEU A 33 -4.172 -8.136 -7.947 1.00 1.09 C ATOM 488 CG LEU A 33 -5.351 -9.003 -7.480 1.00 1.63 C ATOM 489 CD1 LEU A 33 -6.658 -8.388 -7.990 1.00 2.58 C ATOM 490 CD2 LEU A 33 -5.214 -10.437 -8.011 1.00 2.04 C ATOM 0 H LEU A 33 -3.647 -7.682 -5.584 1.00 0.76 H new ATOM 0 HA LEU A 33 -2.630 -9.557 -7.547 1.00 0.93 H new ATOM 0 HB2 LEU A 33 -4.390 -7.092 -7.724 1.00 1.09 H new ATOM 0 HB3 LEU A 33 -4.079 -8.218 -9.030 1.00 1.09 H new ATOM 0 HG LEU A 33 -5.355 -9.038 -6.391 1.00 1.63 H new ATOM 0 HD11 LEU A 33 -7.500 -8.998 -7.662 1.00 2.58 H new ATOM 0 HD12 LEU A 33 -6.765 -7.379 -7.592 1.00 2.58 H new ATOM 0 HD13 LEU A 33 -6.641 -8.349 -9.079 1.00 2.58 H new ATOM 0 HD21 LEU A 33 -6.059 -11.034 -7.669 1.00 2.04 H new ATOM 0 HD22 LEU A 33 -5.198 -10.422 -9.101 1.00 2.04 H new ATOM 0 HD23 LEU A 33 -4.287 -10.875 -7.641 1.00 2.04 H new ATOM 502 N TYR A 34 -1.634 -6.387 -7.341 1.00 0.78 N ATOM 503 CA TYR A 34 -0.596 -5.449 -7.733 1.00 0.80 C ATOM 504 C TYR A 34 -0.408 -4.408 -6.632 1.00 0.74 C ATOM 505 O TYR A 34 -1.337 -4.127 -5.876 1.00 0.91 O ATOM 506 CB TYR A 34 -1.005 -4.794 -9.060 1.00 0.93 C ATOM 507 CG TYR A 34 -0.014 -3.804 -9.635 1.00 1.01 C ATOM 508 CD1 TYR A 34 1.150 -4.272 -10.270 1.00 2.04 C ATOM 509 CD2 TYR A 34 -0.291 -2.423 -9.608 1.00 2.40 C ATOM 510 CE1 TYR A 34 2.021 -3.365 -10.897 1.00 2.13 C ATOM 511 CE2 TYR A 34 0.577 -1.517 -10.241 1.00 2.50 C ATOM 512 CZ TYR A 34 1.740 -1.990 -10.878 1.00 1.39 C ATOM 513 OH TYR A 34 2.562 -1.126 -11.536 1.00 1.67 O ATOM 0 H TYR A 34 -2.298 -6.009 -6.665 1.00 0.78 H new ATOM 0 HA TYR A 34 0.355 -5.962 -7.873 1.00 0.80 H new ATOM 0 HB2 TYR A 34 -1.174 -5.580 -9.796 1.00 0.93 H new ATOM 0 HB3 TYR A 34 -1.957 -4.284 -8.914 1.00 0.93 H new ATOM 0 HD1 TYR A 34 1.375 -5.328 -10.276 1.00 2.04 H new ATOM 0 HD2 TYR A 34 -1.172 -2.060 -9.100 1.00 2.40 H new ATOM 0 HE1 TYR A 34 2.909 -3.727 -11.395 1.00 2.13 H new ATOM 0 HE2 TYR A 34 0.352 -0.461 -10.239 1.00 2.50 H new ATOM 0 HH TYR A 34 2.229 -0.211 -11.427 1.00 1.67 H new ATOM 523 N CYS A 35 0.776 -3.799 -6.578 1.00 0.63 N ATOM 524 CA CYS A 35 0.988 -2.494 -5.975 1.00 0.55 C ATOM 525 C CYS A 35 1.782 -1.671 -6.970 1.00 0.70 C ATOM 526 O CYS A 35 2.503 -2.231 -7.795 1.00 1.09 O ATOM 527 CB CYS A 35 1.791 -2.531 -4.665 1.00 0.60 C ATOM 528 SG CYS A 35 3.387 -3.329 -4.932 1.00 2.41 S ATOM 0 H CYS A 35 1.627 -4.211 -6.961 1.00 0.63 H new ATOM 0 HA CYS A 35 0.008 -2.081 -5.737 1.00 0.55 H new ATOM 0 HB2 CYS A 35 1.941 -1.517 -4.294 1.00 0.60 H new ATOM 0 HB3 CYS A 35 1.230 -3.070 -3.902 1.00 0.60 H new ATOM 0 HG CYS A 35 3.715 -3.234 -6.186 1.00 2.41 H new ATOM 534 N SER A 36 1.708 -0.350 -6.840 1.00 0.58 N ATOM 535 CA SER A 36 2.898 0.462 -7.013 1.00 0.96 C ATOM 536 C SER A 36 2.748 1.708 -6.150 1.00 0.75 C ATOM 537 O SER A 36 1.627 2.190 -5.956 1.00 0.83 O ATOM 538 CB SER A 36 3.165 0.786 -8.485 1.00 1.59 C ATOM 539 OG SER A 36 4.329 1.578 -8.618 1.00 2.39 O ATOM 0 H SER A 36 0.857 0.167 -6.621 1.00 0.58 H new ATOM 0 HA SER A 36 3.777 -0.094 -6.687 1.00 0.96 H new ATOM 0 HB2 SER A 36 3.281 -0.138 -9.051 1.00 1.59 H new ATOM 0 HB3 SER A 36 2.310 1.313 -8.908 1.00 1.59 H new ATOM 0 HG SER A 36 4.968 1.342 -7.913 1.00 2.39 H new ATOM 545 N VAL A 37 3.861 2.190 -5.594 1.00 0.66 N ATOM 546 CA VAL A 37 3.903 3.356 -4.741 1.00 0.55 C ATOM 547 C VAL A 37 4.658 4.497 -5.424 1.00 0.60 C ATOM 548 O VAL A 37 5.576 4.260 -6.205 1.00 0.80 O ATOM 549 CB VAL A 37 4.508 2.914 -3.406 1.00 0.61 C ATOM 550 CG1 VAL A 37 6.027 2.814 -3.487 1.00 1.91 C ATOM 551 CG2 VAL A 37 4.108 3.843 -2.273 1.00 1.45 C ATOM 0 H VAL A 37 4.776 1.762 -5.735 1.00 0.66 H new ATOM 0 HA VAL A 37 2.909 3.760 -4.550 1.00 0.55 H new ATOM 0 HB VAL A 37 4.107 1.923 -3.193 1.00 0.61 H new ATOM 0 HG11 VAL A 37 6.423 2.498 -2.522 1.00 1.91 H new ATOM 0 HG12 VAL A 37 6.304 2.085 -4.249 1.00 1.91 H new ATOM 0 HG13 VAL A 37 6.442 3.787 -3.748 1.00 1.91 H new ATOM 0 HG21 VAL A 37 4.557 3.496 -1.342 1.00 1.45 H new ATOM 0 HG22 VAL A 37 4.457 4.853 -2.490 1.00 1.45 H new ATOM 0 HG23 VAL A 37 3.023 3.848 -2.173 1.00 1.45 H new ATOM 561 N ALA A 38 4.269 5.745 -5.141 1.00 0.59 N ATOM 562 CA ALA A 38 4.903 6.922 -5.708 1.00 0.64 C ATOM 563 C ALA A 38 5.069 8.010 -4.657 1.00 0.64 C ATOM 564 O ALA A 38 4.140 8.322 -3.908 1.00 0.65 O ATOM 565 CB ALA A 38 4.094 7.456 -6.887 1.00 0.69 C ATOM 0 H ALA A 38 3.499 5.959 -4.507 1.00 0.59 H new ATOM 0 HA ALA A 38 5.891 6.629 -6.064 1.00 0.64 H new ATOM 0 HB1 ALA A 38 4.587 8.338 -7.297 1.00 0.69 H new ATOM 0 HB2 ALA A 38 4.024 6.688 -7.658 1.00 0.69 H new ATOM 0 HB3 ALA A 38 3.093 7.724 -6.550 1.00 0.69 H new ATOM 571 N LEU A 39 6.257 8.619 -4.666 1.00 0.69 N ATOM 572 CA LEU A 39 6.615 9.765 -3.843 1.00 0.76 C ATOM 573 C LEU A 39 5.786 10.982 -4.249 1.00 0.84 C ATOM 574 O LEU A 39 5.404 11.776 -3.397 1.00 0.89 O ATOM 575 CB LEU A 39 8.109 10.085 -4.004 1.00 1.09 C ATOM 576 CG LEU A 39 9.056 8.915 -3.693 1.00 1.29 C ATOM 577 CD1 LEU A 39 10.504 9.380 -3.882 1.00 2.35 C ATOM 578 CD2 LEU A 39 8.864 8.400 -2.265 1.00 2.32 C ATOM 0 H LEU A 39 7.020 8.313 -5.270 1.00 0.69 H new ATOM 0 HA LEU A 39 6.410 9.522 -2.800 1.00 0.76 H new ATOM 0 HB2 LEU A 39 8.287 10.416 -5.027 1.00 1.09 H new ATOM 0 HB3 LEU A 39 8.360 10.921 -3.350 1.00 1.09 H new ATOM 0 HG LEU A 39 8.828 8.097 -4.376 1.00 1.29 H new ATOM 0 HD11 LEU A 39 11.182 8.555 -3.663 1.00 2.35 H new ATOM 0 HD12 LEU A 39 10.650 9.706 -4.912 1.00 2.35 H new ATOM 0 HD13 LEU A 39 10.711 10.209 -3.206 1.00 2.35 H new ATOM 0 HD21 LEU A 39 9.550 7.573 -2.081 1.00 2.32 H new ATOM 0 HD22 LEU A 39 9.067 9.204 -1.558 1.00 2.32 H new ATOM 0 HD23 LEU A 39 7.838 8.055 -2.137 1.00 2.32 H new ATOM 590 N ALA A 40 5.511 11.112 -5.555 1.00 0.98 N ATOM 591 CA ALA A 40 4.854 12.253 -6.189 1.00 1.25 C ATOM 592 C ALA A 40 3.674 12.812 -5.389 1.00 1.10 C ATOM 593 O ALA A 40 3.479 14.023 -5.347 1.00 1.37 O ATOM 594 CB ALA A 40 4.401 11.851 -7.595 1.00 1.54 C ATOM 0 H ALA A 40 5.755 10.385 -6.227 1.00 0.98 H new ATOM 0 HA ALA A 40 5.587 13.059 -6.234 1.00 1.25 H new ATOM 0 HB1 ALA A 40 3.910 12.697 -8.075 1.00 1.54 H new ATOM 0 HB2 ALA A 40 5.268 11.552 -8.185 1.00 1.54 H new ATOM 0 HB3 ALA A 40 3.703 11.017 -7.528 1.00 1.54 H new ATOM 600 N THR A 41 2.877 11.933 -4.776 1.00 0.78 N ATOM 601 CA THR A 41 1.818 12.329 -3.853 1.00 0.71 C ATOM 602 C THR A 41 1.761 11.345 -2.683 1.00 0.68 C ATOM 603 O THR A 41 0.704 11.018 -2.157 1.00 0.92 O ATOM 604 CB THR A 41 0.520 12.517 -4.649 1.00 1.04 C ATOM 605 OG1 THR A 41 -0.487 13.138 -3.878 1.00 2.29 O ATOM 606 CG2 THR A 41 -0.013 11.229 -5.287 1.00 1.62 C ATOM 0 H THR A 41 2.951 10.924 -4.908 1.00 0.78 H new ATOM 0 HA THR A 41 2.010 13.293 -3.382 1.00 0.71 H new ATOM 0 HB THR A 41 0.792 13.179 -5.471 1.00 1.04 H new ATOM 0 HG1 THR A 41 -0.530 12.715 -2.995 1.00 2.29 H new ATOM 0 HG21 THR A 41 -0.932 11.446 -5.831 1.00 1.62 H new ATOM 0 HG22 THR A 41 0.731 10.829 -5.976 1.00 1.62 H new ATOM 0 HG23 THR A 41 -0.218 10.495 -4.508 1.00 1.62 H new ATOM 614 N ASN A 42 2.953 10.880 -2.297 1.00 0.61 N ATOM 615 CA ASN A 42 3.248 9.963 -1.197 1.00 0.58 C ATOM 616 C ASN A 42 2.158 8.898 -1.032 1.00 0.53 C ATOM 617 O ASN A 42 1.553 8.786 0.034 1.00 0.56 O ATOM 618 CB ASN A 42 3.481 10.743 0.110 1.00 0.67 C ATOM 619 CG ASN A 42 4.529 11.846 -0.033 1.00 1.00 C ATOM 620 OD1 ASN A 42 4.224 12.923 -0.538 1.00 2.03 O ATOM 621 ND2 ASN A 42 5.762 11.627 0.413 1.00 1.33 N ATOM 0 H ASN A 42 3.803 11.159 -2.786 1.00 0.61 H new ATOM 0 HA ASN A 42 4.168 9.433 -1.444 1.00 0.58 H new ATOM 0 HB2 ASN A 42 2.539 11.184 0.436 1.00 0.67 H new ATOM 0 HB3 ASN A 42 3.795 10.049 0.890 1.00 0.67 H new ATOM 0 HD21 ASN A 42 6.469 12.358 0.338 1.00 1.33 H new ATOM 0 HD22 ASN A 42 6.001 10.727 0.830 1.00 1.33 H new ATOM 628 N LYS A 43 1.884 8.121 -2.086 1.00 0.57 N ATOM 629 CA LYS A 43 0.740 7.211 -2.102 1.00 0.56 C ATOM 630 C LYS A 43 1.106 5.849 -2.656 1.00 0.51 C ATOM 631 O LYS A 43 2.022 5.734 -3.467 1.00 0.62 O ATOM 632 CB LYS A 43 -0.476 7.851 -2.802 1.00 0.72 C ATOM 633 CG LYS A 43 -1.024 7.131 -4.039 1.00 1.55 C ATOM 634 CD LYS A 43 -0.001 7.121 -5.186 1.00 2.04 C ATOM 635 CE LYS A 43 -0.611 7.649 -6.486 1.00 2.57 C ATOM 636 NZ LYS A 43 -1.215 6.533 -7.236 1.00 3.22 N ATOM 0 H LYS A 43 2.442 8.106 -2.940 1.00 0.57 H new ATOM 0 HA LYS A 43 0.439 7.034 -1.069 1.00 0.56 H new ATOM 0 HB2 LYS A 43 -1.282 7.933 -2.073 1.00 0.72 H new ATOM 0 HB3 LYS A 43 -0.204 8.866 -3.093 1.00 0.72 H new ATOM 0 HG2 LYS A 43 -1.288 6.106 -3.777 1.00 1.55 H new ATOM 0 HG3 LYS A 43 -1.939 7.621 -4.371 1.00 1.55 H new ATOM 0 HD2 LYS A 43 0.860 7.731 -4.913 1.00 2.04 H new ATOM 0 HD3 LYS A 43 0.364 6.106 -5.340 1.00 2.04 H new ATOM 0 HE2 LYS A 43 -1.366 8.403 -6.265 1.00 2.57 H new ATOM 0 HE3 LYS A 43 0.157 8.133 -7.090 1.00 2.57 H new ATOM 0 HZ1 LYS A 43 -2.096 6.854 -7.686 1.00 3.22 H new ATOM 0 HZ2 LYS A 43 -0.552 6.207 -7.968 1.00 3.22 H new ATOM 0 HZ3 LYS A 43 -1.424 5.750 -6.585 1.00 3.22 H new ATOM 650 N ALA A 44 0.350 4.839 -2.225 1.00 0.47 N ATOM 651 CA ALA A 44 0.421 3.468 -2.680 1.00 0.49 C ATOM 652 C ALA A 44 -0.904 3.104 -3.340 1.00 0.56 C ATOM 653 O ALA A 44 -1.945 3.113 -2.682 1.00 0.70 O ATOM 654 CB ALA A 44 0.754 2.562 -1.494 1.00 0.50 C ATOM 0 H ALA A 44 -0.365 4.973 -1.510 1.00 0.47 H new ATOM 0 HA ALA A 44 1.210 3.337 -3.420 1.00 0.49 H new ATOM 0 HB1 ALA A 44 0.809 1.527 -1.831 1.00 0.50 H new ATOM 0 HB2 ALA A 44 1.714 2.857 -1.069 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -0.023 2.656 -0.735 1.00 0.50 H new ATOM 660 N HIS A 45 -0.863 2.792 -4.638 1.00 0.55 N ATOM 661 CA HIS A 45 -1.946 2.218 -5.364 1.00 0.68 C ATOM 662 C HIS A 45 -1.799 0.729 -5.100 1.00 0.54 C ATOM 663 O HIS A 45 -0.929 0.102 -5.705 1.00 0.70 O ATOM 664 CB HIS A 45 -1.718 2.568 -6.841 1.00 1.02 C ATOM 665 CG HIS A 45 -2.930 2.285 -7.664 1.00 0.89 C ATOM 666 ND1 HIS A 45 -3.759 3.250 -8.174 1.00 1.86 N ATOM 667 CD2 HIS A 45 -3.632 1.114 -7.627 1.00 1.17 C ATOM 668 CE1 HIS A 45 -4.936 2.670 -8.413 1.00 2.89 C ATOM 669 NE2 HIS A 45 -4.914 1.360 -8.119 1.00 2.45 N ATOM 0 H HIS A 45 -0.034 2.947 -5.213 1.00 0.55 H new ATOM 0 HA HIS A 45 -2.942 2.564 -5.088 1.00 0.68 H new ATOM 0 HB2 HIS A 45 -1.455 3.622 -6.930 1.00 1.02 H new ATOM 0 HB3 HIS A 45 -0.874 1.995 -7.226 1.00 1.02 H new ATOM 0 HD1 HIS A 45 -3.521 4.228 -8.340 1.00 1.86 H new ATOM 0 HD2 HIS A 45 -3.259 0.163 -7.277 1.00 1.17 H new ATOM 0 HE1 HIS A 45 -5.801 3.190 -8.796 1.00 2.89 H new ATOM 677 N ILE A 46 -2.601 0.171 -4.194 1.00 0.45 N ATOM 678 CA ILE A 46 -2.674 -1.270 -4.011 1.00 0.41 C ATOM 679 C ILE A 46 -3.908 -1.753 -4.762 1.00 0.50 C ATOM 680 O ILE A 46 -4.929 -1.065 -4.799 1.00 0.93 O ATOM 681 CB ILE A 46 -2.710 -1.666 -2.524 1.00 0.45 C ATOM 682 CG1 ILE A 46 -1.328 -1.594 -1.858 1.00 0.60 C ATOM 683 CG2 ILE A 46 -3.155 -3.123 -2.370 1.00 0.75 C ATOM 684 CD1 ILE A 46 -0.712 -0.203 -1.842 1.00 1.24 C ATOM 0 H ILE A 46 -3.211 0.703 -3.574 1.00 0.45 H new ATOM 0 HA ILE A 46 -1.778 -1.746 -4.408 1.00 0.41 H new ATOM 0 HB ILE A 46 -3.398 -0.962 -2.055 1.00 0.45 H new ATOM 0 HG12 ILE A 46 -1.413 -1.953 -0.832 1.00 0.60 H new ATOM 0 HG13 ILE A 46 -0.651 -2.272 -2.378 1.00 0.60 H new ATOM 0 HG21 ILE A 46 -3.175 -3.387 -1.313 1.00 0.75 H new ATOM 0 HG22 ILE A 46 -4.152 -3.246 -2.794 1.00 0.75 H new ATOM 0 HG23 ILE A 46 -2.455 -3.774 -2.894 1.00 0.75 H new ATOM 0 HD11 ILE A 46 0.262 -0.242 -1.354 1.00 1.24 H new ATOM 0 HD12 ILE A 46 -0.591 0.153 -2.865 1.00 1.24 H new ATOM 0 HD13 ILE A 46 -1.365 0.478 -1.295 1.00 1.24 H new ATOM 696 N LYS A 47 -3.799 -2.939 -5.355 1.00 0.43 N ATOM 697 CA LYS A 47 -4.888 -3.672 -5.952 1.00 0.53 C ATOM 698 C LYS A 47 -4.857 -5.063 -5.323 1.00 0.49 C ATOM 699 O LYS A 47 -3.878 -5.785 -5.526 1.00 0.56 O ATOM 700 CB LYS A 47 -4.678 -3.722 -7.466 1.00 0.66 C ATOM 701 CG LYS A 47 -4.377 -2.335 -8.064 1.00 0.65 C ATOM 702 CD LYS A 47 -4.527 -2.456 -9.588 1.00 0.77 C ATOM 703 CE LYS A 47 -4.514 -1.088 -10.276 1.00 1.68 C ATOM 704 NZ LYS A 47 -4.689 -1.215 -11.737 1.00 2.50 N ATOM 0 H LYS A 47 -2.907 -3.428 -5.430 1.00 0.43 H new ATOM 0 HA LYS A 47 -5.859 -3.209 -5.777 1.00 0.53 H new ATOM 0 HB2 LYS A 47 -3.855 -4.399 -7.694 1.00 0.66 H new ATOM 0 HB3 LYS A 47 -5.569 -4.133 -7.940 1.00 0.66 H new ATOM 0 HG2 LYS A 47 -5.064 -1.588 -7.668 1.00 0.65 H new ATOM 0 HG3 LYS A 47 -3.370 -2.013 -7.801 1.00 0.65 H new ATOM 0 HD2 LYS A 47 -3.718 -3.069 -9.984 1.00 0.77 H new ATOM 0 HD3 LYS A 47 -5.460 -2.970 -9.821 1.00 0.77 H new ATOM 0 HE2 LYS A 47 -5.310 -0.466 -9.866 1.00 1.68 H new ATOM 0 HE3 LYS A 47 -3.572 -0.582 -10.064 1.00 1.68 H new ATOM 0 HZ1 LYS A 47 -4.675 -0.270 -12.172 1.00 2.50 H new ATOM 0 HZ2 LYS A 47 -3.916 -1.788 -12.131 1.00 2.50 H new ATOM 0 HZ3 LYS A 47 -5.599 -1.676 -11.939 1.00 2.50 H new ATOM 718 N TYR A 48 -5.867 -5.413 -4.520 1.00 0.73 N ATOM 719 CA TYR A 48 -5.921 -6.687 -3.804 1.00 0.66 C ATOM 720 C TYR A 48 -7.236 -7.413 -4.066 1.00 0.67 C ATOM 721 O TYR A 48 -8.126 -6.844 -4.688 1.00 0.85 O ATOM 722 CB TYR A 48 -5.690 -6.457 -2.302 1.00 0.73 C ATOM 723 CG TYR A 48 -6.796 -5.722 -1.568 1.00 0.83 C ATOM 724 CD1 TYR A 48 -6.826 -4.319 -1.587 1.00 1.71 C ATOM 725 CD2 TYR A 48 -7.693 -6.420 -0.737 1.00 2.17 C ATOM 726 CE1 TYR A 48 -7.674 -3.613 -0.724 1.00 1.81 C ATOM 727 CE2 TYR A 48 -8.564 -5.711 0.110 1.00 2.26 C ATOM 728 CZ TYR A 48 -8.553 -4.309 0.118 1.00 1.21 C ATOM 729 OH TYR A 48 -9.410 -3.625 0.925 1.00 1.46 O ATOM 0 H TYR A 48 -6.675 -4.814 -4.349 1.00 0.73 H new ATOM 0 HA TYR A 48 -5.124 -7.330 -4.177 1.00 0.66 H new ATOM 0 HB2 TYR A 48 -5.544 -7.426 -1.824 1.00 0.73 H new ATOM 0 HB3 TYR A 48 -4.763 -5.897 -2.178 1.00 0.73 H new ATOM 0 HD1 TYR A 48 -6.190 -3.779 -2.273 1.00 1.71 H new ATOM 0 HD2 TYR A 48 -7.712 -7.500 -0.750 1.00 2.17 H new ATOM 0 HE1 TYR A 48 -7.651 -2.533 -0.707 1.00 1.81 H new ATOM 0 HE2 TYR A 48 -9.243 -6.248 0.756 1.00 2.26 H new ATOM 0 HH TYR A 48 -10.222 -4.155 1.064 1.00 1.46 H new ATOM 739 N ASP A 49 -7.362 -8.650 -3.580 1.00 0.69 N ATOM 740 CA ASP A 49 -8.582 -9.450 -3.664 1.00 0.76 C ATOM 741 C ASP A 49 -9.374 -9.308 -2.352 1.00 0.79 C ATOM 742 O ASP A 49 -8.995 -9.938 -1.361 1.00 0.86 O ATOM 743 CB ASP A 49 -8.212 -10.921 -3.878 1.00 0.82 C ATOM 744 CG ASP A 49 -7.485 -11.189 -5.183 1.00 1.43 C ATOM 745 OD1 ASP A 49 -8.175 -11.178 -6.224 1.00 2.43 O ATOM 746 OD2 ASP A 49 -6.260 -11.428 -5.108 1.00 2.28 O ATOM 0 H ASP A 49 -6.599 -9.133 -3.106 1.00 0.69 H new ATOM 0 HA ASP A 49 -9.191 -9.103 -4.499 1.00 0.76 H new ATOM 0 HB2 ASP A 49 -7.585 -11.252 -3.050 1.00 0.82 H new ATOM 0 HB3 ASP A 49 -9.121 -11.522 -3.850 1.00 0.82 H new ATOM 751 N PRO A 50 -10.442 -8.490 -2.287 1.00 0.95 N ATOM 752 CA PRO A 50 -11.106 -8.125 -1.041 1.00 1.11 C ATOM 753 C PRO A 50 -12.041 -9.224 -0.514 1.00 1.13 C ATOM 754 O PRO A 50 -13.225 -8.985 -0.276 1.00 1.45 O ATOM 755 CB PRO A 50 -11.834 -6.813 -1.357 1.00 1.45 C ATOM 756 CG PRO A 50 -12.236 -7.014 -2.816 1.00 1.48 C ATOM 757 CD PRO A 50 -11.011 -7.729 -3.386 1.00 1.18 C ATOM 0 HA PRO A 50 -10.393 -8.000 -0.226 1.00 1.11 H new ATOM 0 HB2 PRO A 50 -12.700 -6.662 -0.713 1.00 1.45 H new ATOM 0 HB3 PRO A 50 -11.186 -5.946 -1.228 1.00 1.45 H new ATOM 0 HG2 PRO A 50 -13.140 -7.615 -2.911 1.00 1.48 H new ATOM 0 HG3 PRO A 50 -12.428 -6.067 -3.321 1.00 1.48 H new ATOM 0 HD2 PRO A 50 -11.291 -8.385 -4.210 1.00 1.18 H new ATOM 0 HD3 PRO A 50 -10.289 -7.013 -3.779 1.00 1.18 H new ATOM 765 N GLU A 51 -11.490 -10.413 -0.277 1.00 1.17 N ATOM 766 CA GLU A 51 -12.116 -11.520 0.424 1.00 1.34 C ATOM 767 C GLU A 51 -11.041 -12.221 1.255 1.00 1.05 C ATOM 768 O GLU A 51 -11.101 -12.246 2.481 1.00 1.64 O ATOM 769 CB GLU A 51 -12.779 -12.492 -0.567 1.00 1.73 C ATOM 770 CG GLU A 51 -12.214 -12.446 -2.001 1.00 1.91 C ATOM 771 CD GLU A 51 -12.977 -11.466 -2.877 1.00 3.15 C ATOM 772 OE1 GLU A 51 -14.218 -11.602 -2.983 1.00 4.09 O ATOM 773 OE2 GLU A 51 -12.351 -10.558 -3.466 1.00 4.12 O ATOM 0 H GLU A 51 -10.544 -10.636 -0.588 1.00 1.17 H new ATOM 0 HA GLU A 51 -12.906 -11.152 1.079 1.00 1.34 H new ATOM 0 HB2 GLU A 51 -12.673 -13.507 -0.183 1.00 1.73 H new ATOM 0 HB3 GLU A 51 -13.847 -12.276 -0.606 1.00 1.73 H new ATOM 0 HG2 GLU A 51 -11.162 -12.162 -1.968 1.00 1.91 H new ATOM 0 HG3 GLU A 51 -12.262 -13.441 -2.443 1.00 1.91 H new ATOM 780 N ILE A 52 -10.051 -12.791 0.566 1.00 0.83 N ATOM 781 CA ILE A 52 -8.949 -13.519 1.177 1.00 1.04 C ATOM 782 C ILE A 52 -8.057 -12.618 2.031 1.00 1.14 C ATOM 783 O ILE A 52 -7.417 -13.103 2.962 1.00 1.71 O ATOM 784 CB ILE A 52 -8.142 -14.275 0.106 1.00 1.32 C ATOM 785 CG1 ILE A 52 -7.699 -13.367 -1.056 1.00 1.75 C ATOM 786 CG2 ILE A 52 -8.973 -15.460 -0.411 1.00 2.01 C ATOM 787 CD1 ILE A 52 -6.604 -14.011 -1.910 1.00 2.82 C ATOM 0 H ILE A 52 -9.996 -12.756 -0.452 1.00 0.83 H new ATOM 0 HA ILE A 52 -9.378 -14.252 1.859 1.00 1.04 H new ATOM 0 HB ILE A 52 -7.227 -14.640 0.572 1.00 1.32 H new ATOM 0 HG12 ILE A 52 -8.560 -13.138 -1.684 1.00 1.75 H new ATOM 0 HG13 ILE A 52 -7.336 -12.420 -0.656 1.00 1.75 H new ATOM 0 HG21 ILE A 52 -8.406 -15.999 -1.170 1.00 2.01 H new ATOM 0 HG22 ILE A 52 -9.202 -16.132 0.416 1.00 2.01 H new ATOM 0 HG23 ILE A 52 -9.902 -15.091 -0.846 1.00 2.01 H new ATOM 0 HD11 ILE A 52 -6.325 -13.333 -2.716 1.00 2.82 H new ATOM 0 HD12 ILE A 52 -5.731 -14.215 -1.289 1.00 2.82 H new ATOM 0 HD13 ILE A 52 -6.975 -14.945 -2.333 1.00 2.82 H new ATOM 799 N ILE A 53 -7.999 -11.322 1.718 1.00 0.86 N ATOM 800 CA ILE A 53 -7.217 -10.348 2.459 1.00 0.92 C ATOM 801 C ILE A 53 -7.993 -9.032 2.477 1.00 0.83 C ATOM 802 O ILE A 53 -8.786 -8.785 1.569 1.00 0.87 O ATOM 803 CB ILE A 53 -5.819 -10.252 1.821 1.00 1.02 C ATOM 804 CG1 ILE A 53 -4.869 -9.521 2.772 1.00 1.27 C ATOM 805 CG2 ILE A 53 -5.851 -9.570 0.445 1.00 0.93 C ATOM 806 CD1 ILE A 53 -3.404 -9.793 2.449 1.00 1.36 C ATOM 0 H ILE A 53 -8.505 -10.920 0.929 1.00 0.86 H new ATOM 0 HA ILE A 53 -7.059 -10.636 3.498 1.00 0.92 H new ATOM 0 HB ILE A 53 -5.456 -11.266 1.656 1.00 1.02 H new ATOM 0 HG12 ILE A 53 -5.058 -8.449 2.717 1.00 1.27 H new ATOM 0 HG13 ILE A 53 -5.076 -9.829 3.797 1.00 1.27 H new ATOM 0 HG21 ILE A 53 -4.841 -9.527 0.037 1.00 0.93 H new ATOM 0 HG22 ILE A 53 -6.491 -10.140 -0.229 1.00 0.93 H new ATOM 0 HG23 ILE A 53 -6.244 -8.559 0.549 1.00 0.93 H new ATOM 0 HD11 ILE A 53 -2.770 -9.252 3.152 1.00 1.36 H new ATOM 0 HD12 ILE A 53 -3.206 -10.862 2.530 1.00 1.36 H new ATOM 0 HD13 ILE A 53 -3.187 -9.460 1.434 1.00 1.36 H new ATOM 818 N GLY A 54 -7.821 -8.217 3.521 1.00 0.81 N ATOM 819 CA GLY A 54 -8.576 -6.997 3.726 1.00 0.81 C ATOM 820 C GLY A 54 -7.673 -5.767 3.637 1.00 0.80 C ATOM 821 O GLY A 54 -6.474 -5.873 3.373 1.00 0.92 O ATOM 0 H GLY A 54 -7.138 -8.398 4.257 1.00 0.81 H new ATOM 0 HA2 GLY A 54 -9.367 -6.926 2.979 1.00 0.81 H new ATOM 0 HA3 GLY A 54 -9.061 -7.026 4.702 1.00 0.81 H new ATOM 825 N PRO A 55 -8.239 -4.577 3.886 1.00 0.79 N ATOM 826 CA PRO A 55 -7.463 -3.355 3.991 1.00 0.81 C ATOM 827 C PRO A 55 -6.555 -3.422 5.220 1.00 0.81 C ATOM 828 O PRO A 55 -5.413 -2.974 5.171 1.00 0.84 O ATOM 829 CB PRO A 55 -8.494 -2.226 4.083 1.00 0.86 C ATOM 830 CG PRO A 55 -9.724 -2.899 4.697 1.00 0.84 C ATOM 831 CD PRO A 55 -9.644 -4.336 4.174 1.00 0.85 C ATOM 0 HA PRO A 55 -6.802 -3.195 3.139 1.00 0.81 H new ATOM 0 HB2 PRO A 55 -8.135 -1.407 4.706 1.00 0.86 H new ATOM 0 HB3 PRO A 55 -8.716 -1.807 3.102 1.00 0.86 H new ATOM 0 HG2 PRO A 55 -9.698 -2.866 5.786 1.00 0.84 H new ATOM 0 HG3 PRO A 55 -10.647 -2.409 4.386 1.00 0.84 H new ATOM 0 HD2 PRO A 55 -10.018 -5.043 4.915 1.00 0.85 H new ATOM 0 HD3 PRO A 55 -10.253 -4.460 3.279 1.00 0.85 H new ATOM 839 N ARG A 56 -7.070 -3.991 6.318 1.00 0.81 N ATOM 840 CA ARG A 56 -6.356 -4.166 7.575 1.00 0.84 C ATOM 841 C ARG A 56 -4.965 -4.753 7.348 1.00 0.81 C ATOM 842 O ARG A 56 -3.984 -4.242 7.880 1.00 0.79 O ATOM 843 CB ARG A 56 -7.157 -5.086 8.506 1.00 1.03 C ATOM 844 CG ARG A 56 -8.484 -4.457 8.948 1.00 1.67 C ATOM 845 CD ARG A 56 -9.218 -5.417 9.889 1.00 2.31 C ATOM 846 NE ARG A 56 -10.485 -4.838 10.359 1.00 3.54 N ATOM 847 CZ ARG A 56 -11.356 -5.462 11.169 1.00 4.53 C ATOM 848 NH1 ARG A 56 -11.093 -6.703 11.596 1.00 4.59 N ATOM 849 NH2 ARG A 56 -12.481 -4.846 11.547 1.00 5.98 N ATOM 0 H ARG A 56 -8.024 -4.351 6.350 1.00 0.81 H new ATOM 0 HA ARG A 56 -6.241 -3.185 8.035 1.00 0.84 H new ATOM 0 HB2 ARG A 56 -7.357 -6.029 7.997 1.00 1.03 H new ATOM 0 HB3 ARG A 56 -6.558 -5.319 9.386 1.00 1.03 H new ATOM 0 HG2 ARG A 56 -8.299 -3.508 9.452 1.00 1.67 H new ATOM 0 HG3 ARG A 56 -9.103 -4.240 8.078 1.00 1.67 H new ATOM 0 HD2 ARG A 56 -9.414 -6.357 9.373 1.00 2.31 H new ATOM 0 HD3 ARG A 56 -8.582 -5.649 10.744 1.00 2.31 H new ATOM 0 HE ARG A 56 -10.719 -3.895 10.048 1.00 3.54 H new ATOM 0 HH11 ARG A 56 -10.234 -7.171 11.306 1.00 4.59 H new ATOM 0 HH12 ARG A 56 -11.751 -7.181 12.211 1.00 4.59 H new ATOM 0 HH21 ARG A 56 -12.679 -3.900 11.220 1.00 5.98 H new ATOM 0 HH22 ARG A 56 -13.141 -5.322 12.162 1.00 5.98 H new ATOM 863 N ASP A 57 -4.884 -5.837 6.576 1.00 0.83 N ATOM 864 CA ASP A 57 -3.654 -6.576 6.371 1.00 0.84 C ATOM 865 C ASP A 57 -2.592 -5.668 5.750 1.00 0.79 C ATOM 866 O ASP A 57 -1.492 -5.512 6.287 1.00 0.77 O ATOM 867 CB ASP A 57 -3.949 -7.794 5.493 1.00 0.88 C ATOM 868 CG ASP A 57 -5.185 -8.552 5.961 1.00 1.35 C ATOM 869 OD1 ASP A 57 -6.288 -7.999 5.735 1.00 2.29 O ATOM 870 OD2 ASP A 57 -5.019 -9.656 6.515 1.00 2.54 O ATOM 0 H ASP A 57 -5.683 -6.224 6.074 1.00 0.83 H new ATOM 0 HA ASP A 57 -3.259 -6.926 7.325 1.00 0.84 H new ATOM 0 HB2 ASP A 57 -4.091 -7.471 4.462 1.00 0.88 H new ATOM 0 HB3 ASP A 57 -3.089 -8.463 5.502 1.00 0.88 H new ATOM 875 N ILE A 58 -2.945 -5.039 4.623 1.00 0.79 N ATOM 876 CA ILE A 58 -2.094 -4.067 3.948 1.00 0.75 C ATOM 877 C ILE A 58 -1.680 -3.001 4.957 1.00 0.69 C ATOM 878 O ILE A 58 -0.499 -2.693 5.109 1.00 0.64 O ATOM 879 CB ILE A 58 -2.860 -3.412 2.785 1.00 0.74 C ATOM 880 CG1 ILE A 58 -3.256 -4.437 1.714 1.00 0.69 C ATOM 881 CG2 ILE A 58 -2.029 -2.289 2.145 1.00 0.83 C ATOM 882 CD1 ILE A 58 -4.486 -3.925 0.967 1.00 1.42 C ATOM 0 H ILE A 58 -3.837 -5.195 4.154 1.00 0.79 H new ATOM 0 HA ILE A 58 -1.212 -4.565 3.546 1.00 0.75 H new ATOM 0 HB ILE A 58 -3.772 -2.988 3.204 1.00 0.74 H new ATOM 0 HG12 ILE A 58 -2.431 -4.593 1.019 1.00 0.69 H new ATOM 0 HG13 ILE A 58 -3.470 -5.401 2.176 1.00 0.69 H new ATOM 0 HG21 ILE A 58 -2.592 -1.842 1.326 1.00 0.83 H new ATOM 0 HG22 ILE A 58 -1.810 -1.527 2.893 1.00 0.83 H new ATOM 0 HG23 ILE A 58 -1.095 -2.701 1.762 1.00 0.83 H new ATOM 0 HD11 ILE A 58 -4.775 -4.647 0.203 1.00 1.42 H new ATOM 0 HD12 ILE A 58 -5.309 -3.791 1.669 1.00 1.42 H new ATOM 0 HD13 ILE A 58 -4.254 -2.971 0.494 1.00 1.42 H new ATOM 894 N ILE A 59 -2.672 -2.426 5.636 1.00 0.72 N ATOM 895 CA ILE A 59 -2.447 -1.327 6.548 1.00 0.70 C ATOM 896 C ILE A 59 -1.411 -1.716 7.600 1.00 0.63 C ATOM 897 O ILE A 59 -0.398 -1.033 7.725 1.00 0.61 O ATOM 898 CB ILE A 59 -3.787 -0.822 7.111 1.00 0.77 C ATOM 899 CG1 ILE A 59 -4.462 0.066 6.050 1.00 0.85 C ATOM 900 CG2 ILE A 59 -3.632 -0.086 8.450 1.00 0.77 C ATOM 901 CD1 ILE A 59 -5.955 0.227 6.317 1.00 0.90 C ATOM 0 H ILE A 59 -3.648 -2.714 5.563 1.00 0.72 H new ATOM 0 HA ILE A 59 -2.015 -0.475 6.022 1.00 0.70 H new ATOM 0 HB ILE A 59 -4.418 -1.684 7.328 1.00 0.77 H new ATOM 0 HG12 ILE A 59 -3.986 1.047 6.040 1.00 0.85 H new ATOM 0 HG13 ILE A 59 -4.314 -0.370 5.062 1.00 0.85 H new ATOM 0 HG21 ILE A 59 -4.610 0.247 8.798 1.00 0.77 H new ATOM 0 HG22 ILE A 59 -3.195 -0.760 9.187 1.00 0.77 H new ATOM 0 HG23 ILE A 59 -2.981 0.778 8.317 1.00 0.77 H new ATOM 0 HD11 ILE A 59 -6.396 0.860 5.547 1.00 0.90 H new ATOM 0 HD12 ILE A 59 -6.435 -0.751 6.301 1.00 0.90 H new ATOM 0 HD13 ILE A 59 -6.102 0.688 7.294 1.00 0.90 H new ATOM 913 N HIS A 60 -1.603 -2.834 8.304 1.00 0.63 N ATOM 914 CA HIS A 60 -0.703 -3.200 9.388 1.00 0.60 C ATOM 915 C HIS A 60 0.674 -3.557 8.837 1.00 0.56 C ATOM 916 O HIS A 60 1.698 -3.316 9.476 1.00 0.55 O ATOM 917 CB HIS A 60 -1.299 -4.281 10.300 1.00 0.64 C ATOM 918 CG HIS A 60 -1.485 -5.666 9.722 1.00 2.48 C ATOM 919 ND1 HIS A 60 -0.534 -6.429 9.076 1.00 4.67 N ATOM 920 CD2 HIS A 60 -2.536 -6.494 10.013 1.00 3.01 C ATOM 921 CE1 HIS A 60 -1.022 -7.675 8.956 1.00 6.19 C ATOM 922 NE2 HIS A 60 -2.232 -7.769 9.529 1.00 5.27 N ATOM 0 H HIS A 60 -2.366 -3.492 8.142 1.00 0.63 H new ATOM 0 HA HIS A 60 -0.572 -2.332 10.034 1.00 0.60 H new ATOM 0 HB2 HIS A 60 -0.660 -4.368 11.179 1.00 0.64 H new ATOM 0 HB3 HIS A 60 -2.271 -3.929 10.646 1.00 0.64 H new ATOM 0 HD2 HIS A 60 -3.442 -6.211 10.527 1.00 3.01 H new ATOM 0 HE1 HIS A 60 -0.510 -8.490 8.465 1.00 6.19 H new ATOM 0 HE2 HIS A 60 -2.813 -8.604 9.597 1.00 5.27 H new ATOM 930 N THR A 61 0.713 -4.115 7.626 1.00 0.58 N ATOM 931 CA THR A 61 1.980 -4.341 6.949 1.00 0.61 C ATOM 932 C THR A 61 2.710 -3.001 6.764 1.00 0.56 C ATOM 933 O THR A 61 3.894 -2.878 7.078 1.00 0.64 O ATOM 934 CB THR A 61 1.714 -5.099 5.643 1.00 0.71 C ATOM 935 OG1 THR A 61 1.110 -6.338 5.958 1.00 0.79 O ATOM 936 CG2 THR A 61 2.997 -5.375 4.854 1.00 0.80 C ATOM 0 H THR A 61 -0.110 -4.414 7.103 1.00 0.58 H new ATOM 0 HA THR A 61 2.648 -4.965 7.543 1.00 0.61 H new ATOM 0 HB THR A 61 1.068 -4.477 5.024 1.00 0.71 H new ATOM 0 HG1 THR A 61 0.151 -6.205 6.110 1.00 0.79 H new ATOM 0 HG21 THR A 61 2.752 -5.914 3.939 1.00 0.80 H new ATOM 0 HG22 THR A 61 3.479 -4.431 4.602 1.00 0.80 H new ATOM 0 HG23 THR A 61 3.674 -5.977 5.460 1.00 0.80 H new ATOM 944 N ILE A 62 2.006 -1.968 6.301 1.00 0.47 N ATOM 945 CA ILE A 62 2.596 -0.650 6.103 1.00 0.44 C ATOM 946 C ILE A 62 2.954 0.010 7.446 1.00 0.45 C ATOM 947 O ILE A 62 4.003 0.649 7.550 1.00 0.54 O ATOM 948 CB ILE A 62 1.690 0.192 5.193 1.00 0.42 C ATOM 949 CG1 ILE A 62 1.657 -0.450 3.791 1.00 0.47 C ATOM 950 CG2 ILE A 62 2.216 1.626 5.093 1.00 0.51 C ATOM 951 CD1 ILE A 62 0.613 0.185 2.872 1.00 1.15 C ATOM 0 H ILE A 62 1.018 -2.023 6.055 1.00 0.47 H new ATOM 0 HA ILE A 62 3.549 -0.741 5.583 1.00 0.44 H new ATOM 0 HB ILE A 62 0.685 0.223 5.614 1.00 0.42 H new ATOM 0 HG12 ILE A 62 2.641 -0.359 3.332 1.00 0.47 H new ATOM 0 HG13 ILE A 62 1.448 -1.515 3.889 1.00 0.47 H new ATOM 0 HG21 ILE A 62 1.562 2.209 4.444 1.00 0.51 H new ATOM 0 HG22 ILE A 62 2.237 2.076 6.086 1.00 0.51 H new ATOM 0 HG23 ILE A 62 3.224 1.616 4.678 1.00 0.51 H new ATOM 0 HD11 ILE A 62 0.636 -0.308 1.900 1.00 1.15 H new ATOM 0 HD12 ILE A 62 -0.377 0.071 3.313 1.00 1.15 H new ATOM 0 HD13 ILE A 62 0.835 1.245 2.747 1.00 1.15 H new ATOM 963 N GLU A 63 2.141 -0.174 8.492 1.00 0.42 N ATOM 964 CA GLU A 63 2.523 0.220 9.844 1.00 0.47 C ATOM 965 C GLU A 63 3.853 -0.438 10.222 1.00 0.47 C ATOM 966 O GLU A 63 4.733 0.218 10.770 1.00 0.51 O ATOM 967 CB GLU A 63 1.449 -0.167 10.868 1.00 0.65 C ATOM 968 CG GLU A 63 0.133 0.598 10.697 1.00 1.09 C ATOM 969 CD GLU A 63 -0.891 0.120 11.719 1.00 1.85 C ATOM 970 OE1 GLU A 63 -0.616 0.310 12.923 1.00 2.44 O ATOM 971 OE2 GLU A 63 -1.908 -0.458 11.284 1.00 2.86 O ATOM 0 H GLU A 63 1.214 -0.594 8.424 1.00 0.42 H new ATOM 0 HA GLU A 63 2.630 1.305 9.858 1.00 0.47 H new ATOM 0 HB2 GLU A 63 1.251 -1.236 10.788 1.00 0.65 H new ATOM 0 HB3 GLU A 63 1.835 0.011 11.872 1.00 0.65 H new ATOM 0 HG2 GLU A 63 0.307 1.667 10.819 1.00 1.09 H new ATOM 0 HG3 GLU A 63 -0.253 0.451 9.688 1.00 1.09 H new ATOM 978 N SER A 64 4.012 -1.729 9.913 1.00 0.54 N ATOM 979 CA SER A 64 5.250 -2.444 10.196 1.00 0.60 C ATOM 980 C SER A 64 6.443 -1.821 9.458 1.00 0.63 C ATOM 981 O SER A 64 7.533 -1.743 10.019 1.00 0.75 O ATOM 982 CB SER A 64 5.112 -3.939 9.884 1.00 0.74 C ATOM 983 OG SER A 64 3.985 -4.489 10.540 1.00 1.50 O ATOM 0 H SER A 64 3.293 -2.297 9.465 1.00 0.54 H new ATOM 0 HA SER A 64 5.447 -2.349 11.264 1.00 0.60 H new ATOM 0 HB2 SER A 64 5.018 -4.083 8.808 1.00 0.74 H new ATOM 0 HB3 SER A 64 6.013 -4.465 10.198 1.00 0.74 H new ATOM 0 HG SER A 64 3.166 -4.134 10.136 1.00 1.50 H new ATOM 989 N LEU A 65 6.253 -1.376 8.209 1.00 0.62 N ATOM 990 CA LEU A 65 7.282 -0.606 7.508 1.00 0.72 C ATOM 991 C LEU A 65 7.535 0.732 8.211 1.00 0.70 C ATOM 992 O LEU A 65 8.682 1.160 8.323 1.00 0.92 O ATOM 993 CB LEU A 65 6.905 -0.373 6.040 1.00 0.82 C ATOM 994 CG LEU A 65 6.702 -1.664 5.235 1.00 0.93 C ATOM 995 CD1 LEU A 65 6.302 -1.290 3.806 1.00 1.18 C ATOM 996 CD2 LEU A 65 7.969 -2.527 5.198 1.00 1.20 C ATOM 0 H LEU A 65 5.403 -1.536 7.669 1.00 0.62 H new ATOM 0 HA LEU A 65 8.201 -1.191 7.531 1.00 0.72 H new ATOM 0 HB2 LEU A 65 5.989 0.216 6.000 1.00 0.82 H new ATOM 0 HB3 LEU A 65 7.686 0.220 5.565 1.00 0.82 H new ATOM 0 HG LEU A 65 5.921 -2.249 5.720 1.00 0.93 H new ATOM 0 HD11 LEU A 65 6.154 -2.197 3.220 1.00 1.18 H new ATOM 0 HD12 LEU A 65 5.376 -0.716 3.826 1.00 1.18 H new ATOM 0 HD13 LEU A 65 7.091 -0.690 3.352 1.00 1.18 H new ATOM 0 HD21 LEU A 65 7.778 -3.430 4.618 1.00 1.20 H new ATOM 0 HD22 LEU A 65 8.780 -1.964 4.736 1.00 1.20 H new ATOM 0 HD23 LEU A 65 8.252 -2.802 6.214 1.00 1.20 H new ATOM 1008 N GLY A 66 6.467 1.382 8.679 1.00 0.70 N ATOM 1009 CA GLY A 66 6.526 2.589 9.492 1.00 0.81 C ATOM 1010 C GLY A 66 5.994 3.803 8.740 1.00 0.84 C ATOM 1011 O GLY A 66 6.599 4.872 8.803 1.00 1.01 O ATOM 0 H GLY A 66 5.513 1.071 8.495 1.00 0.70 H new ATOM 0 HA2 GLY A 66 5.946 2.443 10.403 1.00 0.81 H new ATOM 0 HA3 GLY A 66 7.556 2.773 9.796 1.00 0.81 H new ATOM 1015 N PHE A 67 4.853 3.653 8.057 1.00 0.73 N ATOM 1016 CA PHE A 67 4.163 4.756 7.392 1.00 0.73 C ATOM 1017 C PHE A 67 2.680 4.706 7.767 1.00 0.74 C ATOM 1018 O PHE A 67 2.214 3.667 8.230 1.00 0.78 O ATOM 1019 CB PHE A 67 4.352 4.657 5.870 1.00 0.68 C ATOM 1020 CG PHE A 67 5.776 4.391 5.406 1.00 0.67 C ATOM 1021 CD1 PHE A 67 6.807 5.279 5.758 1.00 1.96 C ATOM 1022 CD2 PHE A 67 6.083 3.227 4.673 1.00 1.66 C ATOM 1023 CE1 PHE A 67 8.134 5.007 5.383 1.00 2.02 C ATOM 1024 CE2 PHE A 67 7.411 2.955 4.299 1.00 1.62 C ATOM 1025 CZ PHE A 67 8.436 3.848 4.652 1.00 0.75 C ATOM 0 H PHE A 67 4.382 2.754 7.952 1.00 0.73 H new ATOM 0 HA PHE A 67 4.581 5.709 7.717 1.00 0.73 H new ATOM 0 HB2 PHE A 67 3.710 3.861 5.492 1.00 0.68 H new ATOM 0 HB3 PHE A 67 4.008 5.587 5.417 1.00 0.68 H new ATOM 0 HD1 PHE A 67 6.579 6.173 6.319 1.00 1.96 H new ATOM 0 HD2 PHE A 67 5.295 2.541 4.398 1.00 1.66 H new ATOM 0 HE1 PHE A 67 8.923 5.691 5.658 1.00 2.02 H new ATOM 0 HE2 PHE A 67 7.643 2.060 3.741 1.00 1.62 H new ATOM 0 HZ PHE A 67 9.456 3.643 4.361 1.00 0.75 H new ATOM 1035 N GLU A 68 1.947 5.804 7.553 1.00 0.77 N ATOM 1036 CA GLU A 68 0.511 5.910 7.821 1.00 0.85 C ATOM 1037 C GLU A 68 -0.292 5.722 6.530 1.00 0.77 C ATOM 1038 O GLU A 68 -0.395 6.678 5.760 1.00 0.79 O ATOM 1039 CB GLU A 68 0.193 7.301 8.385 1.00 1.01 C ATOM 1040 CG GLU A 68 0.266 7.350 9.915 1.00 1.62 C ATOM 1041 CD GLU A 68 -1.032 6.867 10.559 1.00 3.28 C ATOM 1042 OE1 GLU A 68 -1.804 6.183 9.851 1.00 4.50 O ATOM 1043 OE2 GLU A 68 -1.246 7.236 11.732 1.00 4.07 O ATOM 0 H GLU A 68 2.347 6.664 7.179 1.00 0.77 H new ATOM 0 HA GLU A 68 0.240 5.135 8.538 1.00 0.85 H new ATOM 0 HB2 GLU A 68 0.892 8.026 7.969 1.00 1.01 H new ATOM 0 HB3 GLU A 68 -0.805 7.600 8.063 1.00 1.01 H new ATOM 0 HG2 GLU A 68 1.095 6.732 10.260 1.00 1.62 H new ATOM 0 HG3 GLU A 68 0.474 8.370 10.237 1.00 1.62 H new ATOM 1050 N PRO A 69 -0.874 4.542 6.268 1.00 0.74 N ATOM 1051 CA PRO A 69 -1.664 4.275 5.073 1.00 0.74 C ATOM 1052 C PRO A 69 -3.068 4.879 5.193 1.00 0.89 C ATOM 1053 O PRO A 69 -4.043 4.187 5.483 1.00 1.39 O ATOM 1054 CB PRO A 69 -1.702 2.751 4.965 1.00 0.70 C ATOM 1055 CG PRO A 69 -1.667 2.320 6.426 1.00 0.74 C ATOM 1056 CD PRO A 69 -0.759 3.345 7.083 1.00 0.74 C ATOM 0 HA PRO A 69 -1.234 4.728 4.180 1.00 0.74 H new ATOM 0 HB2 PRO A 69 -2.602 2.402 4.460 1.00 0.70 H new ATOM 0 HB3 PRO A 69 -0.851 2.362 4.406 1.00 0.70 H new ATOM 0 HG2 PRO A 69 -2.663 2.325 6.869 1.00 0.74 H new ATOM 0 HG3 PRO A 69 -1.275 1.309 6.536 1.00 0.74 H new ATOM 0 HD2 PRO A 69 -1.065 3.539 8.111 1.00 0.74 H new ATOM 0 HD3 PRO A 69 0.271 2.991 7.118 1.00 0.74 H new ATOM 1064 N SER A 70 -3.195 6.174 4.915 1.00 0.71 N ATOM 1065 CA SER A 70 -4.482 6.850 4.937 1.00 0.88 C ATOM 1066 C SER A 70 -5.248 6.534 3.653 1.00 0.84 C ATOM 1067 O SER A 70 -4.885 7.031 2.590 1.00 0.81 O ATOM 1068 CB SER A 70 -4.245 8.357 5.058 1.00 1.11 C ATOM 1069 OG SER A 70 -3.634 8.632 6.306 1.00 1.41 O ATOM 0 H SER A 70 -2.411 6.779 4.670 1.00 0.71 H new ATOM 0 HA SER A 70 -5.072 6.507 5.787 1.00 0.88 H new ATOM 0 HB2 SER A 70 -3.609 8.704 4.244 1.00 1.11 H new ATOM 0 HB3 SER A 70 -5.190 8.894 4.976 1.00 1.11 H new ATOM 0 HG SER A 70 -2.771 8.170 6.357 1.00 1.41 H new ATOM 1075 N LEU A 71 -6.325 5.748 3.738 1.00 0.94 N ATOM 1076 CA LEU A 71 -7.180 5.424 2.596 1.00 1.01 C ATOM 1077 C LEU A 71 -8.056 6.618 2.183 1.00 1.11 C ATOM 1078 O LEU A 71 -9.283 6.517 2.110 1.00 1.78 O ATOM 1079 CB LEU A 71 -7.995 4.152 2.886 1.00 1.28 C ATOM 1080 CG LEU A 71 -8.867 4.235 4.155 1.00 1.36 C ATOM 1081 CD1 LEU A 71 -10.281 3.720 3.860 1.00 1.90 C ATOM 1082 CD2 LEU A 71 -8.268 3.397 5.293 1.00 2.12 C ATOM 0 H LEU A 71 -6.629 5.315 4.610 1.00 0.94 H new ATOM 0 HA LEU A 71 -6.546 5.213 1.734 1.00 1.01 H new ATOM 0 HB2 LEU A 71 -8.637 3.943 2.031 1.00 1.28 H new ATOM 0 HB3 LEU A 71 -7.310 3.310 2.984 1.00 1.28 H new ATOM 0 HG LEU A 71 -8.905 5.280 4.461 1.00 1.36 H new ATOM 0 HD11 LEU A 71 -10.887 3.784 4.764 1.00 1.90 H new ATOM 0 HD12 LEU A 71 -10.733 4.327 3.076 1.00 1.90 H new ATOM 0 HD13 LEU A 71 -10.229 2.682 3.530 1.00 1.90 H new ATOM 0 HD21 LEU A 71 -8.904 3.474 6.175 1.00 2.12 H new ATOM 0 HD22 LEU A 71 -8.204 2.354 4.982 1.00 2.12 H new ATOM 0 HD23 LEU A 71 -7.271 3.767 5.531 1.00 2.12 H new ATOM 1094 N VAL A 72 -7.419 7.742 1.844 1.00 0.97 N ATOM 1095 CA VAL A 72 -8.056 8.989 1.436 1.00 1.12 C ATOM 1096 C VAL A 72 -7.867 9.165 -0.072 1.00 1.51 C ATOM 1097 O VAL A 72 -7.383 10.181 -0.559 1.00 2.84 O ATOM 1098 CB VAL A 72 -7.549 10.138 2.328 1.00 1.94 C ATOM 1099 CG1 VAL A 72 -6.051 10.451 2.199 1.00 2.82 C ATOM 1100 CG2 VAL A 72 -8.373 11.421 2.157 1.00 3.08 C ATOM 0 H VAL A 72 -6.401 7.807 1.848 1.00 0.97 H new ATOM 0 HA VAL A 72 -9.135 8.982 1.590 1.00 1.12 H new ATOM 0 HB VAL A 72 -7.692 9.754 3.338 1.00 1.94 H new ATOM 0 HG11 VAL A 72 -5.792 11.273 2.866 1.00 2.82 H new ATOM 0 HG12 VAL A 72 -5.470 9.569 2.469 1.00 2.82 H new ATOM 0 HG13 VAL A 72 -5.826 10.733 1.171 1.00 2.82 H new ATOM 0 HG21 VAL A 72 -7.974 12.199 2.808 1.00 3.08 H new ATOM 0 HG22 VAL A 72 -8.319 11.752 1.120 1.00 3.08 H new ATOM 0 HG23 VAL A 72 -9.412 11.224 2.422 1.00 3.08 H new