USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 464 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 55 THR OG1 : rot -120:sc= -0.0901 USER MOD Set 1.2: A 58 SER OG : rot 133:sc= 0.73 USER MOD Set 2.1: A 39 ASN : amide:sc= -3.27! C(o=-3.3!,f=-15!) USER MOD Set 2.2: A 48 GLN : amide:sc= -0.0161 K(o=-3.3,f=-4.6!) USER MOD Set 3.1: A 25 ASN : amide:sc= -0.914 K(o=-1.2,f=-0.43) USER MOD Set 3.2: A 38 CYS SG : rot 37:sc= -0.292 USER MOD Set 4.1: A 12 TYR OH : rot 180:sc= -0.0622 USER MOD Set 4.2: A 16 HIS : no HD1:sc= -1.47 K(o=-1.5,f=-4!) USER MOD Set 5.1: A 6 LYS NZ :NH3+ 136:sc= -4.86! (180deg=-3.91!) USER MOD Set 5.2: A 61 HIS : no HD1:sc= -4.06! K(o=-8.9!,f=-3.1) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 10 GLN : amide:sc= -1.64! K(o=-1.6!,f=0) USER MOD Single : A 15 GLN : amide:sc= -0.0105 K(o=-0.011,f=-1.6!) USER MOD Single : A 17 ASN : amide:sc= -0.093 K(o=-0.093,f=-2.6!) USER MOD Single : A 23 TYR OH : rot 130:sc= -2.12! USER MOD Single : A 41 THR OG1 : rot 180:sc= -0.455 USER MOD Single : A 43 CYS SG : rot -56:sc= 0.0196 USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 46 THR OG1 : rot 49:sc= 1.16 USER MOD Single : A 49 SER OG : rot 133:sc= 0.565 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 165:sc= -0.0187 (180deg=-0.328) USER MOD Single : A 65 LYS NZ :NH3+ 160:sc= -0.0836 (180deg=-0.55) USER MOD Single : A 70 SER OG : rot -74:sc= 0.571 USER MOD ----------------------------------------------------------------- ATOM 49 N VAL A 4 7.374 -0.844 0.497 1.00 0.00 N ATOM 50 CA VAL A 4 6.361 -1.499 1.315 1.00 0.00 C ATOM 51 C VAL A 4 5.874 -0.574 2.421 1.00 0.00 C ATOM 52 O VAL A 4 4.861 -0.846 3.065 1.00 0.00 O ATOM 53 CB VAL A 4 6.967 -2.747 1.940 1.00 0.00 C ATOM 54 CG1 VAL A 4 7.232 -3.783 0.847 1.00 0.00 C ATOM 55 CG2 VAL A 4 8.286 -2.383 2.634 1.00 0.00 C ATOM 0 HA VAL A 4 5.512 -1.759 0.683 1.00 0.00 H new ATOM 0 HB VAL A 4 6.275 -3.161 2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 4 7.666 -4.678 1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.294 -4.041 0.355 1.00 0.00 H new ATOM 0 HG13 VAL A 4 7.925 -3.370 0.114 1.00 0.00 H new ATOM 0 HG21 VAL A 4 8.720 -3.277 3.082 1.00 0.00 H new ATOM 0 HG22 VAL A 4 8.980 -1.970 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 4 8.096 -1.643 3.412 1.00 0.00 H new ATOM 65 N TYR A 5 6.605 0.509 2.653 1.00 0.00 N ATOM 66 CA TYR A 5 6.243 1.450 3.705 1.00 0.00 C ATOM 67 C TYR A 5 4.861 2.036 3.456 1.00 0.00 C ATOM 68 O TYR A 5 4.061 2.181 4.381 1.00 0.00 O ATOM 69 CB TYR A 5 7.263 2.586 3.756 1.00 0.00 C ATOM 70 CG TYR A 5 8.658 2.032 3.613 1.00 0.00 C ATOM 71 CD1 TYR A 5 9.200 1.806 2.344 1.00 0.00 C ATOM 72 CD2 TYR A 5 9.412 1.755 4.754 1.00 0.00 C ATOM 73 CE1 TYR A 5 10.500 1.303 2.221 1.00 0.00 C ATOM 74 CE2 TYR A 5 10.709 1.252 4.635 1.00 0.00 C ATOM 75 CZ TYR A 5 11.256 1.025 3.367 1.00 0.00 C ATOM 76 OH TYR A 5 12.538 0.529 3.248 1.00 0.00 O ATOM 0 H TYR A 5 7.446 0.756 2.131 1.00 0.00 H new ATOM 0 HA TYR A 5 6.234 0.913 4.653 1.00 0.00 H new ATOM 0 HB2 TYR A 5 7.063 3.301 2.958 1.00 0.00 H new ATOM 0 HB3 TYR A 5 7.172 3.126 4.699 1.00 0.00 H new ATOM 0 HD1 TYR A 5 8.616 2.019 1.461 1.00 0.00 H new ATOM 0 HD2 TYR A 5 8.991 1.930 5.733 1.00 0.00 H new ATOM 0 HE1 TYR A 5 10.921 1.129 1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 5 11.289 1.038 5.520 1.00 0.00 H new ATOM 0 HH TYR A 5 12.920 0.393 4.140 1.00 0.00 H new ATOM 86 N LYS A 6 4.589 2.376 2.203 1.00 0.00 N ATOM 87 CA LYS A 6 3.302 2.952 1.849 1.00 0.00 C ATOM 88 C LYS A 6 2.182 1.975 2.173 1.00 0.00 C ATOM 89 O LYS A 6 1.132 2.364 2.685 1.00 0.00 O ATOM 90 CB LYS A 6 3.269 3.302 0.360 1.00 0.00 C ATOM 91 CG LYS A 6 4.201 4.485 0.090 1.00 0.00 C ATOM 92 CD LYS A 6 4.144 4.848 -1.396 1.00 0.00 C ATOM 93 CE LYS A 6 4.987 6.099 -1.650 1.00 0.00 C ATOM 94 NZ LYS A 6 6.416 5.805 -1.349 1.00 0.00 N1+ ATOM 0 H LYS A 6 5.236 2.264 1.423 1.00 0.00 H new ATOM 0 HA LYS A 6 3.159 3.863 2.430 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.577 2.441 -0.233 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.252 3.551 0.057 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.905 5.341 0.696 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.222 4.230 0.375 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.515 4.019 -1.998 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.112 5.025 -1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.881 6.418 -2.687 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.635 6.921 -1.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.018 6.202 -2.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 6.673 6.232 -0.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.556 4.776 -1.302 1.00 0.00 H new ATOM 108 N GLY A 7 2.417 0.703 1.879 1.00 0.00 N ATOM 109 CA GLY A 7 1.425 -0.326 2.149 1.00 0.00 C ATOM 110 C GLY A 7 1.178 -0.458 3.649 1.00 0.00 C ATOM 111 O GLY A 7 0.071 -0.785 4.078 1.00 0.00 O ATOM 0 H GLY A 7 3.280 0.362 1.456 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.492 -0.080 1.642 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.765 -1.280 1.746 1.00 0.00 H new ATOM 115 N GLN A 8 2.216 -0.202 4.444 1.00 0.00 N ATOM 116 CA GLN A 8 2.100 -0.298 5.898 1.00 0.00 C ATOM 117 C GLN A 8 1.353 0.900 6.479 1.00 0.00 C ATOM 118 O GLN A 8 0.438 0.739 7.285 1.00 0.00 O ATOM 119 CB GLN A 8 3.491 -0.379 6.524 1.00 0.00 C ATOM 120 CG GLN A 8 4.134 -1.717 6.157 1.00 0.00 C ATOM 121 CD GLN A 8 5.549 -1.787 6.718 1.00 0.00 C ATOM 122 OE1 GLN A 8 5.982 -0.882 7.433 1.00 0.00 O ATOM 123 NE2 GLN A 8 6.300 -2.813 6.430 1.00 0.00 N ATOM 0 H GLN A 8 3.140 0.071 4.109 1.00 0.00 H new ATOM 0 HA GLN A 8 1.534 -1.200 6.129 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.110 0.445 6.169 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.421 -0.281 7.607 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.536 -2.538 6.553 1.00 0.00 H new ATOM 0 HG3 GLN A 8 4.157 -1.833 5.073 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.938 -3.560 5.838 1.00 0.00 H new ATOM 0 HE22 GLN A 8 7.250 -2.869 6.797 1.00 0.00 H new ATOM 132 N LEU A 9 1.755 2.097 6.067 1.00 0.00 N ATOM 133 CA LEU A 9 1.121 3.321 6.553 1.00 0.00 C ATOM 134 C LEU A 9 -0.328 3.359 6.140 1.00 0.00 C ATOM 135 O LEU A 9 -1.191 3.792 6.904 1.00 0.00 O ATOM 136 CB LEU A 9 1.848 4.558 6.007 1.00 0.00 C ATOM 137 CG LEU A 9 1.241 5.843 6.597 1.00 0.00 C ATOM 138 CD1 LEU A 9 1.477 5.898 8.117 1.00 0.00 C ATOM 139 CD2 LEU A 9 1.900 7.055 5.931 1.00 0.00 C ATOM 0 H LEU A 9 2.513 2.248 5.401 1.00 0.00 H new ATOM 0 HA LEU A 9 1.182 3.328 7.641 1.00 0.00 H new ATOM 0 HB2 LEU A 9 2.908 4.503 6.254 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.775 4.580 4.920 1.00 0.00 H new ATOM 0 HG LEU A 9 0.167 5.852 6.411 1.00 0.00 H new ATOM 0 HD11 LEU A 9 1.042 6.813 8.520 1.00 0.00 H new ATOM 0 HD12 LEU A 9 1.008 5.035 8.589 1.00 0.00 H new ATOM 0 HD13 LEU A 9 2.548 5.886 8.320 1.00 0.00 H new ATOM 0 HD21 LEU A 9 1.476 7.971 6.342 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.973 7.035 6.119 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.720 7.023 4.857 1.00 0.00 H new ATOM 151 N GLN A 10 -0.595 2.918 4.931 1.00 0.00 N ATOM 152 CA GLN A 10 -1.950 2.930 4.453 1.00 0.00 C ATOM 153 C GLN A 10 -2.820 2.014 5.307 1.00 0.00 C ATOM 154 O GLN A 10 -3.949 2.361 5.653 1.00 0.00 O ATOM 155 CB GLN A 10 -1.991 2.494 2.987 1.00 0.00 C ATOM 156 CG GLN A 10 -3.430 2.519 2.483 1.00 0.00 C ATOM 157 CD GLN A 10 -3.451 2.232 0.988 1.00 0.00 C ATOM 158 OE1 GLN A 10 -4.520 2.083 0.399 1.00 0.00 O ATOM 159 NE2 GLN A 10 -2.323 2.146 0.339 1.00 0.00 N ATOM 0 H GLN A 10 0.096 2.554 4.275 1.00 0.00 H new ATOM 0 HA GLN A 10 -2.342 3.944 4.527 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -1.372 3.158 2.383 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -1.577 1.491 2.884 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -4.025 1.777 3.015 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.880 3.491 2.683 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -1.439 2.271 0.833 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -2.324 1.954 -0.663 1.00 0.00 H new ATOM 168 N ALA A 11 -2.286 0.849 5.655 1.00 0.00 N ATOM 169 CA ALA A 11 -3.024 -0.099 6.480 1.00 0.00 C ATOM 170 C ALA A 11 -3.218 0.446 7.897 1.00 0.00 C ATOM 171 O ALA A 11 -4.282 0.279 8.494 1.00 0.00 O ATOM 172 CB ALA A 11 -2.274 -1.430 6.544 1.00 0.00 C ATOM 0 H ALA A 11 -1.353 0.540 5.382 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.004 -0.252 6.028 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -2.832 -2.133 7.162 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.168 -1.837 5.538 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -1.286 -1.271 6.977 1.00 0.00 H new ATOM 178 N TYR A 12 -2.182 1.088 8.436 1.00 0.00 N ATOM 179 CA TYR A 12 -2.262 1.636 9.789 1.00 0.00 C ATOM 180 C TYR A 12 -3.351 2.700 9.879 1.00 0.00 C ATOM 181 O TYR A 12 -4.206 2.648 10.759 1.00 0.00 O ATOM 182 CB TYR A 12 -0.923 2.252 10.184 1.00 0.00 C ATOM 183 CG TYR A 12 -1.014 2.781 11.595 1.00 0.00 C ATOM 184 CD1 TYR A 12 -1.496 4.073 11.832 1.00 0.00 C ATOM 185 CD2 TYR A 12 -0.623 1.973 12.668 1.00 0.00 C ATOM 186 CE1 TYR A 12 -1.584 4.559 13.142 1.00 0.00 C ATOM 187 CE2 TYR A 12 -0.711 2.458 13.978 1.00 0.00 C ATOM 188 CZ TYR A 12 -1.192 3.750 14.215 1.00 0.00 C ATOM 189 OH TYR A 12 -1.278 4.228 15.507 1.00 0.00 O ATOM 0 H TYR A 12 -1.290 1.240 7.965 1.00 0.00 H new ATOM 0 HA TYR A 12 -2.507 0.821 10.470 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.132 1.506 10.113 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.664 3.058 9.497 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -1.800 4.696 11.004 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -0.253 0.975 12.486 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.954 5.557 13.325 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.407 1.835 14.806 1.00 0.00 H new ATOM 0 HH TYR A 12 -0.967 3.540 16.132 1.00 0.00 H new ATOM 199 N ALA A 13 -3.311 3.664 8.965 1.00 0.00 N ATOM 200 CA ALA A 13 -4.301 4.737 8.956 1.00 0.00 C ATOM 201 C ALA A 13 -5.711 4.160 8.881 1.00 0.00 C ATOM 202 O ALA A 13 -6.627 4.646 9.540 1.00 0.00 O ATOM 203 CB ALA A 13 -4.065 5.655 7.756 1.00 0.00 C ATOM 0 H ALA A 13 -2.610 3.725 8.226 1.00 0.00 H new ATOM 0 HA ALA A 13 -4.199 5.309 9.878 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.808 6.453 7.757 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.067 6.088 7.820 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.152 5.079 6.835 1.00 0.00 H new ATOM 209 N LEU A 14 -5.877 3.120 8.069 1.00 0.00 N ATOM 210 CA LEU A 14 -7.184 2.489 7.922 1.00 0.00 C ATOM 211 C LEU A 14 -7.639 1.885 9.248 1.00 0.00 C ATOM 212 O LEU A 14 -8.790 2.050 9.653 1.00 0.00 O ATOM 213 CB LEU A 14 -7.111 1.380 6.864 1.00 0.00 C ATOM 214 CG LEU A 14 -8.491 0.732 6.658 1.00 0.00 C ATOM 215 CD1 LEU A 14 -9.443 1.716 5.960 1.00 0.00 C ATOM 216 CD2 LEU A 14 -8.323 -0.518 5.798 1.00 0.00 C ATOM 0 H LEU A 14 -5.134 2.701 7.510 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.900 3.250 7.611 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.754 1.793 5.921 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.391 0.623 7.173 1.00 0.00 H new ATOM 0 HG LEU A 14 -8.916 0.466 7.626 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -10.416 1.244 5.821 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.558 2.609 6.574 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -9.032 1.993 4.989 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.295 -0.987 5.644 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.897 -0.242 4.834 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.657 -1.219 6.301 1.00 0.00 H new ATOM 228 N GLN A 15 -6.735 1.168 9.909 1.00 0.00 N ATOM 229 CA GLN A 15 -7.068 0.524 11.176 1.00 0.00 C ATOM 230 C GLN A 15 -7.025 1.527 12.327 1.00 0.00 C ATOM 231 O GLN A 15 -7.614 1.299 13.382 1.00 0.00 O ATOM 232 CB GLN A 15 -6.091 -0.622 11.453 1.00 0.00 C ATOM 233 CG GLN A 15 -6.517 -1.362 12.725 1.00 0.00 C ATOM 234 CD GLN A 15 -5.659 -2.610 12.915 1.00 0.00 C ATOM 235 OE1 GLN A 15 -5.044 -3.093 11.965 1.00 0.00 O ATOM 236 NE2 GLN A 15 -5.585 -3.165 14.094 1.00 0.00 N ATOM 0 H GLN A 15 -5.777 1.019 9.593 1.00 0.00 H new ATOM 0 HA GLN A 15 -8.081 0.128 11.101 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.073 -1.310 10.608 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.080 -0.232 11.568 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -6.415 -0.705 13.589 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -7.569 -1.640 12.659 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.096 -2.763 14.880 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -5.016 -4.001 14.229 1.00 0.00 H new ATOM 245 N HIS A 16 -6.319 2.635 12.116 1.00 0.00 N ATOM 246 CA HIS A 16 -6.198 3.669 13.142 1.00 0.00 C ATOM 247 C HIS A 16 -7.359 4.657 13.052 1.00 0.00 C ATOM 248 O HIS A 16 -7.588 5.444 13.971 1.00 0.00 O ATOM 249 CB HIS A 16 -4.869 4.408 12.970 1.00 0.00 C ATOM 250 CG HIS A 16 -4.608 5.263 14.176 1.00 0.00 C ATOM 251 ND1 HIS A 16 -4.742 6.642 14.148 1.00 0.00 N ATOM 252 CD2 HIS A 16 -4.216 4.949 15.453 1.00 0.00 C ATOM 253 CE1 HIS A 16 -4.436 7.103 15.373 1.00 0.00 C ATOM 254 NE2 HIS A 16 -4.108 6.113 16.208 1.00 0.00 N ATOM 0 H HIS A 16 -5.824 2.840 11.248 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.227 3.194 14.123 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.058 3.692 12.837 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.899 5.026 12.073 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.021 3.951 15.817 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -4.453 8.147 15.649 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -3.837 6.193 17.188 1.00 0.00 H new ATOM 262 N ASN A 17 -8.093 4.601 11.944 1.00 0.00 N ATOM 263 CA ASN A 17 -9.239 5.482 11.750 1.00 0.00 C ATOM 264 C ASN A 17 -8.873 6.938 12.036 1.00 0.00 C ATOM 265 O ASN A 17 -9.403 7.548 12.963 1.00 0.00 O ATOM 266 CB ASN A 17 -10.385 5.040 12.659 1.00 0.00 C ATOM 267 CG ASN A 17 -10.949 3.714 12.162 1.00 0.00 C ATOM 268 OD1 ASN A 17 -10.752 3.351 11.002 1.00 0.00 O ATOM 269 ND2 ASN A 17 -11.641 2.962 12.973 1.00 0.00 N ATOM 0 H ASN A 17 -7.916 3.959 11.172 1.00 0.00 H new ATOM 0 HA ASN A 17 -9.552 5.414 10.708 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.030 4.934 13.684 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.168 5.799 12.670 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -12.019 2.073 12.646 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -11.804 3.263 13.934 1.00 0.00 H new ATOM 276 N LEU A 18 -7.975 7.500 11.218 1.00 0.00 N ATOM 277 CA LEU A 18 -7.561 8.899 11.382 1.00 0.00 C ATOM 278 C LEU A 18 -7.421 9.576 10.023 1.00 0.00 C ATOM 279 O LEU A 18 -7.427 8.917 8.983 1.00 0.00 O ATOM 280 CB LEU A 18 -6.250 8.997 12.223 1.00 0.00 C ATOM 281 CG LEU A 18 -4.969 9.052 11.353 1.00 0.00 C ATOM 282 CD1 LEU A 18 -3.774 9.435 12.237 1.00 0.00 C ATOM 283 CD2 LEU A 18 -4.715 7.684 10.714 1.00 0.00 C ATOM 0 H LEU A 18 -7.525 7.013 10.443 1.00 0.00 H new ATOM 0 HA LEU A 18 -8.335 9.431 11.935 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -6.294 9.888 12.850 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -6.190 8.139 12.892 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.098 9.795 10.566 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.870 9.475 11.629 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.952 10.412 12.687 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -3.650 8.691 13.023 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.813 7.729 10.104 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.587 6.935 11.496 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.564 7.412 10.087 1.00 0.00 H new ATOM 295 N GLU A 19 -7.270 10.897 10.044 1.00 0.00 N ATOM 296 CA GLU A 19 -7.104 11.651 8.814 1.00 0.00 C ATOM 297 C GLU A 19 -6.076 10.959 7.919 1.00 0.00 C ATOM 298 O GLU A 19 -4.963 10.671 8.349 1.00 0.00 O ATOM 299 CB GLU A 19 -6.624 13.065 9.141 1.00 0.00 C ATOM 300 CG GLU A 19 -7.741 13.843 9.837 1.00 0.00 C ATOM 301 CD GLU A 19 -7.231 15.221 10.247 1.00 0.00 C ATOM 302 OE1 GLU A 19 -6.088 15.522 9.941 1.00 0.00 O ATOM 303 OE2 GLU A 19 -7.988 15.953 10.862 1.00 0.00 O1- ATOM 0 H GLU A 19 -7.260 11.460 10.894 1.00 0.00 H new ATOM 0 HA GLU A 19 -8.060 11.702 8.293 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -5.744 13.021 9.783 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -6.326 13.578 8.227 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.596 13.945 9.169 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -8.085 13.296 10.715 1.00 0.00 H new ATOM 310 N LEU A 20 -6.465 10.680 6.685 1.00 0.00 N ATOM 311 CA LEU A 20 -5.573 9.999 5.749 1.00 0.00 C ATOM 312 C LEU A 20 -4.167 10.624 5.786 1.00 0.00 C ATOM 313 O LEU A 20 -4.024 11.811 6.078 1.00 0.00 O ATOM 314 CB LEU A 20 -6.146 10.101 4.324 1.00 0.00 C ATOM 315 CG LEU A 20 -6.769 11.511 4.093 1.00 0.00 C ATOM 316 CD1 LEU A 20 -6.413 12.028 2.695 1.00 0.00 C ATOM 317 CD2 LEU A 20 -8.301 11.442 4.215 1.00 0.00 C ATOM 0 H LEU A 20 -7.384 10.911 6.307 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.496 8.952 6.041 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.358 9.920 3.594 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -6.903 9.332 4.173 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.368 12.186 4.849 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.855 13.013 2.548 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.330 12.098 2.598 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -6.801 11.341 1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -8.724 12.433 4.052 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -8.695 10.752 3.469 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.571 11.092 5.211 1.00 0.00 H new ATOM 329 N PRO A 21 -3.135 9.859 5.494 1.00 0.00 N ATOM 330 CA PRO A 21 -1.728 10.375 5.490 1.00 0.00 C ATOM 331 C PRO A 21 -1.475 11.350 4.346 1.00 0.00 C ATOM 332 O PRO A 21 -2.095 11.257 3.287 1.00 0.00 O ATOM 333 CB PRO A 21 -0.871 9.108 5.328 1.00 0.00 C ATOM 334 CG PRO A 21 -1.767 8.137 4.627 1.00 0.00 C ATOM 335 CD PRO A 21 -3.179 8.426 5.139 1.00 0.00 C ATOM 0 HA PRO A 21 -1.499 10.936 6.396 1.00 0.00 H new ATOM 0 HB2 PRO A 21 0.029 9.309 4.746 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -0.546 8.722 6.294 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -1.710 8.263 3.546 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -1.475 7.109 4.844 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -3.931 8.225 4.376 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -3.427 7.807 6.001 1.00 0.00 H new ATOM 343 N VAL A 22 -0.549 12.278 4.568 1.00 0.00 N ATOM 344 CA VAL A 22 -0.202 13.266 3.543 1.00 0.00 C ATOM 345 C VAL A 22 1.313 13.402 3.396 1.00 0.00 C ATOM 346 O VAL A 22 2.038 13.568 4.377 1.00 0.00 O ATOM 347 CB VAL A 22 -0.802 14.628 3.907 1.00 0.00 C ATOM 348 CG1 VAL A 22 -0.284 15.701 2.943 1.00 0.00 C ATOM 349 CG2 VAL A 22 -2.327 14.558 3.812 1.00 0.00 C ATOM 0 H VAL A 22 -0.027 12.369 5.440 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.612 12.923 2.593 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.509 14.885 4.925 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.715 16.667 3.208 1.00 0.00 H new ATOM 0 HG12 VAL A 22 0.802 15.757 3.011 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -0.571 15.443 1.923 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.753 15.527 4.071 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.616 14.295 2.795 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.700 13.802 4.502 1.00 0.00 H new ATOM 359 N TYR A 23 1.772 13.345 2.152 1.00 0.00 N ATOM 360 CA TYR A 23 3.186 13.472 1.836 1.00 0.00 C ATOM 361 C TYR A 23 3.484 14.831 1.217 1.00 0.00 C ATOM 362 O TYR A 23 2.632 15.433 0.564 1.00 0.00 O ATOM 363 CB TYR A 23 3.591 12.375 0.874 1.00 0.00 C ATOM 364 CG TYR A 23 3.541 11.050 1.593 1.00 0.00 C ATOM 365 CD1 TYR A 23 2.311 10.487 1.927 1.00 0.00 C ATOM 366 CD2 TYR A 23 4.724 10.395 1.932 1.00 0.00 C ATOM 367 CE1 TYR A 23 2.265 9.266 2.602 1.00 0.00 C ATOM 368 CE2 TYR A 23 4.685 9.172 2.605 1.00 0.00 C ATOM 369 CZ TYR A 23 3.452 8.605 2.942 1.00 0.00 C ATOM 370 OH TYR A 23 3.406 7.398 3.607 1.00 0.00 O ATOM 0 H TYR A 23 1.175 13.210 1.336 1.00 0.00 H new ATOM 0 HA TYR A 23 3.757 13.382 2.760 1.00 0.00 H new ATOM 0 HB2 TYR A 23 2.922 12.362 0.014 1.00 0.00 H new ATOM 0 HB3 TYR A 23 4.596 12.560 0.494 1.00 0.00 H new ATOM 0 HD1 TYR A 23 1.395 10.994 1.664 1.00 0.00 H new ATOM 0 HD2 TYR A 23 5.675 10.836 1.673 1.00 0.00 H new ATOM 0 HE1 TYR A 23 1.312 8.830 2.863 1.00 0.00 H new ATOM 0 HE2 TYR A 23 5.603 8.666 2.864 1.00 0.00 H new ATOM 0 HH TYR A 23 3.975 6.748 3.145 1.00 0.00 H new ATOM 380 N ALA A 24 4.714 15.290 1.413 1.00 0.00 N ATOM 381 CA ALA A 24 5.166 16.570 0.857 1.00 0.00 C ATOM 382 C ALA A 24 6.263 16.308 -0.173 1.00 0.00 C ATOM 383 O ALA A 24 7.045 15.373 -0.016 1.00 0.00 O ATOM 384 CB ALA A 24 5.716 17.462 1.972 1.00 0.00 C ATOM 0 H ALA A 24 5.423 14.796 1.955 1.00 0.00 H new ATOM 0 HA ALA A 24 4.324 17.075 0.383 1.00 0.00 H new ATOM 0 HB1 ALA A 24 6.049 18.410 1.549 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.934 17.648 2.708 1.00 0.00 H new ATOM 0 HB3 ALA A 24 6.557 16.964 2.454 1.00 0.00 H new ATOM 390 N ASN A 25 6.318 17.127 -1.228 1.00 0.00 N ATOM 391 CA ASN A 25 7.329 16.958 -2.281 1.00 0.00 C ATOM 392 C ASN A 25 8.145 18.234 -2.489 1.00 0.00 C ATOM 393 O ASN A 25 7.592 19.296 -2.775 1.00 0.00 O ATOM 394 CB ASN A 25 6.637 16.600 -3.600 1.00 0.00 C ATOM 395 CG ASN A 25 5.874 15.286 -3.463 1.00 0.00 C ATOM 396 OD1 ASN A 25 4.847 15.092 -4.115 1.00 0.00 O ATOM 397 ND2 ASN A 25 6.317 14.365 -2.653 1.00 0.00 N ATOM 0 H ASN A 25 5.680 17.909 -1.377 1.00 0.00 H new ATOM 0 HA ASN A 25 8.004 16.161 -1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 25 5.951 17.398 -3.886 1.00 0.00 H new ATOM 0 HB3 ASN A 25 7.378 16.516 -4.395 1.00 0.00 H new ATOM 0 HD21 ASN A 25 5.813 13.483 -2.559 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.167 14.526 -2.114 1.00 0.00 H new ATOM 404 N GLU A 26 9.467 18.110 -2.382 1.00 0.00 N ATOM 405 CA GLU A 26 10.363 19.250 -2.600 1.00 0.00 C ATOM 406 C GLU A 26 11.505 18.830 -3.521 1.00 0.00 C ATOM 407 O GLU A 26 12.156 17.812 -3.289 1.00 0.00 O ATOM 408 CB GLU A 26 10.918 19.749 -1.265 1.00 0.00 C ATOM 409 CG GLU A 26 9.764 20.282 -0.411 1.00 0.00 C ATOM 410 CD GLU A 26 10.274 20.702 0.963 1.00 0.00 C ATOM 411 OE1 GLU A 26 11.471 20.615 1.182 1.00 0.00 O ATOM 412 OE2 GLU A 26 9.459 21.103 1.779 1.00 0.00 O1- ATOM 0 H GLU A 26 9.941 17.238 -2.147 1.00 0.00 H new ATOM 0 HA GLU A 26 9.804 20.061 -3.067 1.00 0.00 H new ATOM 0 HB2 GLU A 26 11.429 18.939 -0.744 1.00 0.00 H new ATOM 0 HB3 GLU A 26 11.655 20.534 -1.434 1.00 0.00 H new ATOM 0 HG2 GLU A 26 9.297 21.132 -0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.997 19.515 -0.303 1.00 0.00 H new ATOM 419 N ARG A 27 11.737 19.615 -4.577 1.00 0.00 N ATOM 420 CA ARG A 27 12.795 19.316 -5.539 1.00 0.00 C ATOM 421 C ARG A 27 13.591 20.567 -5.853 1.00 0.00 C ATOM 422 O ARG A 27 13.044 21.551 -6.349 1.00 0.00 O ATOM 423 CB ARG A 27 12.180 18.795 -6.843 1.00 0.00 C ATOM 424 CG ARG A 27 13.289 18.390 -7.823 1.00 0.00 C ATOM 425 CD ARG A 27 12.663 17.924 -9.138 1.00 0.00 C ATOM 426 NE ARG A 27 13.685 17.364 -10.013 1.00 0.00 N ATOM 427 CZ ARG A 27 14.545 18.147 -10.655 1.00 0.00 C ATOM 428 NH1 ARG A 27 14.476 19.443 -10.520 1.00 0.00 N ATOM 429 NH2 ARG A 27 15.460 17.621 -11.424 1.00 0.00 N1+ ATOM 0 H ARG A 27 11.206 20.461 -4.785 1.00 0.00 H new ATOM 0 HA ARG A 27 13.451 18.562 -5.103 1.00 0.00 H new ATOM 0 HB2 ARG A 27 11.537 17.940 -6.635 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.551 19.565 -7.291 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.955 19.234 -8.004 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.895 17.592 -7.394 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.895 17.176 -8.939 1.00 0.00 H new ATOM 0 HD3 ARG A 27 12.171 18.762 -9.632 1.00 0.00 H new ATOM 0 HE ARG A 27 13.741 16.353 -10.135 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.761 19.856 -9.921 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.137 20.043 -11.013 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.515 16.608 -11.532 1.00 0.00 H new ATOM 0 HH22 ARG A 27 16.120 18.223 -11.917 1.00 0.00 H new ATOM 534 N ARG A 35 18.252 17.229 -5.342 1.00 0.00 N ATOM 535 CA ARG A 35 17.915 16.938 -3.947 1.00 0.00 C ATOM 536 C ARG A 35 16.413 16.747 -3.818 1.00 0.00 C ATOM 537 O ARG A 35 15.656 17.668 -4.128 1.00 0.00 O ATOM 538 CB ARG A 35 18.336 18.111 -3.054 1.00 0.00 C ATOM 539 CG ARG A 35 18.138 17.756 -1.587 1.00 0.00 C ATOM 540 CD ARG A 35 18.428 18.986 -0.728 1.00 0.00 C ATOM 541 NE ARG A 35 17.431 20.017 -0.979 1.00 0.00 N ATOM 542 CZ ARG A 35 17.509 21.200 -0.382 1.00 0.00 C ATOM 543 NH1 ARG A 35 18.494 21.448 0.436 1.00 0.00 N ATOM 544 NH2 ARG A 35 16.603 22.109 -0.615 1.00 0.00 N1+ ATOM 0 HA ARG A 35 18.438 16.032 -3.639 1.00 0.00 H new ATOM 0 HB2 ARG A 35 19.381 18.359 -3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 35 17.750 18.995 -3.303 1.00 0.00 H new ATOM 0 HG2 ARG A 35 17.117 17.412 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 35 18.800 16.937 -1.306 1.00 0.00 H new ATOM 0 HD2 ARG A 35 18.422 18.712 0.327 1.00 0.00 H new ATOM 0 HD3 ARG A 35 19.423 19.369 -0.952 1.00 0.00 H new ATOM 0 HE ARG A 35 16.662 19.828 -1.622 1.00 0.00 H new ATOM 0 HH11 ARG A 35 19.200 20.734 0.615 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.558 22.356 0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 35 15.835 21.911 -1.256 1.00 0.00 H new ATOM 0 HH22 ARG A 35 16.663 23.018 -0.156 1.00 0.00 H new ATOM 558 N PHE A 36 15.963 15.574 -3.338 1.00 0.00 N ATOM 559 CA PHE A 36 14.519 15.364 -3.169 1.00 0.00 C ATOM 560 C PHE A 36 14.150 15.206 -1.719 1.00 0.00 C ATOM 561 O PHE A 36 14.336 14.146 -1.147 1.00 0.00 O ATOM 562 CB PHE A 36 14.110 14.083 -3.867 1.00 0.00 C ATOM 563 CG PHE A 36 14.480 14.183 -5.303 1.00 0.00 C ATOM 564 CD1 PHE A 36 13.636 14.858 -6.172 1.00 0.00 C ATOM 565 CD2 PHE A 36 15.657 13.613 -5.762 1.00 0.00 C ATOM 566 CE1 PHE A 36 13.963 14.960 -7.522 1.00 0.00 C ATOM 567 CE2 PHE A 36 15.994 13.708 -7.103 1.00 0.00 C ATOM 568 CZ PHE A 36 15.146 14.380 -7.995 1.00 0.00 C ATOM 0 H PHE A 36 16.553 14.787 -3.070 1.00 0.00 H new ATOM 0 HA PHE A 36 14.014 16.235 -3.587 1.00 0.00 H new ATOM 0 HB2 PHE A 36 14.606 13.228 -3.408 1.00 0.00 H new ATOM 0 HB3 PHE A 36 13.037 13.923 -3.764 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.725 15.305 -5.802 1.00 0.00 H new ATOM 0 HD2 PHE A 36 16.311 13.095 -5.076 1.00 0.00 H new ATOM 0 HE1 PHE A 36 13.307 15.484 -8.201 1.00 0.00 H new ATOM 0 HE2 PHE A 36 16.911 13.264 -7.461 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.404 14.450 -9.041 1.00 0.00 H new ATOM 578 N ARG A 37 13.607 16.250 -1.127 1.00 0.00 N ATOM 579 CA ARG A 37 13.207 16.179 0.281 1.00 0.00 C ATOM 580 C ARG A 37 11.703 15.969 0.406 1.00 0.00 C ATOM 581 O ARG A 37 10.913 16.874 0.138 1.00 0.00 O ATOM 582 CB ARG A 37 13.603 17.465 1.014 1.00 0.00 C ATOM 583 CG ARG A 37 15.116 17.501 1.243 1.00 0.00 C ATOM 584 CD ARG A 37 15.509 18.858 1.836 1.00 0.00 C ATOM 585 NE ARG A 37 14.852 19.061 3.126 1.00 0.00 N ATOM 586 CZ ARG A 37 15.386 18.610 4.259 1.00 0.00 C ATOM 587 NH1 ARG A 37 16.527 17.978 4.240 1.00 0.00 N ATOM 588 NH2 ARG A 37 14.770 18.808 5.393 1.00 0.00 N1+ ATOM 0 H ARG A 37 13.431 17.146 -1.581 1.00 0.00 H new ATOM 0 HA ARG A 37 13.722 15.332 0.733 1.00 0.00 H new ATOM 0 HB2 ARG A 37 13.296 18.333 0.431 1.00 0.00 H new ATOM 0 HB3 ARG A 37 13.082 17.522 1.970 1.00 0.00 H new ATOM 0 HG2 ARG A 37 15.412 16.698 1.918 1.00 0.00 H new ATOM 0 HG3 ARG A 37 15.641 17.337 0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 37 16.591 18.908 1.960 1.00 0.00 H new ATOM 0 HD3 ARG A 37 15.230 19.657 1.149 1.00 0.00 H new ATOM 0 HE ARG A 37 13.963 19.560 3.159 1.00 0.00 H new ATOM 0 HH11 ARG A 37 17.012 17.828 3.355 1.00 0.00 H new ATOM 0 HH12 ARG A 37 16.934 17.634 5.110 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.881 19.308 5.410 1.00 0.00 H new ATOM 0 HH22 ARG A 37 15.178 18.463 6.262 1.00 0.00 H new ATOM 602 N CYS A 38 11.310 14.762 0.806 1.00 0.00 N ATOM 603 CA CYS A 38 9.890 14.433 0.967 1.00 0.00 C ATOM 604 C CYS A 38 9.539 14.279 2.439 1.00 0.00 C ATOM 605 O CYS A 38 10.119 13.452 3.144 1.00 0.00 O ATOM 606 CB CYS A 38 9.558 13.137 0.230 1.00 0.00 C ATOM 607 SG CYS A 38 7.786 12.799 0.385 1.00 0.00 S ATOM 0 H CYS A 38 11.948 13.997 1.024 1.00 0.00 H new ATOM 0 HA CYS A 38 9.304 15.250 0.544 1.00 0.00 H new ATOM 0 HB2 CYS A 38 9.833 13.222 -0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 38 10.135 12.311 0.645 1.00 0.00 H new ATOM 0 HG CYS A 38 7.125 13.918 0.340 1.00 0.00 H new ATOM 613 N ASN A 39 8.577 15.073 2.897 1.00 0.00 N ATOM 614 CA ASN A 39 8.138 15.018 4.293 1.00 0.00 C ATOM 615 C ASN A 39 6.808 14.284 4.384 1.00 0.00 C ATOM 616 O ASN A 39 6.020 14.310 3.443 1.00 0.00 O ATOM 617 CB ASN A 39 7.982 16.431 4.859 1.00 0.00 C ATOM 618 CG ASN A 39 7.903 16.379 6.380 1.00 0.00 C ATOM 619 OD1 ASN A 39 7.463 15.378 6.946 1.00 0.00 O ATOM 620 ND2 ASN A 39 8.312 17.400 7.080 1.00 0.00 N ATOM 0 H ASN A 39 8.086 15.761 2.327 1.00 0.00 H new ATOM 0 HA ASN A 39 8.890 14.486 4.875 1.00 0.00 H new ATOM 0 HB2 ASN A 39 8.825 17.050 4.552 1.00 0.00 H new ATOM 0 HB3 ASN A 39 7.082 16.896 4.456 1.00 0.00 H new ATOM 0 HD21 ASN A 39 8.268 17.371 8.099 1.00 0.00 H new ATOM 0 HD22 ASN A 39 8.676 18.228 6.609 1.00 0.00 H new ATOM 627 N VAL A 40 6.559 13.629 5.516 1.00 0.00 N ATOM 628 CA VAL A 40 5.308 12.890 5.706 1.00 0.00 C ATOM 629 C VAL A 40 4.570 13.403 6.932 1.00 0.00 C ATOM 630 O VAL A 40 5.076 13.330 8.048 1.00 0.00 O ATOM 631 CB VAL A 40 5.605 11.393 5.881 1.00 0.00 C ATOM 632 CG1 VAL A 40 6.642 11.187 6.994 1.00 0.00 C ATOM 633 CG2 VAL A 40 4.315 10.647 6.244 1.00 0.00 C ATOM 0 H VAL A 40 7.198 13.593 6.310 1.00 0.00 H new ATOM 0 HA VAL A 40 4.683 13.038 4.826 1.00 0.00 H new ATOM 0 HB VAL A 40 6.002 11.002 4.944 1.00 0.00 H new ATOM 0 HG11 VAL A 40 6.845 10.122 7.110 1.00 0.00 H new ATOM 0 HG12 VAL A 40 7.564 11.706 6.733 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.254 11.586 7.931 1.00 0.00 H new ATOM 0 HG21 VAL A 40 4.531 9.586 6.367 1.00 0.00 H new ATOM 0 HG22 VAL A 40 3.914 11.046 7.176 1.00 0.00 H new ATOM 0 HG23 VAL A 40 3.582 10.778 5.448 1.00 0.00 H new ATOM 643 N THR A 41 3.357 13.901 6.714 1.00 0.00 N ATOM 644 CA THR A 41 2.533 14.414 7.815 1.00 0.00 C ATOM 645 C THR A 41 1.558 13.339 8.284 1.00 0.00 C ATOM 646 O THR A 41 0.742 12.847 7.504 1.00 0.00 O ATOM 647 CB THR A 41 1.744 15.645 7.358 1.00 0.00 C ATOM 648 OG1 THR A 41 2.643 16.671 6.963 1.00 0.00 O ATOM 649 CG2 THR A 41 0.872 16.145 8.511 1.00 0.00 C ATOM 0 H THR A 41 2.921 13.962 5.794 1.00 0.00 H new ATOM 0 HA THR A 41 3.191 14.692 8.638 1.00 0.00 H new ATOM 0 HB THR A 41 1.112 15.376 6.512 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.135 17.456 6.670 1.00 0.00 H new ATOM 0 HG21 THR A 41 0.309 17.021 8.188 1.00 0.00 H new ATOM 0 HG22 THR A 41 0.179 15.359 8.810 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.505 16.412 9.357 1.00 0.00 H new ATOM 657 N PHE A 42 1.644 12.979 9.565 1.00 0.00 N ATOM 658 CA PHE A 42 0.762 11.957 10.132 1.00 0.00 C ATOM 659 C PHE A 42 0.407 12.316 11.575 1.00 0.00 C ATOM 660 O PHE A 42 1.272 12.714 12.352 1.00 0.00 O ATOM 661 CB PHE A 42 1.468 10.585 10.091 1.00 0.00 C ATOM 662 CG PHE A 42 0.442 9.475 10.034 1.00 0.00 C ATOM 663 CD1 PHE A 42 -0.404 9.392 8.930 1.00 0.00 C ATOM 664 CD2 PHE A 42 0.330 8.539 11.070 1.00 0.00 C ATOM 665 CE1 PHE A 42 -1.362 8.382 8.846 1.00 0.00 C ATOM 666 CE2 PHE A 42 -0.630 7.519 10.987 1.00 0.00 C ATOM 667 CZ PHE A 42 -1.475 7.442 9.875 1.00 0.00 C ATOM 0 H PHE A 42 2.311 13.377 10.227 1.00 0.00 H new ATOM 0 HA PHE A 42 -0.155 11.908 9.545 1.00 0.00 H new ATOM 0 HB2 PHE A 42 2.123 10.530 9.222 1.00 0.00 H new ATOM 0 HB3 PHE A 42 2.097 10.464 10.973 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -0.317 10.116 8.133 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.980 8.602 11.930 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -2.015 8.326 7.988 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -0.716 6.793 11.782 1.00 0.00 H new ATOM 0 HZ PHE A 42 -2.214 6.657 9.811 1.00 0.00 H new ATOM 677 N CYS A 43 -0.867 12.169 11.932 1.00 0.00 N ATOM 678 CA CYS A 43 -1.305 12.481 13.291 1.00 0.00 C ATOM 679 C CYS A 43 -0.722 13.819 13.745 1.00 0.00 C ATOM 680 O CYS A 43 -0.262 13.954 14.878 1.00 0.00 O ATOM 681 CB CYS A 43 -0.851 11.374 14.247 1.00 0.00 C ATOM 682 SG CYS A 43 -1.503 11.695 15.903 1.00 0.00 S ATOM 0 H CYS A 43 -1.605 11.841 11.309 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.393 12.549 13.301 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -1.200 10.405 13.889 1.00 0.00 H new ATOM 0 HB3 CYS A 43 0.238 11.329 14.276 1.00 0.00 H new ATOM 0 HG CYS A 43 -1.131 12.878 16.294 1.00 0.00 H new ATOM 688 N GLY A 44 -0.781 14.809 12.858 1.00 0.00 N ATOM 689 CA GLY A 44 -0.285 16.145 13.174 1.00 0.00 C ATOM 690 C GLY A 44 1.214 16.143 13.462 1.00 0.00 C ATOM 691 O GLY A 44 1.702 16.961 14.241 1.00 0.00 O ATOM 0 H GLY A 44 -1.166 14.712 11.918 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.494 16.816 12.341 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.820 16.536 14.039 1.00 0.00 H new ATOM 695 N GLN A 45 1.946 15.231 12.825 1.00 0.00 N ATOM 696 CA GLN A 45 3.396 15.142 13.024 1.00 0.00 C ATOM 697 C GLN A 45 4.104 14.973 11.686 1.00 0.00 C ATOM 698 O GLN A 45 3.723 14.128 10.876 1.00 0.00 O ATOM 699 CB GLN A 45 3.722 13.957 13.923 1.00 0.00 C ATOM 700 CG GLN A 45 3.097 14.179 15.301 1.00 0.00 C ATOM 701 CD GLN A 45 3.411 12.998 16.210 1.00 0.00 C ATOM 702 OE1 GLN A 45 4.563 12.573 16.303 1.00 0.00 O ATOM 703 NE2 GLN A 45 2.448 12.435 16.887 1.00 0.00 N ATOM 0 H GLN A 45 1.565 14.547 12.171 1.00 0.00 H new ATOM 0 HA GLN A 45 3.740 16.063 13.495 1.00 0.00 H new ATOM 0 HB2 GLN A 45 3.340 13.036 13.482 1.00 0.00 H new ATOM 0 HB3 GLN A 45 4.802 13.842 14.015 1.00 0.00 H new ATOM 0 HG2 GLN A 45 3.482 15.099 15.740 1.00 0.00 H new ATOM 0 HG3 GLN A 45 2.018 14.298 15.205 1.00 0.00 H new ATOM 0 HE21 GLN A 45 1.495 12.789 16.808 1.00 0.00 H new ATOM 0 HE22 GLN A 45 2.649 11.641 17.495 1.00 0.00 H new ATOM 712 N THR A 46 5.140 15.784 11.453 1.00 0.00 N ATOM 713 CA THR A 46 5.892 15.716 10.199 1.00 0.00 C ATOM 714 C THR A 46 7.278 15.124 10.422 1.00 0.00 C ATOM 715 O THR A 46 8.161 15.770 10.986 1.00 0.00 O ATOM 716 CB THR A 46 6.035 17.118 9.604 1.00 0.00 C ATOM 717 OG1 THR A 46 6.834 17.916 10.466 1.00 0.00 O ATOM 718 CG2 THR A 46 4.653 17.754 9.449 1.00 0.00 C ATOM 0 H THR A 46 5.474 16.489 12.110 1.00 0.00 H new ATOM 0 HA THR A 46 5.344 15.073 9.511 1.00 0.00 H new ATOM 0 HB THR A 46 6.511 17.051 8.626 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.646 17.424 10.708 1.00 0.00 H new ATOM 0 HG21 THR A 46 4.758 18.753 9.025 1.00 0.00 H new ATOM 0 HG22 THR A 46 4.042 17.141 8.786 1.00 0.00 H new ATOM 0 HG23 THR A 46 4.173 17.823 10.425 1.00 0.00 H new ATOM 726 N PHE A 47 7.463 13.886 9.965 1.00 0.00 N ATOM 727 CA PHE A 47 8.748 13.203 10.106 1.00 0.00 C ATOM 728 C PHE A 47 9.602 13.432 8.865 1.00 0.00 C ATOM 729 O PHE A 47 9.091 13.442 7.741 1.00 0.00 O ATOM 730 CB PHE A 47 8.525 11.703 10.311 1.00 0.00 C ATOM 731 CG PHE A 47 8.033 11.453 11.717 1.00 0.00 C ATOM 732 CD1 PHE A 47 6.699 11.713 12.037 1.00 0.00 C ATOM 733 CD2 PHE A 47 8.905 10.953 12.693 1.00 0.00 C ATOM 734 CE1 PHE A 47 6.231 11.475 13.335 1.00 0.00 C ATOM 735 CE2 PHE A 47 8.439 10.719 13.993 1.00 0.00 C ATOM 736 CZ PHE A 47 7.101 10.979 14.314 1.00 0.00 C ATOM 0 H PHE A 47 6.742 13.337 9.496 1.00 0.00 H new ATOM 0 HA PHE A 47 9.267 13.609 10.975 1.00 0.00 H new ATOM 0 HB2 PHE A 47 7.798 11.331 9.589 1.00 0.00 H new ATOM 0 HB3 PHE A 47 9.454 11.160 10.138 1.00 0.00 H new ATOM 0 HD1 PHE A 47 6.028 12.098 11.283 1.00 0.00 H new ATOM 0 HD2 PHE A 47 9.936 10.748 12.443 1.00 0.00 H new ATOM 0 HE1 PHE A 47 5.198 11.674 13.581 1.00 0.00 H new ATOM 0 HE2 PHE A 47 9.111 10.338 14.748 1.00 0.00 H new ATOM 0 HZ PHE A 47 6.740 10.797 15.316 1.00 0.00 H new ATOM 746 N GLN A 48 10.904 13.612 9.076 1.00 0.00 N ATOM 747 CA GLN A 48 11.833 13.840 7.971 1.00 0.00 C ATOM 748 C GLN A 48 13.233 13.348 8.331 1.00 0.00 C ATOM 749 O GLN A 48 13.641 13.400 9.492 1.00 0.00 O ATOM 750 CB GLN A 48 11.885 15.333 7.641 1.00 0.00 C ATOM 751 CG GLN A 48 12.388 16.113 8.859 1.00 0.00 C ATOM 752 CD GLN A 48 12.322 17.611 8.582 1.00 0.00 C ATOM 753 OE1 GLN A 48 11.491 18.060 7.791 1.00 0.00 O ATOM 754 NE2 GLN A 48 13.150 18.418 9.190 1.00 0.00 N ATOM 0 H GLN A 48 11.339 13.605 9.999 1.00 0.00 H new ATOM 0 HA GLN A 48 11.480 13.283 7.103 1.00 0.00 H new ATOM 0 HB2 GLN A 48 12.544 15.504 6.790 1.00 0.00 H new ATOM 0 HB3 GLN A 48 10.895 15.687 7.354 1.00 0.00 H new ATOM 0 HG2 GLN A 48 11.783 15.869 9.732 1.00 0.00 H new ATOM 0 HG3 GLN A 48 13.413 15.822 9.090 1.00 0.00 H new ATOM 0 HE21 GLN A 48 13.837 18.045 9.845 1.00 0.00 H new ATOM 0 HE22 GLN A 48 13.109 19.421 9.010 1.00 0.00 H new ATOM 763 N SER A 49 13.966 12.875 7.326 1.00 0.00 N ATOM 764 CA SER A 49 15.326 12.381 7.537 1.00 0.00 C ATOM 765 C SER A 49 16.335 13.526 7.476 1.00 0.00 C ATOM 766 O SER A 49 16.013 14.625 7.025 1.00 0.00 O ATOM 767 CB SER A 49 15.669 11.339 6.470 1.00 0.00 C ATOM 768 OG SER A 49 16.111 12.002 5.295 1.00 0.00 O ATOM 0 H SER A 49 13.643 12.823 6.360 1.00 0.00 H new ATOM 0 HA SER A 49 15.377 11.925 8.526 1.00 0.00 H new ATOM 0 HB2 SER A 49 16.445 10.667 6.837 1.00 0.00 H new ATOM 0 HB3 SER A 49 14.795 10.726 6.249 1.00 0.00 H new ATOM 0 HG SER A 49 16.934 11.580 4.972 1.00 0.00 H new ATOM 774 N SER A 50 17.560 13.260 7.931 1.00 0.00 N ATOM 775 CA SER A 50 18.618 14.272 7.922 1.00 0.00 C ATOM 776 C SER A 50 19.440 14.178 6.642 1.00 0.00 C ATOM 777 O SER A 50 20.301 15.020 6.387 1.00 0.00 O ATOM 778 CB SER A 50 19.532 14.075 9.128 1.00 0.00 C ATOM 779 OG SER A 50 20.260 12.864 8.973 1.00 0.00 O ATOM 0 H SER A 50 17.844 12.356 8.309 1.00 0.00 H new ATOM 0 HA SER A 50 18.154 15.257 7.970 1.00 0.00 H new ATOM 0 HB2 SER A 50 20.219 14.916 9.220 1.00 0.00 H new ATOM 0 HB3 SER A 50 18.942 14.044 10.044 1.00 0.00 H new ATOM 0 HG SER A 50 20.849 12.735 9.745 1.00 0.00 H new ATOM 785 N GLU A 51 19.178 13.144 5.836 1.00 0.00 N ATOM 786 CA GLU A 51 19.911 12.947 4.578 1.00 0.00 C ATOM 787 C GLU A 51 18.953 12.898 3.392 1.00 0.00 C ATOM 788 O GLU A 51 17.968 12.161 3.403 1.00 0.00 O ATOM 789 CB GLU A 51 20.704 11.642 4.632 1.00 0.00 C ATOM 790 CG GLU A 51 21.830 11.777 5.653 1.00 0.00 C ATOM 791 CD GLU A 51 22.583 10.457 5.775 1.00 0.00 C ATOM 792 OE1 GLU A 51 22.246 9.535 5.051 1.00 0.00 O ATOM 793 OE2 GLU A 51 23.487 10.386 6.592 1.00 0.00 O1- ATOM 0 H GLU A 51 18.470 12.435 6.028 1.00 0.00 H new ATOM 0 HA GLU A 51 20.592 13.789 4.450 1.00 0.00 H new ATOM 0 HB2 GLU A 51 20.048 10.815 4.905 1.00 0.00 H new ATOM 0 HB3 GLU A 51 21.115 11.412 3.649 1.00 0.00 H new ATOM 0 HG2 GLU A 51 22.514 12.569 5.349 1.00 0.00 H new ATOM 0 HG3 GLU A 51 21.421 12.063 6.622 1.00 0.00 H new ATOM 800 N PHE A 52 19.253 13.692 2.373 1.00 0.00 N ATOM 801 CA PHE A 52 18.412 13.740 1.177 1.00 0.00 C ATOM 802 C PHE A 52 18.707 12.551 0.282 1.00 0.00 C ATOM 803 O PHE A 52 19.831 12.049 0.222 1.00 0.00 O ATOM 804 CB PHE A 52 18.647 15.039 0.378 1.00 0.00 C ATOM 805 CG PHE A 52 19.547 15.933 1.164 1.00 0.00 C ATOM 806 CD1 PHE A 52 20.919 15.774 1.048 1.00 0.00 C ATOM 807 CD2 PHE A 52 19.011 16.889 2.010 1.00 0.00 C ATOM 808 CE1 PHE A 52 21.783 16.588 1.792 1.00 0.00 C ATOM 809 CE2 PHE A 52 19.864 17.715 2.760 1.00 0.00 C ATOM 810 CZ PHE A 52 21.255 17.562 2.651 1.00 0.00 C ATOM 0 H PHE A 52 20.065 14.309 2.347 1.00 0.00 H new ATOM 0 HA PHE A 52 17.373 13.711 1.504 1.00 0.00 H new ATOM 0 HB2 PHE A 52 19.094 14.811 -0.590 1.00 0.00 H new ATOM 0 HB3 PHE A 52 17.698 15.538 0.181 1.00 0.00 H new ATOM 0 HD1 PHE A 52 21.322 15.023 0.384 1.00 0.00 H new ATOM 0 HD2 PHE A 52 17.940 16.999 2.093 1.00 0.00 H new ATOM 0 HE1 PHE A 52 22.852 16.466 1.704 1.00 0.00 H new ATOM 0 HE2 PHE A 52 19.451 18.465 3.418 1.00 0.00 H new ATOM 0 HZ PHE A 52 21.916 18.192 3.227 1.00 0.00 H new ATOM 820 N PHE A 53 17.678 12.123 -0.413 1.00 0.00 N ATOM 821 CA PHE A 53 17.776 10.987 -1.335 1.00 0.00 C ATOM 822 C PHE A 53 18.008 11.470 -2.776 1.00 0.00 C ATOM 823 O PHE A 53 17.546 12.553 -3.152 1.00 0.00 O ATOM 824 CB PHE A 53 16.475 10.171 -1.276 1.00 0.00 C ATOM 825 CG PHE A 53 15.864 10.325 0.095 1.00 0.00 C ATOM 826 CD1 PHE A 53 15.090 11.451 0.390 1.00 0.00 C ATOM 827 CD2 PHE A 53 16.077 9.356 1.069 1.00 0.00 C ATOM 828 CE1 PHE A 53 14.529 11.611 1.659 1.00 0.00 C ATOM 829 CE2 PHE A 53 15.519 9.517 2.337 1.00 0.00 C ATOM 830 CZ PHE A 53 14.745 10.642 2.635 1.00 0.00 C ATOM 0 H PHE A 53 16.749 12.542 -0.364 1.00 0.00 H new ATOM 0 HA PHE A 53 18.622 10.368 -1.035 1.00 0.00 H new ATOM 0 HB2 PHE A 53 15.778 10.516 -2.040 1.00 0.00 H new ATOM 0 HB3 PHE A 53 16.679 9.120 -1.482 1.00 0.00 H new ATOM 0 HD1 PHE A 53 14.925 12.202 -0.368 1.00 0.00 H new ATOM 0 HD2 PHE A 53 16.672 8.483 0.845 1.00 0.00 H new ATOM 0 HE1 PHE A 53 13.931 12.482 1.882 1.00 0.00 H new ATOM 0 HE2 PHE A 53 15.686 8.766 3.095 1.00 0.00 H new ATOM 0 HZ PHE A 53 14.316 10.759 3.619 1.00 0.00 H new ATOM 840 N PRO A 54 18.686 10.688 -3.598 1.00 0.00 N ATOM 841 CA PRO A 54 18.936 11.051 -5.023 1.00 0.00 C ATOM 842 C PRO A 54 17.707 10.823 -5.918 1.00 0.00 C ATOM 843 O PRO A 54 17.739 11.135 -7.107 1.00 0.00 O ATOM 844 CB PRO A 54 20.100 10.137 -5.433 1.00 0.00 C ATOM 845 CG PRO A 54 19.973 8.925 -4.564 1.00 0.00 C ATOM 846 CD PRO A 54 19.298 9.381 -3.262 1.00 0.00 C ATOM 0 HA PRO A 54 19.161 12.111 -5.137 1.00 0.00 H new ATOM 0 HB2 PRO A 54 20.040 9.872 -6.489 1.00 0.00 H new ATOM 0 HB3 PRO A 54 21.060 10.631 -5.282 1.00 0.00 H new ATOM 0 HG2 PRO A 54 19.380 8.156 -5.058 1.00 0.00 H new ATOM 0 HG3 PRO A 54 20.952 8.491 -4.360 1.00 0.00 H new ATOM 0 HD2 PRO A 54 18.546 8.664 -2.933 1.00 0.00 H new ATOM 0 HD3 PRO A 54 20.022 9.478 -2.453 1.00 0.00 H new ATOM 854 N THR A 55 16.636 10.260 -5.347 1.00 0.00 N ATOM 855 CA THR A 55 15.405 9.985 -6.114 1.00 0.00 C ATOM 856 C THR A 55 14.165 10.421 -5.329 1.00 0.00 C ATOM 857 O THR A 55 14.177 10.464 -4.100 1.00 0.00 O ATOM 858 CB THR A 55 15.327 8.480 -6.441 1.00 0.00 C ATOM 859 OG1 THR A 55 15.910 7.748 -5.375 1.00 0.00 O ATOM 860 CG2 THR A 55 16.084 8.173 -7.737 1.00 0.00 C ATOM 0 H THR A 55 16.591 9.986 -4.365 1.00 0.00 H new ATOM 0 HA THR A 55 15.435 10.556 -7.042 1.00 0.00 H new ATOM 0 HB THR A 55 14.282 8.196 -6.570 1.00 0.00 H new ATOM 0 HG1 THR A 55 16.666 7.224 -5.713 1.00 0.00 H new ATOM 0 HG21 THR A 55 16.019 7.107 -7.953 1.00 0.00 H new ATOM 0 HG22 THR A 55 15.643 8.737 -8.559 1.00 0.00 H new ATOM 0 HG23 THR A 55 17.130 8.457 -7.623 1.00 0.00 H new ATOM 868 N LEU A 56 13.103 10.764 -6.061 1.00 0.00 N ATOM 869 CA LEU A 56 11.866 11.225 -5.433 1.00 0.00 C ATOM 870 C LEU A 56 11.203 10.119 -4.604 1.00 0.00 C ATOM 871 O LEU A 56 11.015 10.272 -3.395 1.00 0.00 O ATOM 872 CB LEU A 56 10.905 11.735 -6.524 1.00 0.00 C ATOM 873 CG LEU A 56 10.292 13.077 -6.109 1.00 0.00 C ATOM 874 CD1 LEU A 56 9.420 13.579 -7.241 1.00 0.00 C ATOM 875 CD2 LEU A 56 9.444 12.897 -4.842 1.00 0.00 C ATOM 0 H LEU A 56 13.075 10.731 -7.080 1.00 0.00 H new ATOM 0 HA LEU A 56 12.108 12.037 -4.747 1.00 0.00 H new ATOM 0 HB2 LEU A 56 11.441 11.848 -7.466 1.00 0.00 H new ATOM 0 HB3 LEU A 56 10.115 11.003 -6.693 1.00 0.00 H new ATOM 0 HG LEU A 56 11.084 13.796 -5.899 1.00 0.00 H new ATOM 0 HD11 LEU A 56 8.976 14.534 -6.962 1.00 0.00 H new ATOM 0 HD12 LEU A 56 10.026 13.709 -8.137 1.00 0.00 H new ATOM 0 HD13 LEU A 56 8.629 12.855 -7.440 1.00 0.00 H new ATOM 0 HD21 LEU A 56 9.012 13.855 -4.554 1.00 0.00 H new ATOM 0 HD22 LEU A 56 8.644 12.183 -5.038 1.00 0.00 H new ATOM 0 HD23 LEU A 56 10.073 12.525 -4.033 1.00 0.00 H new ATOM 887 N LYS A 57 10.798 9.022 -5.254 1.00 0.00 N ATOM 888 CA LYS A 57 10.109 7.938 -4.557 1.00 0.00 C ATOM 889 C LYS A 57 10.945 7.425 -3.396 1.00 0.00 C ATOM 890 O LYS A 57 10.409 7.058 -2.350 1.00 0.00 O ATOM 891 CB LYS A 57 9.847 6.792 -5.536 1.00 0.00 C ATOM 892 CG LYS A 57 8.839 7.235 -6.599 1.00 0.00 C ATOM 893 CD LYS A 57 8.609 6.088 -7.586 1.00 0.00 C ATOM 894 CE LYS A 57 7.539 6.480 -8.608 1.00 0.00 C ATOM 895 NZ LYS A 57 8.019 7.642 -9.411 1.00 0.00 N1+ ATOM 0 H LYS A 57 10.935 8.865 -6.252 1.00 0.00 H new ATOM 0 HA LYS A 57 9.166 8.320 -4.166 1.00 0.00 H new ATOM 0 HB2 LYS A 57 10.780 6.488 -6.011 1.00 0.00 H new ATOM 0 HB3 LYS A 57 9.465 5.924 -4.999 1.00 0.00 H new ATOM 0 HG2 LYS A 57 7.898 7.519 -6.128 1.00 0.00 H new ATOM 0 HG3 LYS A 57 9.211 8.114 -7.125 1.00 0.00 H new ATOM 0 HD2 LYS A 57 9.540 5.846 -8.098 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.299 5.192 -7.048 1.00 0.00 H new ATOM 0 HE2 LYS A 57 7.321 5.637 -9.263 1.00 0.00 H new ATOM 0 HE3 LYS A 57 6.610 6.736 -8.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 7.423 7.749 -10.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.964 8.507 -8.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 9.005 7.481 -9.700 1.00 0.00 H new ATOM 909 N SER A 58 12.253 7.403 -3.585 1.00 0.00 N ATOM 910 CA SER A 58 13.146 6.932 -2.538 1.00 0.00 C ATOM 911 C SER A 58 12.887 7.712 -1.256 1.00 0.00 C ATOM 912 O SER A 58 12.961 7.166 -0.155 1.00 0.00 O ATOM 913 CB SER A 58 14.599 7.114 -2.972 1.00 0.00 C ATOM 914 OG SER A 58 14.907 6.166 -3.984 1.00 0.00 O ATOM 0 H SER A 58 12.717 7.702 -4.443 1.00 0.00 H new ATOM 0 HA SER A 58 12.961 5.873 -2.358 1.00 0.00 H new ATOM 0 HB2 SER A 58 14.755 8.126 -3.345 1.00 0.00 H new ATOM 0 HB3 SER A 58 15.265 6.983 -2.119 1.00 0.00 H new ATOM 0 HG SER A 58 15.361 6.616 -4.727 1.00 0.00 H new ATOM 920 N ALA A 59 12.580 8.997 -1.414 1.00 0.00 N ATOM 921 CA ALA A 59 12.304 9.863 -0.271 1.00 0.00 C ATOM 922 C ALA A 59 10.986 9.487 0.411 1.00 0.00 C ATOM 923 O ALA A 59 10.905 9.441 1.636 1.00 0.00 O ATOM 924 CB ALA A 59 12.243 11.319 -0.740 1.00 0.00 C ATOM 0 H ALA A 59 12.516 9.461 -2.320 1.00 0.00 H new ATOM 0 HA ALA A 59 13.107 9.736 0.455 1.00 0.00 H new ATOM 0 HB1 ALA A 59 12.037 11.967 0.112 1.00 0.00 H new ATOM 0 HB2 ALA A 59 13.198 11.598 -1.186 1.00 0.00 H new ATOM 0 HB3 ALA A 59 11.451 11.430 -1.480 1.00 0.00 H new ATOM 930 N GLU A 60 9.958 9.221 -0.393 1.00 0.00 N ATOM 931 CA GLU A 60 8.648 8.855 0.151 1.00 0.00 C ATOM 932 C GLU A 60 8.748 7.565 0.961 1.00 0.00 C ATOM 933 O GLU A 60 8.149 7.444 2.032 1.00 0.00 O ATOM 934 CB GLU A 60 7.654 8.658 -0.993 1.00 0.00 C ATOM 935 CG GLU A 60 7.365 10.006 -1.657 1.00 0.00 C ATOM 936 CD GLU A 60 6.458 9.804 -2.866 1.00 0.00 C ATOM 937 OE1 GLU A 60 6.082 8.672 -3.116 1.00 0.00 O ATOM 938 OE2 GLU A 60 6.153 10.785 -3.523 1.00 0.00 O1- ATOM 0 H GLU A 60 10.003 9.251 -1.412 1.00 0.00 H new ATOM 0 HA GLU A 60 8.305 9.658 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.060 7.960 -1.725 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.730 8.222 -0.614 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.890 10.679 -0.943 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.298 10.477 -1.966 1.00 0.00 H new ATOM 945 N HIS A 61 9.501 6.605 0.440 1.00 0.00 N ATOM 946 CA HIS A 61 9.670 5.324 1.117 1.00 0.00 C ATOM 947 C HIS A 61 10.354 5.512 2.467 1.00 0.00 C ATOM 948 O HIS A 61 9.894 4.994 3.484 1.00 0.00 O ATOM 949 CB HIS A 61 10.516 4.394 0.244 1.00 0.00 C ATOM 950 CG HIS A 61 9.794 4.131 -1.047 1.00 0.00 C ATOM 951 ND1 HIS A 61 10.453 4.076 -2.266 1.00 0.00 N ATOM 952 CD2 HIS A 61 8.469 3.920 -1.330 1.00 0.00 C ATOM 953 CE1 HIS A 61 9.531 3.844 -3.216 1.00 0.00 C ATOM 954 NE2 HIS A 61 8.304 3.741 -2.700 1.00 0.00 N ATOM 0 H HIS A 61 10.002 6.687 -0.444 1.00 0.00 H new ATOM 0 HA HIS A 61 8.686 4.886 1.283 1.00 0.00 H new ATOM 0 HB2 HIS A 61 11.487 4.847 0.045 1.00 0.00 H new ATOM 0 HB3 HIS A 61 10.703 3.456 0.767 1.00 0.00 H new ATOM 0 HD2 HIS A 61 7.674 3.896 -0.600 1.00 0.00 H new ATOM 0 HE1 HIS A 61 9.755 3.752 -4.268 1.00 0.00 H new ATOM 0 HE2 HIS A 61 7.433 3.568 -3.202 1.00 0.00 H new ATOM 962 N ALA A 62 11.455 6.258 2.467 1.00 0.00 N ATOM 963 CA ALA A 62 12.201 6.513 3.694 1.00 0.00 C ATOM 964 C ALA A 62 11.378 7.352 4.664 1.00 0.00 C ATOM 965 O ALA A 62 11.459 7.175 5.880 1.00 0.00 O ATOM 966 CB ALA A 62 13.514 7.232 3.372 1.00 0.00 C ATOM 0 H ALA A 62 11.849 6.695 1.634 1.00 0.00 H new ATOM 0 HA ALA A 62 12.421 5.555 4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 62 14.063 7.418 4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 62 14.117 6.610 2.710 1.00 0.00 H new ATOM 0 HB3 ALA A 62 13.298 8.181 2.881 1.00 0.00 H new ATOM 972 N ALA A 63 10.592 8.274 4.118 1.00 0.00 N ATOM 973 CA ALA A 63 9.767 9.144 4.947 1.00 0.00 C ATOM 974 C ALA A 63 8.817 8.317 5.808 1.00 0.00 C ATOM 975 O ALA A 63 8.716 8.527 7.016 1.00 0.00 O ATOM 976 CB ALA A 63 8.956 10.090 4.057 1.00 0.00 C ATOM 0 H ALA A 63 10.509 8.437 3.115 1.00 0.00 H new ATOM 0 HA ALA A 63 10.420 9.724 5.599 1.00 0.00 H new ATOM 0 HB1 ALA A 63 8.341 10.738 4.681 1.00 0.00 H new ATOM 0 HB2 ALA A 63 9.635 10.699 3.460 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.314 9.507 3.396 1.00 0.00 H new ATOM 982 N ALA A 64 8.125 7.375 5.180 1.00 0.00 N ATOM 983 CA ALA A 64 7.189 6.523 5.903 1.00 0.00 C ATOM 984 C ALA A 64 7.927 5.607 6.885 1.00 0.00 C ATOM 985 O ALA A 64 7.403 5.286 7.946 1.00 0.00 O ATOM 986 CB ALA A 64 6.351 5.700 4.921 1.00 0.00 C ATOM 0 H ALA A 64 8.193 7.182 4.181 1.00 0.00 H new ATOM 0 HA ALA A 64 6.520 7.162 6.479 1.00 0.00 H new ATOM 0 HB1 ALA A 64 5.657 5.069 5.475 1.00 0.00 H new ATOM 0 HB2 ALA A 64 5.791 6.371 4.270 1.00 0.00 H new ATOM 0 HB3 ALA A 64 7.008 5.074 4.318 1.00 0.00 H new ATOM 992 N LYS A 65 9.137 5.183 6.521 1.00 0.00 N ATOM 993 CA LYS A 65 9.924 4.295 7.376 1.00 0.00 C ATOM 994 C LYS A 65 10.096 4.888 8.774 1.00 0.00 C ATOM 995 O LYS A 65 9.900 4.201 9.775 1.00 0.00 O ATOM 996 CB LYS A 65 11.300 4.072 6.744 1.00 0.00 C ATOM 997 CG LYS A 65 12.090 3.049 7.561 1.00 0.00 C ATOM 998 CD LYS A 65 13.444 2.807 6.892 1.00 0.00 C ATOM 999 CE LYS A 65 14.234 1.782 7.703 1.00 0.00 C ATOM 1000 NZ LYS A 65 13.514 0.476 7.684 1.00 0.00 N1+ ATOM 0 H LYS A 65 9.592 5.438 5.644 1.00 0.00 H new ATOM 0 HA LYS A 65 9.395 3.346 7.468 1.00 0.00 H new ATOM 0 HB2 LYS A 65 11.186 3.721 5.718 1.00 0.00 H new ATOM 0 HB3 LYS A 65 11.846 5.014 6.699 1.00 0.00 H new ATOM 0 HG2 LYS A 65 12.234 3.412 8.579 1.00 0.00 H new ATOM 0 HG3 LYS A 65 11.534 2.114 7.631 1.00 0.00 H new ATOM 0 HD2 LYS A 65 13.300 2.448 5.873 1.00 0.00 H new ATOM 0 HD3 LYS A 65 14.001 3.741 6.825 1.00 0.00 H new ATOM 0 HE2 LYS A 65 15.234 1.665 7.286 1.00 0.00 H new ATOM 0 HE3 LYS A 65 14.355 2.129 8.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 65 14.176 -0.289 7.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 65 12.740 0.496 8.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 65 13.124 0.309 6.735 1.00 0.00 H new ATOM 1014 N ILE A 66 10.457 6.163 8.845 1.00 0.00 N ATOM 1015 CA ILE A 66 10.630 6.818 10.130 1.00 0.00 C ATOM 1016 C ILE A 66 9.273 7.101 10.779 1.00 0.00 C ATOM 1017 O ILE A 66 9.140 7.074 12.003 1.00 0.00 O ATOM 1018 CB ILE A 66 11.431 8.110 9.946 1.00 0.00 C ATOM 1019 CG1 ILE A 66 10.797 8.967 8.846 1.00 0.00 C ATOM 1020 CG2 ILE A 66 12.871 7.768 9.555 1.00 0.00 C ATOM 1021 CD1 ILE A 66 11.516 10.318 8.761 1.00 0.00 C ATOM 0 H ILE A 66 10.634 6.757 8.035 1.00 0.00 H new ATOM 0 HA ILE A 66 11.183 6.156 10.796 1.00 0.00 H new ATOM 0 HB ILE A 66 11.427 8.667 10.883 1.00 0.00 H new ATOM 0 HG12 ILE A 66 10.860 8.450 7.888 1.00 0.00 H new ATOM 0 HG13 ILE A 66 9.739 9.121 9.057 1.00 0.00 H new ATOM 0 HG21 ILE A 66 13.441 8.688 9.424 1.00 0.00 H new ATOM 0 HG22 ILE A 66 13.328 7.167 10.341 1.00 0.00 H new ATOM 0 HG23 ILE A 66 12.871 7.206 8.621 1.00 0.00 H new ATOM 0 HD11 ILE A 66 11.061 10.924 7.977 1.00 0.00 H new ATOM 0 HD12 ILE A 66 11.430 10.837 9.716 1.00 0.00 H new ATOM 0 HD13 ILE A 66 12.569 10.156 8.529 1.00 0.00 H new ATOM 1033 N ALA A 67 8.273 7.379 9.947 1.00 0.00 N ATOM 1034 CA ALA A 67 6.926 7.676 10.442 1.00 0.00 C ATOM 1035 C ALA A 67 6.274 6.451 11.088 1.00 0.00 C ATOM 1036 O ALA A 67 5.757 6.525 12.199 1.00 0.00 O ATOM 1037 CB ALA A 67 6.047 8.163 9.285 1.00 0.00 C ATOM 0 H ALA A 67 8.366 7.406 8.932 1.00 0.00 H new ATOM 0 HA ALA A 67 7.017 8.452 11.202 1.00 0.00 H new ATOM 0 HB1 ALA A 67 5.046 8.383 9.656 1.00 0.00 H new ATOM 0 HB2 ALA A 67 6.480 9.065 8.854 1.00 0.00 H new ATOM 0 HB3 ALA A 67 5.988 7.388 8.521 1.00 0.00 H new ATOM 1043 N VAL A 68 6.295 5.329 10.380 1.00 0.00 N ATOM 1044 CA VAL A 68 5.691 4.103 10.893 1.00 0.00 C ATOM 1045 C VAL A 68 6.440 3.614 12.127 1.00 0.00 C ATOM 1046 O VAL A 68 5.851 2.996 13.017 1.00 0.00 O ATOM 1047 CB VAL A 68 5.693 3.019 9.811 1.00 0.00 C ATOM 1048 CG1 VAL A 68 7.129 2.589 9.516 1.00 0.00 C ATOM 1049 CG2 VAL A 68 4.886 1.810 10.292 1.00 0.00 C ATOM 0 H VAL A 68 6.719 5.241 9.457 1.00 0.00 H new ATOM 0 HA VAL A 68 4.660 4.318 11.175 1.00 0.00 H new ATOM 0 HB VAL A 68 5.241 3.418 8.903 1.00 0.00 H new ATOM 0 HG11 VAL A 68 7.127 1.818 8.746 1.00 0.00 H new ATOM 0 HG12 VAL A 68 7.702 3.448 9.167 1.00 0.00 H new ATOM 0 HG13 VAL A 68 7.584 2.194 10.424 1.00 0.00 H new ATOM 0 HG21 VAL A 68 4.889 1.040 9.520 1.00 0.00 H new ATOM 0 HG22 VAL A 68 5.334 1.413 11.203 1.00 0.00 H new ATOM 0 HG23 VAL A 68 3.860 2.115 10.496 1.00 0.00 H new ATOM 1059 N ALA A 69 7.736 3.901 12.182 1.00 0.00 N ATOM 1060 CA ALA A 69 8.557 3.499 13.315 1.00 0.00 C ATOM 1061 C ALA A 69 8.186 4.287 14.571 1.00 0.00 C ATOM 1062 O ALA A 69 8.254 3.765 15.684 1.00 0.00 O ATOM 1063 CB ALA A 69 10.037 3.715 12.989 1.00 0.00 C ATOM 0 H ALA A 69 8.239 4.410 11.455 1.00 0.00 H new ATOM 0 HA ALA A 69 8.375 2.442 13.507 1.00 0.00 H new ATOM 0 HB1 ALA A 69 10.645 3.412 13.841 1.00 0.00 H new ATOM 0 HB2 ALA A 69 10.309 3.118 12.119 1.00 0.00 H new ATOM 0 HB3 ALA A 69 10.212 4.769 12.775 1.00 0.00 H new ATOM 1069 N SER A 70 7.798 5.547 14.388 1.00 0.00 N ATOM 1070 CA SER A 70 7.426 6.393 15.521 1.00 0.00 C ATOM 1071 C SER A 70 6.146 5.882 16.174 1.00 0.00 C ATOM 1072 O SER A 70 6.015 5.881 17.398 1.00 0.00 O ATOM 1073 CB SER A 70 7.224 7.835 15.061 1.00 0.00 C ATOM 1074 OG SER A 70 6.207 7.876 14.071 1.00 0.00 O ATOM 0 H SER A 70 7.733 6.001 13.477 1.00 0.00 H new ATOM 0 HA SER A 70 8.234 6.358 16.251 1.00 0.00 H new ATOM 0 HB2 SER A 70 6.948 8.463 15.908 1.00 0.00 H new ATOM 0 HB3 SER A 70 8.155 8.234 14.658 1.00 0.00 H new ATOM 0 HG SER A 70 6.555 7.515 13.229 1.00 0.00 H new