USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 304 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 31 ASN : amide:sc= 1.1 K(o=1.8,f=-0.87) USER MOD Set 1.2: A 35 ASN : amide:sc= 0.73 K(o=1.8,f=-0.87) USER MOD Single : A 4 LYS NZ :NH3+ -146:sc= -0.145 (180deg=-0.896) USER MOD Single : A 6 GLN : amide:sc= -0.778 X(o=-0.78,f=-0.5) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 115:sc= 0.93 USER MOD Single : A 11 SER OG : rot 100:sc= 0.956 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 14.337 6.814 -4.181 1.00 0.80 N ATOM 46 CA LYS A 4 12.982 6.284 -3.821 1.00 0.80 C ATOM 47 C LYS A 4 12.749 6.357 -2.313 1.00 0.74 C ATOM 48 O LYS A 4 11.692 6.745 -1.854 1.00 0.70 O ATOM 49 CB LYS A 4 12.976 4.829 -4.309 1.00 0.94 C ATOM 50 CG LYS A 4 14.141 4.033 -3.702 1.00 1.00 C ATOM 51 CD LYS A 4 14.198 2.641 -4.345 1.00 1.17 C ATOM 52 CE LYS A 4 15.311 2.594 -5.399 1.00 1.28 C ATOM 53 NZ LYS A 4 14.720 3.215 -6.621 1.00 1.24 N ATOM 0 HA LYS A 4 12.184 6.868 -4.279 1.00 0.80 H new ATOM 0 HB2 LYS A 4 12.031 4.357 -4.040 1.00 0.94 H new ATOM 0 HB3 LYS A 4 13.045 4.807 -5.397 1.00 0.94 H new ATOM 0 HG2 LYS A 4 15.081 4.560 -3.867 1.00 1.00 H new ATOM 0 HG3 LYS A 4 14.011 3.942 -2.624 1.00 1.00 H new ATOM 0 HD2 LYS A 4 14.378 1.885 -3.580 1.00 1.17 H new ATOM 0 HD3 LYS A 4 13.239 2.405 -4.806 1.00 1.17 H new ATOM 0 HE2 LYS A 4 16.192 3.142 -5.066 1.00 1.28 H new ATOM 0 HE3 LYS A 4 15.627 1.569 -5.592 1.00 1.28 H new ATOM 0 HZ1 LYS A 4 15.105 2.749 -7.468 1.00 1.24 H new ATOM 0 HZ2 LYS A 4 13.686 3.101 -6.603 1.00 1.24 H new ATOM 0 HZ3 LYS A 4 14.957 4.227 -6.645 1.00 1.24 H new ATOM 67 N VAL A 5 13.742 6.003 -1.552 1.00 0.76 N ATOM 68 CA VAL A 5 13.626 6.057 -0.055 1.00 0.74 C ATOM 69 C VAL A 5 13.133 7.441 0.382 1.00 0.64 C ATOM 70 O VAL A 5 12.243 7.574 1.204 1.00 0.63 O ATOM 71 CB VAL A 5 15.041 5.788 0.481 1.00 0.79 C ATOM 72 CG1 VAL A 5 16.048 6.753 -0.156 1.00 0.74 C ATOM 73 CG2 VAL A 5 15.048 5.991 1.998 1.00 0.82 C ATOM 0 H VAL A 5 14.643 5.674 -1.899 1.00 0.76 H new ATOM 0 HA VAL A 5 12.913 5.327 0.327 1.00 0.74 H new ATOM 0 HB VAL A 5 15.324 4.765 0.233 1.00 0.79 H new ATOM 0 HG11 VAL A 5 17.045 6.549 0.235 1.00 0.74 H new ATOM 0 HG12 VAL A 5 16.047 6.618 -1.238 1.00 0.74 H new ATOM 0 HG13 VAL A 5 15.769 7.779 0.081 1.00 0.74 H new ATOM 0 HG21 VAL A 5 16.049 5.802 2.386 1.00 0.82 H new ATOM 0 HG22 VAL A 5 14.757 7.016 2.229 1.00 0.82 H new ATOM 0 HG23 VAL A 5 14.343 5.300 2.461 1.00 0.82 H new ATOM 83 N GLN A 6 13.691 8.464 -0.194 1.00 0.59 N ATOM 84 CA GLN A 6 13.263 9.849 0.132 1.00 0.52 C ATOM 85 C GLN A 6 11.986 10.164 -0.650 1.00 0.47 C ATOM 86 O GLN A 6 11.073 10.792 -0.149 1.00 0.44 O ATOM 87 CB GLN A 6 14.436 10.732 -0.318 1.00 0.55 C ATOM 88 CG GLN A 6 13.980 12.190 -0.479 1.00 0.55 C ATOM 89 CD GLN A 6 13.679 12.484 -1.953 1.00 0.60 C ATOM 90 OE1 GLN A 6 12.638 13.012 -2.275 1.00 0.67 O ATOM 91 NE2 GLN A 6 14.546 12.162 -2.869 1.00 0.64 N ATOM 0 H GLN A 6 14.436 8.399 -0.887 1.00 0.59 H new ATOM 0 HA GLN A 6 13.039 10.005 1.187 1.00 0.52 H new ATOM 0 HB2 GLN A 6 15.243 10.676 0.413 1.00 0.55 H new ATOM 0 HB3 GLN A 6 14.835 10.363 -1.263 1.00 0.55 H new ATOM 0 HG2 GLN A 6 13.091 12.371 0.126 1.00 0.55 H new ATOM 0 HG3 GLN A 6 14.755 12.865 -0.116 1.00 0.55 H new ATOM 0 HE21 GLN A 6 15.425 11.717 -2.605 1.00 0.64 H new ATOM 0 HE22 GLN A 6 14.346 12.355 -3.851 1.00 0.64 H new ATOM 100 N TYR A 7 11.924 9.697 -1.870 1.00 0.50 N ATOM 101 CA TYR A 7 10.715 9.926 -2.720 1.00 0.50 C ATOM 102 C TYR A 7 9.478 9.335 -2.035 1.00 0.47 C ATOM 103 O TYR A 7 8.460 9.989 -1.904 1.00 0.43 O ATOM 104 CB TYR A 7 11.005 9.195 -4.038 1.00 0.60 C ATOM 105 CG TYR A 7 10.217 9.826 -5.166 1.00 0.65 C ATOM 106 CD1 TYR A 7 8.904 9.409 -5.423 1.00 0.79 C ATOM 107 CD2 TYR A 7 10.801 10.822 -5.959 1.00 0.74 C ATOM 108 CE1 TYR A 7 8.177 9.990 -6.471 1.00 0.91 C ATOM 109 CE2 TYR A 7 10.073 11.400 -7.008 1.00 0.84 C ATOM 110 CZ TYR A 7 8.760 10.984 -7.263 1.00 0.88 C ATOM 111 OH TYR A 7 8.042 11.554 -8.297 1.00 1.04 O ATOM 0 H TYR A 7 12.667 9.161 -2.319 1.00 0.50 H new ATOM 0 HA TYR A 7 10.517 10.985 -2.883 1.00 0.50 H new ATOM 0 HB2 TYR A 7 12.071 9.238 -4.260 1.00 0.60 H new ATOM 0 HB3 TYR A 7 10.741 8.142 -3.944 1.00 0.60 H new ATOM 0 HD1 TYR A 7 8.452 8.640 -4.814 1.00 0.79 H new ATOM 0 HD2 TYR A 7 11.813 11.145 -5.762 1.00 0.74 H new ATOM 0 HE1 TYR A 7 7.165 9.669 -6.667 1.00 0.91 H new ATOM 0 HE2 TYR A 7 10.525 12.167 -7.620 1.00 0.84 H new ATOM 0 HH TYR A 7 8.594 12.228 -8.746 1.00 1.04 H new ATOM 121 N LEU A 8 9.561 8.103 -1.589 1.00 0.51 N ATOM 122 CA LEU A 8 8.396 7.471 -0.900 1.00 0.52 C ATOM 123 C LEU A 8 8.179 8.115 0.479 1.00 0.48 C ATOM 124 O LEU A 8 7.060 8.255 0.931 1.00 0.48 O ATOM 125 CB LEU A 8 8.741 5.973 -0.796 1.00 0.63 C ATOM 126 CG LEU A 8 9.764 5.714 0.319 1.00 0.72 C ATOM 127 CD1 LEU A 8 9.041 5.455 1.641 1.00 0.76 C ATOM 128 CD2 LEU A 8 10.597 4.483 -0.038 1.00 0.85 C ATOM 0 H LEU A 8 10.387 7.510 -1.674 1.00 0.51 H new ATOM 0 HA LEU A 8 7.462 7.612 -1.445 1.00 0.52 H new ATOM 0 HB2 LEU A 8 7.834 5.401 -0.601 1.00 0.63 H new ATOM 0 HB3 LEU A 8 9.140 5.622 -1.748 1.00 0.63 H new ATOM 0 HG LEU A 8 10.408 6.587 0.422 1.00 0.72 H new ATOM 0 HD11 LEU A 8 9.774 5.272 2.427 1.00 0.76 H new ATOM 0 HD12 LEU A 8 8.438 6.325 1.902 1.00 0.76 H new ATOM 0 HD13 LEU A 8 8.395 4.583 1.538 1.00 0.76 H new ATOM 0 HD21 LEU A 8 11.325 4.295 0.751 1.00 0.85 H new ATOM 0 HD22 LEU A 8 9.942 3.618 -0.141 1.00 0.85 H new ATOM 0 HD23 LEU A 8 11.119 4.657 -0.979 1.00 0.85 H new ATOM 140 N THR A 9 9.236 8.536 1.139 1.00 0.48 N ATOM 141 CA THR A 9 9.071 9.197 2.475 1.00 0.49 C ATOM 142 C THR A 9 8.362 10.542 2.288 1.00 0.42 C ATOM 143 O THR A 9 7.324 10.793 2.873 1.00 0.45 O ATOM 144 CB THR A 9 10.492 9.409 3.014 1.00 0.54 C ATOM 145 OG1 THR A 9 11.100 8.148 3.252 1.00 0.62 O ATOM 146 CG2 THR A 9 10.435 10.192 4.326 1.00 0.60 C ATOM 0 H THR A 9 10.199 8.451 0.812 1.00 0.48 H new ATOM 0 HA THR A 9 8.475 8.598 3.163 1.00 0.49 H new ATOM 0 HB THR A 9 11.074 9.968 2.281 1.00 0.54 H new ATOM 0 HG1 THR A 9 11.862 8.033 2.646 1.00 0.62 H new ATOM 0 HG21 THR A 9 11.446 10.340 4.705 1.00 0.60 H new ATOM 0 HG22 THR A 9 9.967 11.161 4.151 1.00 0.60 H new ATOM 0 HG23 THR A 9 9.851 9.634 5.058 1.00 0.60 H new ATOM 154 N ARG A 10 8.908 11.399 1.457 1.00 0.38 N ATOM 155 CA ARG A 10 8.266 12.729 1.202 1.00 0.35 C ATOM 156 C ARG A 10 6.835 12.535 0.692 1.00 0.32 C ATOM 157 O ARG A 10 5.938 13.287 1.010 1.00 0.33 O ATOM 158 CB ARG A 10 9.125 13.384 0.120 1.00 0.36 C ATOM 159 CG ARG A 10 9.710 14.697 0.647 1.00 0.42 C ATOM 160 CD ARG A 10 8.655 15.802 0.552 1.00 0.46 C ATOM 161 NE ARG A 10 9.143 16.871 1.471 1.00 0.54 N ATOM 162 CZ ARG A 10 8.320 17.473 2.271 1.00 0.55 C ATOM 163 NH1 ARG A 10 7.682 18.526 1.873 1.00 0.62 N ATOM 164 NH2 ARG A 10 8.138 17.030 3.469 1.00 0.56 N ATOM 0 H ARG A 10 9.773 11.234 0.943 1.00 0.38 H new ATOM 0 HA ARG A 10 8.208 13.337 2.105 1.00 0.35 H new ATOM 0 HB2 ARG A 10 9.929 12.710 -0.177 1.00 0.36 H new ATOM 0 HB3 ARG A 10 8.524 13.574 -0.769 1.00 0.36 H new ATOM 0 HG2 ARG A 10 10.031 14.575 1.681 1.00 0.42 H new ATOM 0 HG3 ARG A 10 10.593 14.972 0.069 1.00 0.42 H new ATOM 0 HD2 ARG A 10 8.559 16.171 -0.469 1.00 0.46 H new ATOM 0 HD3 ARG A 10 7.673 15.439 0.853 1.00 0.46 H new ATOM 0 HE ARG A 10 10.130 17.130 1.470 1.00 0.54 H new ATOM 0 HH11 ARG A 10 7.826 18.883 0.929 1.00 0.62 H new ATOM 0 HH12 ARG A 10 7.035 18.999 2.504 1.00 0.62 H new ATOM 0 HH21 ARG A 10 8.643 16.203 3.789 1.00 0.56 H new ATOM 0 HH22 ARG A 10 7.490 17.506 4.096 1.00 0.56 H new ATOM 178 N SER A 11 6.629 11.517 -0.089 1.00 0.30 N ATOM 179 CA SER A 11 5.266 11.222 -0.631 1.00 0.29 C ATOM 180 C SER A 11 4.358 10.706 0.484 1.00 0.31 C ATOM 181 O SER A 11 3.180 11.006 0.538 1.00 0.31 O ATOM 182 CB SER A 11 5.488 10.124 -1.658 1.00 0.32 C ATOM 183 OG SER A 11 6.292 10.624 -2.720 1.00 0.34 O ATOM 0 H SER A 11 7.355 10.863 -0.383 1.00 0.30 H new ATOM 0 HA SER A 11 4.792 12.106 -1.057 1.00 0.29 H new ATOM 0 HB2 SER A 11 5.975 9.268 -1.191 1.00 0.32 H new ATOM 0 HB3 SER A 11 4.531 9.775 -2.045 1.00 0.32 H new ATOM 0 HG SER A 11 7.218 10.329 -2.596 1.00 0.34 H new ATOM 189 N ALA A 12 4.911 9.932 1.379 1.00 0.34 N ATOM 190 CA ALA A 12 4.116 9.389 2.509 1.00 0.39 C ATOM 191 C ALA A 12 3.773 10.523 3.463 1.00 0.39 C ATOM 192 O ALA A 12 2.688 10.603 3.991 1.00 0.45 O ATOM 193 CB ALA A 12 5.040 8.372 3.180 1.00 0.45 C ATOM 0 H ALA A 12 5.892 9.652 1.372 1.00 0.34 H new ATOM 0 HA ALA A 12 3.178 8.931 2.196 1.00 0.39 H new ATOM 0 HB1 ALA A 12 4.528 7.921 4.030 1.00 0.45 H new ATOM 0 HB2 ALA A 12 5.308 7.595 2.464 1.00 0.45 H new ATOM 0 HB3 ALA A 12 5.944 8.874 3.525 1.00 0.45 H new ATOM 199 N ILE A 13 4.706 11.405 3.660 1.00 0.37 N ATOM 200 CA ILE A 13 4.483 12.567 4.561 1.00 0.40 C ATOM 201 C ILE A 13 3.797 13.717 3.804 1.00 0.37 C ATOM 202 O ILE A 13 3.261 14.625 4.410 1.00 0.41 O ATOM 203 CB ILE A 13 5.879 12.984 5.035 1.00 0.44 C ATOM 204 CG1 ILE A 13 5.759 13.801 6.325 1.00 0.51 C ATOM 205 CG2 ILE A 13 6.550 13.836 3.957 1.00 0.42 C ATOM 206 CD1 ILE A 13 7.129 13.893 7.003 1.00 0.76 C ATOM 0 H ILE A 13 5.630 11.371 3.228 1.00 0.37 H new ATOM 0 HA ILE A 13 3.831 12.314 5.397 1.00 0.40 H new ATOM 0 HB ILE A 13 6.478 12.093 5.222 1.00 0.44 H new ATOM 0 HG12 ILE A 13 5.385 14.800 6.101 1.00 0.51 H new ATOM 0 HG13 ILE A 13 5.040 13.334 6.998 1.00 0.51 H new ATOM 0 HG21 ILE A 13 7.543 14.133 4.294 1.00 0.42 H new ATOM 0 HG22 ILE A 13 6.637 13.257 3.037 1.00 0.42 H new ATOM 0 HG23 ILE A 13 5.949 14.726 3.770 1.00 0.42 H new ATOM 0 HD11 ILE A 13 7.042 14.475 7.921 1.00 0.76 H new ATOM 0 HD12 ILE A 13 7.485 12.891 7.241 1.00 0.76 H new ATOM 0 HD13 ILE A 13 7.836 14.379 6.331 1.00 0.76 H new ATOM 218 N ARG A 14 3.824 13.681 2.484 1.00 0.32 N ATOM 219 CA ARG A 14 3.183 14.767 1.660 1.00 0.32 C ATOM 220 C ARG A 14 1.858 15.198 2.299 1.00 0.33 C ATOM 221 O ARG A 14 1.567 16.372 2.423 1.00 0.38 O ATOM 222 CB ARG A 14 2.978 14.122 0.280 1.00 0.30 C ATOM 223 CG ARG A 14 1.679 14.612 -0.367 1.00 0.29 C ATOM 224 CD ARG A 14 1.496 13.913 -1.718 1.00 0.27 C ATOM 225 NE ARG A 14 1.760 14.968 -2.742 1.00 0.30 N ATOM 226 CZ ARG A 14 0.921 15.944 -2.896 1.00 0.32 C ATOM 227 NH1 ARG A 14 -0.178 15.747 -3.555 1.00 0.33 N ATOM 228 NH2 ARG A 14 1.188 17.107 -2.393 1.00 0.37 N ATOM 0 H ARG A 14 4.266 12.940 1.940 1.00 0.32 H new ATOM 0 HA ARG A 14 3.786 15.672 1.590 1.00 0.32 H new ATOM 0 HB2 ARG A 14 3.823 14.361 -0.366 1.00 0.30 H new ATOM 0 HB3 ARG A 14 2.951 13.037 0.382 1.00 0.30 H new ATOM 0 HG2 ARG A 14 0.831 14.399 0.284 1.00 0.29 H new ATOM 0 HG3 ARG A 14 1.712 15.693 -0.504 1.00 0.29 H new ATOM 0 HD2 ARG A 14 2.187 13.077 -1.826 1.00 0.27 H new ATOM 0 HD3 ARG A 14 0.489 13.509 -1.819 1.00 0.27 H new ATOM 0 HE ARG A 14 2.600 14.920 -3.319 1.00 0.30 H new ATOM 0 HH11 ARG A 14 -0.379 14.828 -3.949 1.00 0.33 H new ATOM 0 HH12 ARG A 14 -0.842 16.511 -3.679 1.00 0.33 H new ATOM 0 HH21 ARG A 14 2.056 17.253 -1.878 1.00 0.37 H new ATOM 0 HH22 ARG A 14 0.530 17.877 -2.512 1.00 0.37 H new ATOM 465 N LEU A 29 -5.700 5.093 1.709 1.00 0.31 N ATOM 466 CA LEU A 29 -6.724 4.121 2.195 1.00 0.35 C ATOM 467 C LEU A 29 -6.975 3.104 1.082 1.00 0.36 C ATOM 468 O LEU A 29 -7.075 1.912 1.318 1.00 0.40 O ATOM 469 CB LEU A 29 -7.970 4.979 2.510 1.00 0.37 C ATOM 470 CG LEU A 29 -9.175 4.583 1.644 1.00 0.39 C ATOM 471 CD1 LEU A 29 -9.861 3.355 2.239 1.00 0.46 C ATOM 472 CD2 LEU A 29 -10.168 5.746 1.605 1.00 0.42 C ATOM 0 HA LEU A 29 -6.427 3.558 3.080 1.00 0.35 H new ATOM 0 HB2 LEU A 29 -8.229 4.869 3.563 1.00 0.37 H new ATOM 0 HB3 LEU A 29 -7.736 6.031 2.347 1.00 0.37 H new ATOM 0 HG LEU A 29 -8.834 4.350 0.635 1.00 0.39 H new ATOM 0 HD11 LEU A 29 -10.715 3.079 1.620 1.00 0.46 H new ATOM 0 HD12 LEU A 29 -9.155 2.525 2.274 1.00 0.46 H new ATOM 0 HD13 LEU A 29 -10.203 3.583 3.248 1.00 0.46 H new ATOM 0 HD21 LEU A 29 -11.026 5.471 0.992 1.00 0.42 H new ATOM 0 HD22 LEU A 29 -10.503 5.972 2.617 1.00 0.42 H new ATOM 0 HD23 LEU A 29 -9.683 6.624 1.178 1.00 0.42 H new ATOM 484 N GLN A 30 -7.045 3.575 -0.136 1.00 0.35 N ATOM 485 CA GLN A 30 -7.261 2.655 -1.285 1.00 0.38 C ATOM 486 C GLN A 30 -6.054 1.731 -1.446 1.00 0.38 C ATOM 487 O GLN A 30 -6.193 0.533 -1.606 1.00 0.40 O ATOM 488 CB GLN A 30 -7.414 3.557 -2.510 1.00 0.39 C ATOM 489 CG GLN A 30 -8.898 3.815 -2.774 1.00 0.44 C ATOM 490 CD GLN A 30 -9.041 4.754 -3.969 1.00 0.47 C ATOM 491 OE1 GLN A 30 -9.455 4.345 -5.032 1.00 0.57 O ATOM 492 NE2 GLN A 30 -8.711 6.003 -3.839 1.00 0.55 N ATOM 0 H GLN A 30 -6.961 4.561 -0.382 1.00 0.35 H new ATOM 0 HA GLN A 30 -8.137 2.021 -1.144 1.00 0.38 H new ATOM 0 HB2 GLN A 30 -6.894 4.501 -2.347 1.00 0.39 H new ATOM 0 HB3 GLN A 30 -6.956 3.087 -3.380 1.00 0.39 H new ATOM 0 HG2 GLN A 30 -9.413 2.875 -2.972 1.00 0.44 H new ATOM 0 HG3 GLN A 30 -9.365 4.255 -1.893 1.00 0.44 H new ATOM 0 HE21 GLN A 30 -8.362 6.348 -2.945 1.00 0.55 H new ATOM 0 HE22 GLN A 30 -8.800 6.639 -4.631 1.00 0.55 H new ATOM 501 N ASN A 31 -4.871 2.287 -1.390 1.00 0.38 N ATOM 502 CA ASN A 31 -3.634 1.458 -1.526 1.00 0.40 C ATOM 503 C ASN A 31 -3.663 0.323 -0.502 1.00 0.40 C ATOM 504 O ASN A 31 -3.528 -0.834 -0.841 1.00 0.42 O ATOM 505 CB ASN A 31 -2.469 2.416 -1.235 1.00 0.41 C ATOM 506 CG ASN A 31 -1.600 2.581 -2.482 1.00 0.45 C ATOM 507 OD1 ASN A 31 -1.503 3.659 -3.030 1.00 0.49 O ATOM 508 ND2 ASN A 31 -0.950 1.556 -2.955 1.00 0.48 N ATOM 0 H ASN A 31 -4.707 3.285 -1.255 1.00 0.38 H new ATOM 0 HA ASN A 31 -3.543 1.005 -2.513 1.00 0.40 H new ATOM 0 HB2 ASN A 31 -2.855 3.386 -0.921 1.00 0.41 H new ATOM 0 HB3 ASN A 31 -1.868 2.030 -0.412 1.00 0.41 H new ATOM 0 HD21 ASN A 31 -0.363 1.662 -3.782 1.00 0.48 H new ATOM 0 HD22 ASN A 31 -1.028 0.647 -2.498 1.00 0.48 H new ATOM 515 N LEU A 32 -3.869 0.652 0.742 1.00 0.40 N ATOM 516 CA LEU A 32 -3.938 -0.390 1.800 1.00 0.42 C ATOM 517 C LEU A 32 -5.075 -1.360 1.489 1.00 0.43 C ATOM 518 O LEU A 32 -4.902 -2.554 1.539 1.00 0.45 O ATOM 519 CB LEU A 32 -4.207 0.371 3.103 1.00 0.45 C ATOM 520 CG LEU A 32 -4.230 -0.611 4.280 1.00 0.58 C ATOM 521 CD1 LEU A 32 -3.021 -0.361 5.182 1.00 0.95 C ATOM 522 CD2 LEU A 32 -5.513 -0.408 5.087 1.00 0.87 C ATOM 0 H LEU A 32 -3.994 1.609 1.073 1.00 0.40 H new ATOM 0 HA LEU A 32 -3.023 -0.978 1.868 1.00 0.42 H new ATOM 0 HB2 LEU A 32 -3.436 1.125 3.261 1.00 0.45 H new ATOM 0 HB3 LEU A 32 -5.159 0.898 3.038 1.00 0.45 H new ATOM 0 HG LEU A 32 -4.194 -1.632 3.899 1.00 0.58 H new ATOM 0 HD11 LEU A 32 -3.040 -1.060 6.018 1.00 0.95 H new ATOM 0 HD12 LEU A 32 -2.104 -0.504 4.610 1.00 0.95 H new ATOM 0 HD13 LEU A 32 -3.056 0.660 5.562 1.00 0.95 H new ATOM 0 HD21 LEU A 32 -5.530 -1.106 5.924 1.00 0.87 H new ATOM 0 HD22 LEU A 32 -5.547 0.614 5.465 1.00 0.87 H new ATOM 0 HD23 LEU A 32 -6.377 -0.587 4.447 1.00 0.87 H new ATOM 534 N PHE A 33 -6.223 -0.852 1.145 1.00 0.43 N ATOM 535 CA PHE A 33 -7.371 -1.752 0.812 1.00 0.45 C ATOM 536 C PHE A 33 -6.999 -2.676 -0.357 1.00 0.45 C ATOM 537 O PHE A 33 -7.236 -3.868 -0.315 1.00 0.47 O ATOM 538 CB PHE A 33 -8.519 -0.815 0.422 1.00 0.47 C ATOM 539 CG PHE A 33 -9.505 -0.725 1.562 1.00 0.53 C ATOM 540 CD1 PHE A 33 -9.231 0.096 2.663 1.00 0.57 C ATOM 541 CD2 PHE A 33 -10.693 -1.464 1.519 1.00 0.65 C ATOM 542 CE1 PHE A 33 -10.145 0.178 3.720 1.00 0.66 C ATOM 543 CE2 PHE A 33 -11.606 -1.381 2.577 1.00 0.74 C ATOM 544 CZ PHE A 33 -11.333 -0.560 3.677 1.00 0.72 C ATOM 0 H PHE A 33 -6.421 0.146 1.079 1.00 0.43 H new ATOM 0 HA PHE A 33 -7.645 -2.396 1.648 1.00 0.45 H new ATOM 0 HB2 PHE A 33 -8.130 0.175 0.185 1.00 0.47 H new ATOM 0 HB3 PHE A 33 -9.016 -1.185 -0.475 1.00 0.47 H new ATOM 0 HD1 PHE A 33 -8.314 0.666 2.697 1.00 0.57 H new ATOM 0 HD2 PHE A 33 -10.905 -2.098 0.670 1.00 0.65 H new ATOM 0 HE1 PHE A 33 -9.933 0.811 4.569 1.00 0.66 H new ATOM 0 HE2 PHE A 33 -12.522 -1.951 2.544 1.00 0.74 H new ATOM 0 HZ PHE A 33 -12.039 -0.496 4.492 1.00 0.72 H new ATOM 554 N ILE A 34 -6.409 -2.135 -1.395 1.00 0.43 N ATOM 555 CA ILE A 34 -6.013 -2.983 -2.566 1.00 0.44 C ATOM 556 C ILE A 34 -4.742 -3.794 -2.251 1.00 0.43 C ATOM 557 O ILE A 34 -4.652 -4.963 -2.579 1.00 0.45 O ATOM 558 CB ILE A 34 -5.769 -1.987 -3.710 1.00 0.45 C ATOM 559 CG1 ILE A 34 -7.116 -1.504 -4.257 1.00 0.51 C ATOM 560 CG2 ILE A 34 -4.985 -2.660 -4.842 1.00 0.52 C ATOM 561 CD1 ILE A 34 -7.129 0.025 -4.317 1.00 0.63 C ATOM 0 H ILE A 34 -6.184 -1.144 -1.483 1.00 0.43 H new ATOM 0 HA ILE A 34 -6.779 -3.715 -2.823 1.00 0.44 H new ATOM 0 HB ILE A 34 -5.194 -1.144 -3.327 1.00 0.45 H new ATOM 0 HG12 ILE A 34 -7.286 -1.918 -5.251 1.00 0.51 H new ATOM 0 HG13 ILE A 34 -7.927 -1.860 -3.621 1.00 0.51 H new ATOM 0 HG21 ILE A 34 -4.819 -1.943 -5.646 1.00 0.52 H new ATOM 0 HG22 ILE A 34 -4.024 -3.008 -4.462 1.00 0.52 H new ATOM 0 HG23 ILE A 34 -5.553 -3.508 -5.224 1.00 0.52 H new ATOM 0 HD11 ILE A 34 -8.088 0.366 -4.706 1.00 0.63 H new ATOM 0 HD12 ILE A 34 -6.979 0.430 -3.316 1.00 0.63 H new ATOM 0 HD13 ILE A 34 -6.329 0.370 -4.971 1.00 0.63 H new ATOM 573 N ASN A 35 -3.763 -3.195 -1.611 1.00 0.41 N ATOM 574 CA ASN A 35 -2.517 -3.941 -1.287 1.00 0.42 C ATOM 575 C ASN A 35 -2.802 -4.959 -0.193 1.00 0.43 C ATOM 576 O ASN A 35 -2.382 -6.099 -0.271 1.00 0.44 O ATOM 577 CB ASN A 35 -1.510 -2.887 -0.809 1.00 0.44 C ATOM 578 CG ASN A 35 -0.998 -2.069 -2.000 1.00 0.44 C ATOM 579 OD1 ASN A 35 -1.002 -0.856 -1.965 1.00 0.47 O ATOM 580 ND2 ASN A 35 -0.548 -2.678 -3.057 1.00 0.53 N ATOM 0 H ASN A 35 -3.779 -2.223 -1.302 1.00 0.41 H new ATOM 0 HA ASN A 35 -2.128 -4.489 -2.145 1.00 0.42 H new ATOM 0 HB2 ASN A 35 -1.981 -2.227 -0.080 1.00 0.44 H new ATOM 0 HB3 ASN A 35 -0.674 -3.373 -0.306 1.00 0.44 H new ATOM 0 HD21 ASN A 35 -0.202 -2.136 -3.849 1.00 0.53 H new ATOM 0 HD22 ASN A 35 -0.541 -3.697 -3.094 1.00 0.53 H new ATOM 587 N PHE A 36 -3.524 -4.561 0.819 1.00 0.45 N ATOM 588 CA PHE A 36 -3.843 -5.521 1.914 1.00 0.48 C ATOM 589 C PHE A 36 -4.621 -6.710 1.347 1.00 0.47 C ATOM 590 O PHE A 36 -4.297 -7.856 1.600 1.00 0.49 O ATOM 591 CB PHE A 36 -4.689 -4.744 2.930 1.00 0.52 C ATOM 592 CG PHE A 36 -5.080 -5.649 4.075 1.00 0.61 C ATOM 593 CD1 PHE A 36 -4.120 -6.054 5.008 1.00 0.71 C ATOM 594 CD2 PHE A 36 -6.405 -6.082 4.199 1.00 0.70 C ATOM 595 CE1 PHE A 36 -4.485 -6.894 6.067 1.00 0.83 C ATOM 596 CE2 PHE A 36 -6.771 -6.921 5.257 1.00 0.82 C ATOM 597 CZ PHE A 36 -5.810 -7.327 6.192 1.00 0.85 C ATOM 0 H PHE A 36 -3.904 -3.621 0.935 1.00 0.45 H new ATOM 0 HA PHE A 36 -2.943 -5.918 2.384 1.00 0.48 H new ATOM 0 HB2 PHE A 36 -4.127 -3.890 3.306 1.00 0.52 H new ATOM 0 HB3 PHE A 36 -5.582 -4.349 2.446 1.00 0.52 H new ATOM 0 HD1 PHE A 36 -3.098 -5.719 4.912 1.00 0.71 H new ATOM 0 HD2 PHE A 36 -7.145 -5.768 3.478 1.00 0.70 H new ATOM 0 HE1 PHE A 36 -3.744 -7.208 6.787 1.00 0.83 H new ATOM 0 HE2 PHE A 36 -7.793 -7.255 5.353 1.00 0.82 H new ATOM 0 HZ PHE A 36 -6.092 -7.974 7.009 1.00 0.85 H new ATOM 607 N ALA A 37 -5.628 -6.440 0.559 1.00 0.47 N ATOM 608 CA ALA A 37 -6.427 -7.541 -0.057 1.00 0.48 C ATOM 609 C ALA A 37 -5.519 -8.403 -0.945 1.00 0.44 C ATOM 610 O ALA A 37 -5.519 -9.617 -0.852 1.00 0.46 O ATOM 611 CB ALA A 37 -7.499 -6.836 -0.894 1.00 0.51 C ATOM 0 H ALA A 37 -5.934 -5.498 0.314 1.00 0.47 H new ATOM 0 HA ALA A 37 -6.872 -8.204 0.685 1.00 0.48 H new ATOM 0 HB1 ALA A 37 -8.129 -7.581 -1.380 1.00 0.51 H new ATOM 0 HB2 ALA A 37 -8.112 -6.209 -0.247 1.00 0.51 H new ATOM 0 HB3 ALA A 37 -7.020 -6.216 -1.651 1.00 0.51 H new ATOM 617 N LEU A 38 -4.732 -7.780 -1.792 1.00 0.41 N ATOM 618 CA LEU A 38 -3.808 -8.562 -2.672 1.00 0.40 C ATOM 619 C LEU A 38 -2.828 -9.360 -1.806 1.00 0.40 C ATOM 620 O LEU A 38 -2.647 -10.547 -2.000 1.00 0.40 O ATOM 621 CB LEU A 38 -3.071 -7.518 -3.519 1.00 0.43 C ATOM 622 CG LEU A 38 -3.951 -7.102 -4.699 1.00 0.47 C ATOM 623 CD1 LEU A 38 -3.381 -5.836 -5.343 1.00 0.52 C ATOM 624 CD2 LEU A 38 -3.980 -8.227 -5.735 1.00 0.59 C ATOM 0 H LEU A 38 -4.691 -6.768 -1.911 1.00 0.41 H new ATOM 0 HA LEU A 38 -4.336 -9.278 -3.302 1.00 0.40 H new ATOM 0 HB2 LEU A 38 -2.826 -6.648 -2.910 1.00 0.43 H new ATOM 0 HB3 LEU A 38 -2.129 -7.928 -3.882 1.00 0.43 H new ATOM 0 HG LEU A 38 -4.962 -6.906 -4.343 1.00 0.47 H new ATOM 0 HD11 LEU A 38 -4.009 -5.541 -6.184 1.00 0.52 H new ATOM 0 HD12 LEU A 38 -3.358 -5.032 -4.607 1.00 0.52 H new ATOM 0 HD13 LEU A 38 -2.369 -6.032 -5.698 1.00 0.52 H new ATOM 0 HD21 LEU A 38 -4.607 -7.931 -6.576 1.00 0.59 H new ATOM 0 HD22 LEU A 38 -2.968 -8.422 -6.088 1.00 0.59 H new ATOM 0 HD23 LEU A 38 -4.386 -9.130 -5.280 1.00 0.59 H new ATOM 636 N ILE A 39 -2.218 -8.730 -0.830 1.00 0.42 N ATOM 637 CA ILE A 39 -1.280 -9.480 0.060 1.00 0.46 C ATOM 638 C ILE A 39 -2.056 -10.607 0.755 1.00 0.46 C ATOM 639 O ILE A 39 -1.603 -11.735 0.821 1.00 0.48 O ATOM 640 CB ILE A 39 -0.763 -8.448 1.075 1.00 0.51 C ATOM 641 CG1 ILE A 39 0.238 -7.513 0.389 1.00 0.55 C ATOM 642 CG2 ILE A 39 -0.066 -9.163 2.237 1.00 0.59 C ATOM 643 CD1 ILE A 39 0.446 -6.265 1.251 1.00 0.62 C ATOM 0 H ILE A 39 -2.328 -7.739 -0.614 1.00 0.42 H new ATOM 0 HA ILE A 39 -0.450 -9.937 -0.479 1.00 0.46 H new ATOM 0 HB ILE A 39 -1.606 -7.872 1.457 1.00 0.51 H new ATOM 0 HG12 ILE A 39 1.188 -8.027 0.239 1.00 0.55 H new ATOM 0 HG13 ILE A 39 -0.130 -7.229 -0.597 1.00 0.55 H new ATOM 0 HG21 ILE A 39 0.298 -8.425 2.952 1.00 0.59 H new ATOM 0 HG22 ILE A 39 -0.773 -9.829 2.731 1.00 0.59 H new ATOM 0 HG23 ILE A 39 0.774 -9.744 1.856 1.00 0.59 H new ATOM 0 HD11 ILE A 39 1.158 -5.600 0.763 1.00 0.62 H new ATOM 0 HD12 ILE A 39 -0.505 -5.748 1.378 1.00 0.62 H new ATOM 0 HD13 ILE A 39 0.833 -6.557 2.227 1.00 0.62 H new ATOM 655 N LEU A 40 -3.239 -10.312 1.244 1.00 0.46 N ATOM 656 CA LEU A 40 -4.066 -11.362 1.907 1.00 0.50 C ATOM 657 C LEU A 40 -4.392 -12.483 0.909 1.00 0.44 C ATOM 658 O LEU A 40 -4.240 -13.653 1.213 1.00 0.46 O ATOM 659 CB LEU A 40 -5.347 -10.647 2.355 1.00 0.56 C ATOM 660 CG LEU A 40 -5.884 -11.306 3.628 1.00 0.87 C ATOM 661 CD1 LEU A 40 -5.308 -10.594 4.853 1.00 1.25 C ATOM 662 CD2 LEU A 40 -7.409 -11.200 3.652 1.00 1.24 C ATOM 0 H LEU A 40 -3.665 -9.386 1.210 1.00 0.46 H new ATOM 0 HA LEU A 40 -3.549 -11.823 2.748 1.00 0.50 H new ATOM 0 HB2 LEU A 40 -5.142 -9.592 2.538 1.00 0.56 H new ATOM 0 HB3 LEU A 40 -6.097 -10.693 1.565 1.00 0.56 H new ATOM 0 HG LEU A 40 -5.590 -12.356 3.644 1.00 0.87 H new ATOM 0 HD11 LEU A 40 -5.690 -11.063 5.760 1.00 1.25 H new ATOM 0 HD12 LEU A 40 -4.220 -10.666 4.838 1.00 1.25 H new ATOM 0 HD13 LEU A 40 -5.602 -9.545 4.836 1.00 1.25 H new ATOM 0 HD21 LEU A 40 -7.792 -11.669 4.558 1.00 1.24 H new ATOM 0 HD22 LEU A 40 -7.701 -10.150 3.636 1.00 1.24 H new ATOM 0 HD23 LEU A 40 -7.823 -11.705 2.779 1.00 1.24 H new ATOM 674 N ILE A 41 -4.829 -12.141 -0.283 1.00 0.40 N ATOM 675 CA ILE A 41 -5.153 -13.199 -1.289 1.00 0.37 C ATOM 676 C ILE A 41 -3.872 -13.942 -1.706 1.00 0.33 C ATOM 677 O ILE A 41 -3.859 -15.153 -1.796 1.00 0.34 O ATOM 678 CB ILE A 41 -5.822 -12.461 -2.468 1.00 0.41 C ATOM 679 CG1 ILE A 41 -6.926 -13.343 -3.056 1.00 0.49 C ATOM 680 CG2 ILE A 41 -4.807 -12.136 -3.568 1.00 0.41 C ATOM 681 CD1 ILE A 41 -8.230 -12.545 -3.129 1.00 1.05 C ATOM 0 H ILE A 41 -4.973 -11.182 -0.598 1.00 0.40 H new ATOM 0 HA ILE A 41 -5.823 -13.963 -0.895 1.00 0.37 H new ATOM 0 HB ILE A 41 -6.238 -11.526 -2.092 1.00 0.41 H new ATOM 0 HG12 ILE A 41 -6.641 -13.687 -4.050 1.00 0.49 H new ATOM 0 HG13 ILE A 41 -7.064 -14.231 -2.439 1.00 0.49 H new ATOM 0 HG21 ILE A 41 -5.309 -11.616 -4.384 1.00 0.41 H new ATOM 0 HG22 ILE A 41 -4.021 -11.499 -3.161 1.00 0.41 H new ATOM 0 HG23 ILE A 41 -4.368 -13.061 -3.942 1.00 0.41 H new ATOM 0 HD11 ILE A 41 -9.017 -13.172 -3.548 1.00 1.05 H new ATOM 0 HD12 ILE A 41 -8.516 -12.223 -2.128 1.00 1.05 H new ATOM 0 HD13 ILE A 41 -8.086 -11.671 -3.764 1.00 1.05 H new ATOM 693 N PHE A 42 -2.789 -13.234 -1.935 1.00 0.33 N ATOM 694 CA PHE A 42 -1.515 -13.917 -2.320 1.00 0.35 C ATOM 695 C PHE A 42 -1.052 -14.849 -1.188 1.00 0.36 C ATOM 696 O PHE A 42 -0.511 -15.913 -1.426 1.00 0.39 O ATOM 697 CB PHE A 42 -0.498 -12.790 -2.545 1.00 0.40 C ATOM 698 CG PHE A 42 -0.562 -12.324 -3.984 1.00 0.48 C ATOM 699 CD1 PHE A 42 -0.348 -13.235 -5.026 1.00 0.89 C ATOM 700 CD2 PHE A 42 -0.835 -10.981 -4.272 1.00 0.63 C ATOM 701 CE1 PHE A 42 -0.408 -12.803 -6.357 1.00 1.06 C ATOM 702 CE2 PHE A 42 -0.895 -10.549 -5.603 1.00 0.73 C ATOM 703 CZ PHE A 42 -0.682 -11.460 -6.646 1.00 0.83 C ATOM 0 H PHE A 42 -2.734 -12.217 -1.872 1.00 0.33 H new ATOM 0 HA PHE A 42 -1.633 -14.533 -3.212 1.00 0.35 H new ATOM 0 HB2 PHE A 42 -0.709 -11.958 -1.874 1.00 0.40 H new ATOM 0 HB3 PHE A 42 0.507 -13.142 -2.311 1.00 0.40 H new ATOM 0 HD1 PHE A 42 -0.137 -14.270 -4.803 1.00 0.89 H new ATOM 0 HD2 PHE A 42 -0.999 -10.279 -3.468 1.00 0.63 H new ATOM 0 HE1 PHE A 42 -0.243 -13.505 -7.161 1.00 1.06 H new ATOM 0 HE2 PHE A 42 -1.106 -9.513 -5.825 1.00 0.73 H new ATOM 0 HZ PHE A 42 -0.729 -11.127 -7.672 1.00 0.83 H new ATOM 713 N LEU A 43 -1.289 -14.461 0.041 1.00 0.38 N ATOM 714 CA LEU A 43 -0.895 -15.316 1.197 1.00 0.44 C ATOM 715 C LEU A 43 -1.902 -16.459 1.314 1.00 0.42 C ATOM 716 O LEU A 43 -1.537 -17.612 1.454 1.00 0.46 O ATOM 717 CB LEU A 43 -0.895 -14.371 2.423 1.00 0.52 C ATOM 718 CG LEU A 43 -1.926 -14.796 3.481 1.00 0.58 C ATOM 719 CD1 LEU A 43 -1.383 -15.975 4.290 1.00 0.67 C ATOM 720 CD2 LEU A 43 -2.187 -13.623 4.424 1.00 0.67 C ATOM 0 H LEU A 43 -1.742 -13.582 0.292 1.00 0.38 H new ATOM 0 HA LEU A 43 0.087 -15.779 1.098 1.00 0.44 H new ATOM 0 HB2 LEU A 43 0.099 -14.359 2.870 1.00 0.52 H new ATOM 0 HB3 LEU A 43 -1.110 -13.354 2.096 1.00 0.52 H new ATOM 0 HG LEU A 43 -2.851 -15.092 2.986 1.00 0.58 H new ATOM 0 HD11 LEU A 43 -2.118 -16.272 5.038 1.00 0.67 H new ATOM 0 HD12 LEU A 43 -1.185 -16.814 3.623 1.00 0.67 H new ATOM 0 HD13 LEU A 43 -0.458 -15.681 4.786 1.00 0.67 H new ATOM 0 HD21 LEU A 43 -2.918 -13.917 5.177 1.00 0.67 H new ATOM 0 HD22 LEU A 43 -1.256 -13.336 4.914 1.00 0.67 H new ATOM 0 HD23 LEU A 43 -2.573 -12.778 3.855 1.00 0.67 H new ATOM 732 N LEU A 44 -3.169 -16.152 1.206 1.00 0.39 N ATOM 733 CA LEU A 44 -4.194 -17.224 1.256 1.00 0.41 C ATOM 734 C LEU A 44 -3.964 -18.167 0.071 1.00 0.36 C ATOM 735 O LEU A 44 -4.189 -19.358 0.163 1.00 0.39 O ATOM 736 CB LEU A 44 -5.544 -16.506 1.136 1.00 0.46 C ATOM 737 CG LEU A 44 -5.968 -15.972 2.507 1.00 0.57 C ATOM 738 CD1 LEU A 44 -7.090 -14.947 2.333 1.00 0.65 C ATOM 739 CD2 LEU A 44 -6.469 -17.128 3.373 1.00 0.73 C ATOM 0 H LEU A 44 -3.532 -15.207 1.086 1.00 0.39 H new ATOM 0 HA LEU A 44 -4.153 -17.817 2.170 1.00 0.41 H new ATOM 0 HB2 LEU A 44 -5.468 -15.685 0.423 1.00 0.46 H new ATOM 0 HB3 LEU A 44 -6.299 -17.192 0.753 1.00 0.46 H new ATOM 0 HG LEU A 44 -5.113 -15.498 2.989 1.00 0.57 H new ATOM 0 HD11 LEU A 44 -7.391 -14.568 3.310 1.00 0.65 H new ATOM 0 HD12 LEU A 44 -6.736 -14.121 1.716 1.00 0.65 H new ATOM 0 HD13 LEU A 44 -7.944 -15.421 1.849 1.00 0.65 H new ATOM 0 HD21 LEU A 44 -6.771 -16.747 4.349 1.00 0.73 H new ATOM 0 HD22 LEU A 44 -7.323 -17.602 2.889 1.00 0.73 H new ATOM 0 HD23 LEU A 44 -5.671 -17.860 3.500 1.00 0.73 H new ATOM 751 N LEU A 45 -3.501 -17.637 -1.041 1.00 0.31 N ATOM 752 CA LEU A 45 -3.245 -18.502 -2.230 1.00 0.33 C ATOM 753 C LEU A 45 -2.006 -19.370 -2.007 1.00 0.36 C ATOM 754 O LEU A 45 -2.038 -20.572 -2.202 1.00 0.41 O ATOM 755 CB LEU A 45 -3.023 -17.535 -3.396 1.00 0.36 C ATOM 756 CG LEU A 45 -3.016 -18.316 -4.713 1.00 0.46 C ATOM 757 CD1 LEU A 45 -4.300 -18.020 -5.488 1.00 0.72 C ATOM 758 CD2 LEU A 45 -1.809 -17.893 -5.552 1.00 0.69 C ATOM 0 H LEU A 45 -3.292 -16.647 -1.171 1.00 0.31 H new ATOM 0 HA LEU A 45 -4.074 -19.183 -2.421 1.00 0.33 H new ATOM 0 HB2 LEU A 45 -3.810 -16.781 -3.412 1.00 0.36 H new ATOM 0 HB3 LEU A 45 -2.078 -17.007 -3.269 1.00 0.36 H new ATOM 0 HG LEU A 45 -2.956 -19.383 -4.500 1.00 0.46 H new ATOM 0 HD11 LEU A 45 -4.295 -18.576 -6.426 1.00 0.72 H new ATOM 0 HD12 LEU A 45 -5.162 -18.320 -4.892 1.00 0.72 H new ATOM 0 HD13 LEU A 45 -4.359 -16.952 -5.699 1.00 0.72 H new ATOM 0 HD21 LEU A 45 -1.805 -18.449 -6.489 1.00 0.69 H new ATOM 0 HD22 LEU A 45 -1.869 -16.825 -5.764 1.00 0.69 H new ATOM 0 HD23 LEU A 45 -0.892 -18.102 -5.001 1.00 0.69 H new ATOM 770 N ILE A 46 -0.923 -18.778 -1.576 1.00 0.39 N ATOM 771 CA ILE A 46 0.311 -19.583 -1.320 1.00 0.49 C ATOM 772 C ILE A 46 0.014 -20.616 -0.226 1.00 0.51 C ATOM 773 O ILE A 46 0.436 -21.755 -0.308 1.00 0.58 O ATOM 774 CB ILE A 46 1.401 -18.575 -0.901 1.00 0.56 C ATOM 775 CG1 ILE A 46 2.778 -19.172 -1.201 1.00 0.70 C ATOM 776 CG2 ILE A 46 1.312 -18.251 0.592 1.00 0.61 C ATOM 777 CD1 ILE A 46 3.609 -18.164 -1.998 1.00 1.12 C ATOM 0 H ILE A 46 -0.838 -17.779 -1.391 1.00 0.39 H new ATOM 0 HA ILE A 46 0.647 -20.140 -2.195 1.00 0.49 H new ATOM 0 HB ILE A 46 1.252 -17.654 -1.464 1.00 0.56 H new ATOM 0 HG12 ILE A 46 3.287 -19.424 -0.271 1.00 0.70 H new ATOM 0 HG13 ILE A 46 2.669 -20.098 -1.766 1.00 0.70 H new ATOM 0 HG21 ILE A 46 2.093 -17.538 0.857 1.00 0.61 H new ATOM 0 HG22 ILE A 46 0.336 -17.819 0.813 1.00 0.61 H new ATOM 0 HG23 ILE A 46 1.443 -19.165 1.171 1.00 0.61 H new ATOM 0 HD11 ILE A 46 4.590 -18.589 -2.212 1.00 1.12 H new ATOM 0 HD12 ILE A 46 3.101 -17.934 -2.935 1.00 1.12 H new ATOM 0 HD13 ILE A 46 3.729 -17.250 -1.416 1.00 1.12 H new ATOM 789 N ALA A 47 -0.750 -20.238 0.777 1.00 0.48 N ATOM 790 CA ALA A 47 -1.113 -21.210 1.847 1.00 0.53 C ATOM 791 C ALA A 47 -1.893 -22.372 1.221 1.00 0.51 C ATOM 792 O ALA A 47 -1.606 -23.527 1.471 1.00 0.57 O ATOM 793 CB ALA A 47 -1.989 -20.425 2.829 1.00 0.57 C ATOM 0 H ALA A 47 -1.133 -19.300 0.895 1.00 0.48 H new ATOM 0 HA ALA A 47 -0.244 -21.632 2.351 1.00 0.53 H new ATOM 0 HB1 ALA A 47 -2.295 -21.078 3.646 1.00 0.57 H new ATOM 0 HB2 ALA A 47 -1.423 -19.584 3.229 1.00 0.57 H new ATOM 0 HB3 ALA A 47 -2.873 -20.053 2.311 1.00 0.57 H new ATOM 799 N ILE A 48 -2.858 -22.071 0.378 1.00 0.45 N ATOM 800 CA ILE A 48 -3.635 -23.160 -0.288 1.00 0.49 C ATOM 801 C ILE A 48 -2.677 -24.012 -1.130 1.00 0.53 C ATOM 802 O ILE A 48 -2.706 -25.226 -1.076 1.00 0.59 O ATOM 803 CB ILE A 48 -4.663 -22.446 -1.180 1.00 0.51 C ATOM 804 CG1 ILE A 48 -5.792 -21.883 -0.313 1.00 0.57 C ATOM 805 CG2 ILE A 48 -5.255 -23.437 -2.188 1.00 0.59 C ATOM 806 CD1 ILE A 48 -6.575 -20.837 -1.111 1.00 0.63 C ATOM 0 H ILE A 48 -3.136 -21.123 0.126 1.00 0.45 H new ATOM 0 HA ILE A 48 -4.129 -23.823 0.422 1.00 0.49 H new ATOM 0 HB ILE A 48 -4.167 -21.635 -1.713 1.00 0.51 H new ATOM 0 HG12 ILE A 48 -6.457 -22.687 0.004 1.00 0.57 H new ATOM 0 HG13 ILE A 48 -5.381 -21.434 0.591 1.00 0.57 H new ATOM 0 HG21 ILE A 48 -5.983 -22.925 -2.817 1.00 0.59 H new ATOM 0 HG22 ILE A 48 -4.458 -23.842 -2.811 1.00 0.59 H new ATOM 0 HG23 ILE A 48 -5.746 -24.250 -1.653 1.00 0.59 H new ATOM 0 HD11 ILE A 48 -7.379 -20.436 -0.494 1.00 0.63 H new ATOM 0 HD12 ILE A 48 -5.906 -20.029 -1.406 1.00 0.63 H new ATOM 0 HD13 ILE A 48 -6.998 -21.301 -2.002 1.00 0.63 H new ATOM 818 N ILE A 49 -1.811 -23.380 -1.887 1.00 0.53 N ATOM 819 CA ILE A 49 -0.829 -24.147 -2.714 1.00 0.64 C ATOM 820 C ILE A 49 0.037 -25.019 -1.803 1.00 0.71 C ATOM 821 O ILE A 49 0.185 -26.204 -2.024 1.00 0.80 O ATOM 822 CB ILE A 49 0.025 -23.090 -3.417 1.00 0.67 C ATOM 823 CG1 ILE A 49 -0.838 -22.300 -4.408 1.00 0.66 C ATOM 824 CG2 ILE A 49 1.170 -23.765 -4.178 1.00 0.81 C ATOM 825 CD1 ILE A 49 -0.098 -21.030 -4.834 1.00 0.71 C ATOM 0 H ILE A 49 -1.743 -22.365 -1.967 1.00 0.53 H new ATOM 0 HA ILE A 49 -1.316 -24.807 -3.432 1.00 0.64 H new ATOM 0 HB ILE A 49 0.435 -22.414 -2.667 1.00 0.67 H new ATOM 0 HG12 ILE A 49 -1.061 -22.913 -5.281 1.00 0.66 H new ATOM 0 HG13 ILE A 49 -1.792 -22.041 -3.949 1.00 0.66 H new ATOM 0 HG21 ILE A 49 1.773 -23.006 -4.676 1.00 0.81 H new ATOM 0 HG22 ILE A 49 1.793 -24.322 -3.479 1.00 0.81 H new ATOM 0 HG23 ILE A 49 0.760 -24.448 -4.922 1.00 0.81 H new ATOM 0 HD11 ILE A 49 -0.713 -20.470 -5.538 1.00 0.71 H new ATOM 0 HD12 ILE A 49 0.102 -20.414 -3.957 1.00 0.71 H new ATOM 0 HD13 ILE A 49 0.844 -21.300 -5.310 1.00 0.71 H new