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 Single : A 4 LYS NZ :NH3+ -132:sc= 0.275 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= 0.554 K(o=0.55,f=-5!) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 110:sc= 1.23 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.348 X(o=-0.35,f=-0.35) USER MOD Single : A 31 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 ASN : amide:sc= -0.146 K(o=-0.15,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 13.874 5.969 -3.905 1.00 1.04 N ATOM 46 CA LYS A 4 12.487 5.746 -4.437 1.00 1.00 C ATOM 47 C LYS A 4 11.579 5.148 -3.359 1.00 0.96 C ATOM 48 O LYS A 4 10.458 5.584 -3.171 1.00 0.88 O ATOM 49 CB LYS A 4 12.653 4.791 -5.623 1.00 1.10 C ATOM 50 CG LYS A 4 12.384 5.547 -6.932 1.00 1.10 C ATOM 51 CD LYS A 4 13.283 6.792 -7.015 1.00 1.09 C ATOM 52 CE LYS A 4 12.415 8.056 -7.041 1.00 1.00 C ATOM 53 NZ LYS A 4 13.372 9.188 -6.867 1.00 1.01 N ATOM 0 HA LYS A 4 12.014 6.679 -4.743 1.00 1.00 H new ATOM 0 HB2 LYS A 4 13.661 4.376 -5.631 1.00 1.10 H new ATOM 0 HB3 LYS A 4 11.964 3.952 -5.527 1.00 1.10 H new ATOM 0 HG2 LYS A 4 12.573 4.894 -7.784 1.00 1.10 H new ATOM 0 HG3 LYS A 4 11.336 5.841 -6.983 1.00 1.10 H new ATOM 0 HD2 LYS A 4 13.960 6.821 -6.161 1.00 1.09 H new ATOM 0 HD3 LYS A 4 13.902 6.746 -7.911 1.00 1.09 H new ATOM 0 HE2 LYS A 4 11.870 8.141 -7.981 1.00 1.00 H new ATOM 0 HE3 LYS A 4 11.673 8.041 -6.243 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 13.015 9.836 -6.136 1.00 1.01 H new ATOM 0 HZ2 LYS A 4 14.299 8.817 -6.578 1.00 1.01 H new ATOM 0 HZ3 LYS A 4 13.470 9.701 -7.766 1.00 1.01 H new ATOM 67 N VAL A 5 12.065 4.179 -2.635 1.00 1.02 N ATOM 68 CA VAL A 5 11.241 3.571 -1.540 1.00 1.00 C ATOM 69 C VAL A 5 10.843 4.664 -0.538 1.00 0.89 C ATOM 70 O VAL A 5 9.705 4.755 -0.105 1.00 0.84 O ATOM 71 CB VAL A 5 12.133 2.506 -0.882 1.00 1.10 C ATOM 72 CG1 VAL A 5 13.424 3.138 -0.352 1.00 1.11 C ATOM 73 CG2 VAL A 5 11.375 1.868 0.282 1.00 1.10 C ATOM 0 H VAL A 5 12.996 3.778 -2.750 1.00 1.02 H new ATOM 0 HA VAL A 5 10.320 3.122 -1.911 1.00 1.00 H new ATOM 0 HB VAL A 5 12.389 1.752 -1.626 1.00 1.10 H new ATOM 0 HG11 VAL A 5 14.043 2.369 0.110 1.00 1.11 H new ATOM 0 HG12 VAL A 5 13.970 3.596 -1.177 1.00 1.11 H new ATOM 0 HG13 VAL A 5 13.179 3.900 0.388 1.00 1.11 H new ATOM 0 HG21 VAL A 5 12.002 1.111 0.753 1.00 1.10 H new ATOM 0 HG22 VAL A 5 11.119 2.635 1.013 1.00 1.10 H new ATOM 0 HG23 VAL A 5 10.462 1.402 -0.090 1.00 1.10 H new ATOM 83 N GLN A 6 11.772 5.518 -0.207 1.00 0.88 N ATOM 84 CA GLN A 6 11.475 6.643 0.716 1.00 0.79 C ATOM 85 C GLN A 6 10.636 7.684 -0.031 1.00 0.71 C ATOM 86 O GLN A 6 9.828 8.386 0.549 1.00 0.63 O ATOM 87 CB GLN A 6 12.844 7.209 1.087 1.00 0.84 C ATOM 88 CG GLN A 6 12.819 7.740 2.520 1.00 0.82 C ATOM 89 CD GLN A 6 14.145 8.434 2.815 1.00 0.87 C ATOM 90 OE1 GLN A 6 14.196 9.642 2.927 1.00 0.86 O ATOM 91 NE2 GLN A 6 15.227 7.725 2.919 1.00 0.98 N ATOM 0 H GLN A 6 12.735 5.481 -0.542 1.00 0.88 H new ATOM 0 HA GLN A 6 10.914 6.344 1.601 1.00 0.79 H new ATOM 0 HB2 GLN A 6 13.605 6.435 0.991 1.00 0.84 H new ATOM 0 HB3 GLN A 6 13.115 8.009 0.398 1.00 0.84 H new ATOM 0 HG2 GLN A 6 11.992 8.438 2.649 1.00 0.82 H new ATOM 0 HG3 GLN A 6 12.658 6.922 3.222 1.00 0.82 H new ATOM 0 HE21 GLN A 6 15.183 6.710 2.825 1.00 0.98 H new ATOM 0 HE22 GLN A 6 16.122 8.182 3.095 1.00 0.98 H new ATOM 100 N TYR A 7 10.826 7.766 -1.323 1.00 0.74 N ATOM 101 CA TYR A 7 10.048 8.728 -2.160 1.00 0.68 C ATOM 102 C TYR A 7 8.573 8.330 -2.134 1.00 0.63 C ATOM 103 O TYR A 7 7.714 9.120 -1.789 1.00 0.55 O ATOM 104 CB TYR A 7 10.632 8.589 -3.570 1.00 0.75 C ATOM 105 CG TYR A 7 10.434 9.873 -4.339 1.00 0.72 C ATOM 106 CD1 TYR A 7 9.205 10.143 -4.952 1.00 0.70 C ATOM 107 CD2 TYR A 7 11.484 10.793 -4.443 1.00 0.77 C ATOM 108 CE1 TYR A 7 9.026 11.333 -5.668 1.00 0.70 C ATOM 109 CE2 TYR A 7 11.304 11.982 -5.159 1.00 0.78 C ATOM 110 CZ TYR A 7 10.076 12.251 -5.771 1.00 0.74 C ATOM 111 OH TYR A 7 9.900 13.421 -6.476 1.00 0.78 O ATOM 0 H TYR A 7 11.497 7.199 -1.841 1.00 0.74 H new ATOM 0 HA TYR A 7 10.114 9.757 -1.806 1.00 0.68 H new ATOM 0 HB2 TYR A 7 11.694 8.351 -3.511 1.00 0.75 H new ATOM 0 HB3 TYR A 7 10.149 7.764 -4.093 1.00 0.75 H new ATOM 0 HD1 TYR A 7 8.395 9.433 -4.873 1.00 0.70 H new ATOM 0 HD2 TYR A 7 12.433 10.585 -3.971 1.00 0.77 H new ATOM 0 HE1 TYR A 7 8.078 11.542 -6.140 1.00 0.70 H new ATOM 0 HE2 TYR A 7 12.114 12.692 -5.239 1.00 0.78 H new ATOM 0 HH TYR A 7 10.726 13.947 -6.449 1.00 0.78 H new ATOM 121 N LEU A 8 8.281 7.091 -2.458 1.00 0.68 N ATOM 122 CA LEU A 8 6.865 6.619 -2.409 1.00 0.66 C ATOM 123 C LEU A 8 6.336 6.855 -0.996 1.00 0.59 C ATOM 124 O LEU A 8 5.264 7.395 -0.795 1.00 0.54 O ATOM 125 CB LEU A 8 6.936 5.121 -2.712 1.00 0.77 C ATOM 126 CG LEU A 8 7.299 4.902 -4.178 1.00 0.86 C ATOM 127 CD1 LEU A 8 7.797 3.471 -4.366 1.00 1.00 C ATOM 128 CD2 LEU A 8 6.062 5.129 -5.044 1.00 0.89 C ATOM 0 H LEU A 8 8.962 6.391 -2.753 1.00 0.68 H new ATOM 0 HA LEU A 8 6.209 7.133 -3.111 1.00 0.66 H new ATOM 0 HB2 LEU A 8 7.678 4.647 -2.070 1.00 0.77 H new ATOM 0 HB3 LEU A 8 5.977 4.651 -2.492 1.00 0.77 H new ATOM 0 HG LEU A 8 8.082 5.602 -4.471 1.00 0.86 H new ATOM 0 HD11 LEU A 8 8.057 3.311 -5.412 1.00 1.00 H new ATOM 0 HD12 LEU A 8 8.677 3.307 -3.744 1.00 1.00 H new ATOM 0 HD13 LEU A 8 7.013 2.772 -4.076 1.00 1.00 H new ATOM 0 HD21 LEU A 8 6.318 4.973 -6.092 1.00 0.89 H new ATOM 0 HD22 LEU A 8 5.280 4.427 -4.753 1.00 0.89 H new ATOM 0 HD23 LEU A 8 5.703 6.149 -4.906 1.00 0.89 H new ATOM 140 N THR A 9 7.120 6.473 -0.017 1.00 0.61 N ATOM 141 CA THR A 9 6.727 6.684 1.412 1.00 0.57 C ATOM 142 C THR A 9 6.473 8.177 1.663 1.00 0.47 C ATOM 143 O THR A 9 5.440 8.556 2.182 1.00 0.42 O ATOM 144 CB THR A 9 7.922 6.190 2.240 1.00 0.64 C ATOM 145 OG1 THR A 9 8.185 4.827 1.929 1.00 0.75 O ATOM 146 CG2 THR A 9 7.603 6.313 3.730 1.00 0.62 C ATOM 0 H THR A 9 8.024 6.020 -0.148 1.00 0.61 H new ATOM 0 HA THR A 9 5.813 6.152 1.675 1.00 0.57 H new ATOM 0 HB THR A 9 8.797 6.796 2.004 1.00 0.64 H new ATOM 0 HG1 THR A 9 9.026 4.762 1.430 1.00 0.75 H new ATOM 0 HG21 THR A 9 8.453 5.961 4.314 1.00 0.62 H new ATOM 0 HG22 THR A 9 7.401 7.356 3.974 1.00 0.62 H new ATOM 0 HG23 THR A 9 6.727 5.709 3.965 1.00 0.62 H new ATOM 154 N ARG A 10 7.396 9.032 1.274 1.00 0.47 N ATOM 155 CA ARG A 10 7.197 10.511 1.468 1.00 0.42 C ATOM 156 C ARG A 10 5.890 10.950 0.801 1.00 0.36 C ATOM 157 O ARG A 10 5.143 11.750 1.326 1.00 0.33 O ATOM 158 CB ARG A 10 8.395 11.174 0.778 1.00 0.48 C ATOM 159 CG ARG A 10 9.411 11.642 1.829 1.00 0.53 C ATOM 160 CD ARG A 10 10.730 12.016 1.141 1.00 0.62 C ATOM 161 NE ARG A 10 11.312 10.712 0.702 1.00 0.66 N ATOM 162 CZ ARG A 10 12.414 10.678 0.010 1.00 0.74 C ATOM 163 NH1 ARG A 10 12.376 10.823 -1.275 1.00 0.75 N ATOM 164 NH2 ARG A 10 13.553 10.514 0.604 1.00 0.82 N ATOM 0 H ARG A 10 8.277 8.771 0.831 1.00 0.47 H new ATOM 0 HA ARG A 10 7.134 10.785 2.521 1.00 0.42 H new ATOM 0 HB2 ARG A 10 8.866 10.470 0.093 1.00 0.48 H new ATOM 0 HB3 ARG A 10 8.059 12.022 0.182 1.00 0.48 H new ATOM 0 HG2 ARG A 10 9.017 12.500 2.373 1.00 0.53 H new ATOM 0 HG3 ARG A 10 9.582 10.852 2.561 1.00 0.53 H new ATOM 0 HD2 ARG A 10 10.560 12.679 0.293 1.00 0.62 H new ATOM 0 HD3 ARG A 10 11.399 12.538 1.825 1.00 0.62 H new ATOM 0 HE ARG A 10 10.842 9.841 0.947 1.00 0.66 H new ATOM 0 HH11 ARG A 10 11.482 10.964 -1.746 1.00 0.75 H new ATOM 0 HH12 ARG A 10 13.240 10.796 -1.817 1.00 0.75 H new ATOM 0 HH21 ARG A 10 13.589 10.411 1.618 1.00 0.82 H new ATOM 0 HH22 ARG A 10 14.414 10.488 0.058 1.00 0.82 H new ATOM 178 N SER A 11 5.604 10.408 -0.345 1.00 0.38 N ATOM 179 CA SER A 11 4.328 10.751 -1.053 1.00 0.35 C ATOM 180 C SER A 11 3.143 10.105 -0.327 1.00 0.33 C ATOM 181 O SER A 11 2.075 10.678 -0.220 1.00 0.30 O ATOM 182 CB SER A 11 4.471 10.165 -2.450 1.00 0.43 C ATOM 183 OG SER A 11 4.130 11.158 -3.411 1.00 0.43 O ATOM 0 H SER A 11 6.198 9.737 -0.831 1.00 0.38 H new ATOM 0 HA SER A 11 4.149 11.826 -1.082 1.00 0.35 H new ATOM 0 HB2 SER A 11 5.493 9.822 -2.611 1.00 0.43 H new ATOM 0 HB3 SER A 11 3.822 9.296 -2.561 1.00 0.43 H new ATOM 0 HG SER A 11 4.222 10.786 -4.313 1.00 0.43 H new ATOM 189 N ALA A 12 3.340 8.912 0.183 1.00 0.37 N ATOM 190 CA ALA A 12 2.258 8.205 0.921 1.00 0.39 C ATOM 191 C ALA A 12 2.016 8.911 2.250 1.00 0.35 C ATOM 192 O ALA A 12 0.901 9.033 2.711 1.00 0.36 O ATOM 193 CB ALA A 12 2.794 6.792 1.142 1.00 0.48 C ATOM 0 H ALA A 12 4.217 8.396 0.115 1.00 0.37 H new ATOM 0 HA ALA A 12 1.310 8.192 0.384 1.00 0.39 H new ATOM 0 HB1 ALA A 12 2.053 6.202 1.682 1.00 0.48 H new ATOM 0 HB2 ALA A 12 2.997 6.325 0.178 1.00 0.48 H new ATOM 0 HB3 ALA A 12 3.715 6.839 1.723 1.00 0.48 H new ATOM 199 N ILE A 13 3.063 9.394 2.845 1.00 0.33 N ATOM 200 CA ILE A 13 2.942 10.124 4.131 1.00 0.33 C ATOM 201 C ILE A 13 2.611 11.601 3.869 1.00 0.30 C ATOM 202 O ILE A 13 2.189 12.309 4.765 1.00 0.33 O ATOM 203 CB ILE A 13 4.302 9.978 4.820 1.00 0.37 C ATOM 204 CG1 ILE A 13 4.144 10.231 6.322 1.00 0.43 C ATOM 205 CG2 ILE A 13 5.281 10.996 4.237 1.00 0.36 C ATOM 206 CD1 ILE A 13 5.417 9.795 7.052 1.00 0.59 C ATOM 0 H ILE A 13 4.015 9.313 2.489 1.00 0.33 H new ATOM 0 HA ILE A 13 2.141 9.727 4.755 1.00 0.33 H new ATOM 0 HB ILE A 13 4.683 8.970 4.657 1.00 0.37 H new ATOM 0 HG12 ILE A 13 3.952 11.288 6.505 1.00 0.43 H new ATOM 0 HG13 ILE A 13 3.286 9.680 6.706 1.00 0.43 H new ATOM 0 HG21 ILE A 13 6.249 10.892 4.727 1.00 0.36 H new ATOM 0 HG22 ILE A 13 5.395 10.820 3.167 1.00 0.36 H new ATOM 0 HG23 ILE A 13 4.898 12.003 4.400 1.00 0.36 H new ATOM 0 HD11 ILE A 13 5.303 9.976 8.121 1.00 0.59 H new ATOM 0 HD12 ILE A 13 5.589 8.733 6.880 1.00 0.59 H new ATOM 0 HD13 ILE A 13 6.266 10.366 6.676 1.00 0.59 H new ATOM 218 N ARG A 14 2.811 12.072 2.643 1.00 0.27 N ATOM 219 CA ARG A 14 2.517 13.512 2.302 1.00 0.29 C ATOM 220 C ARG A 14 1.284 14.005 3.070 1.00 0.31 C ATOM 221 O ARG A 14 1.287 15.070 3.650 1.00 0.38 O ATOM 222 CB ARG A 14 2.259 13.513 0.785 1.00 0.28 C ATOM 223 CG ARG A 14 1.468 14.765 0.379 1.00 0.32 C ATOM 224 CD ARG A 14 2.061 15.365 -0.907 1.00 0.37 C ATOM 225 NE ARG A 14 0.899 15.551 -1.840 1.00 0.38 N ATOM 226 CZ ARG A 14 1.056 15.416 -3.129 1.00 0.40 C ATOM 227 NH1 ARG A 14 1.677 14.380 -3.605 1.00 0.39 N ATOM 228 NH2 ARG A 14 0.571 16.309 -3.939 1.00 0.47 N ATOM 0 H ARG A 14 3.166 11.515 1.866 1.00 0.27 H new ATOM 0 HA ARG A 14 3.335 14.178 2.575 1.00 0.29 H new ATOM 0 HB2 ARG A 14 3.207 13.484 0.248 1.00 0.28 H new ATOM 0 HB3 ARG A 14 1.705 12.618 0.503 1.00 0.28 H new ATOM 0 HG2 ARG A 14 0.420 14.509 0.222 1.00 0.32 H new ATOM 0 HG3 ARG A 14 1.499 15.501 1.182 1.00 0.32 H new ATOM 0 HD2 ARG A 14 2.556 16.314 -0.704 1.00 0.37 H new ATOM 0 HD3 ARG A 14 2.809 14.701 -1.340 1.00 0.37 H new ATOM 0 HE ARG A 14 -0.020 15.785 -1.464 1.00 0.38 H new ATOM 0 HH11 ARG A 14 2.043 13.669 -2.972 1.00 0.39 H new ATOM 0 HH12 ARG A 14 1.798 14.277 -4.612 1.00 0.39 H new ATOM 0 HH21 ARG A 14 0.068 17.115 -3.568 1.00 0.47 H new ATOM 0 HH22 ARG A 14 0.693 16.204 -4.946 1.00 0.47 H new ATOM 465 N LEU A 29 -5.174 5.933 0.872 1.00 0.33 N ATOM 466 CA LEU A 29 -6.043 4.948 1.575 1.00 0.40 C ATOM 467 C LEU A 29 -6.483 3.894 0.560 1.00 0.40 C ATOM 468 O LEU A 29 -6.471 2.707 0.830 1.00 0.45 O ATOM 469 CB LEU A 29 -7.220 5.780 2.128 1.00 0.44 C ATOM 470 CG LEU A 29 -8.569 5.281 1.595 1.00 0.50 C ATOM 471 CD1 LEU A 29 -8.993 4.021 2.350 1.00 0.61 C ATOM 472 CD2 LEU A 29 -9.623 6.368 1.805 1.00 0.56 C ATOM 0 HA LEU A 29 -5.554 4.414 2.390 1.00 0.40 H new ATOM 0 HB2 LEU A 29 -7.219 5.732 3.217 1.00 0.44 H new ATOM 0 HB3 LEU A 29 -7.086 6.827 1.855 1.00 0.44 H new ATOM 0 HG LEU A 29 -8.474 5.051 0.534 1.00 0.50 H new ATOM 0 HD11 LEU A 29 -9.952 3.672 1.966 1.00 0.61 H new ATOM 0 HD12 LEU A 29 -8.242 3.243 2.211 1.00 0.61 H new ATOM 0 HD13 LEU A 29 -9.088 4.248 3.412 1.00 0.61 H new ATOM 0 HD21 LEU A 29 -10.585 6.020 1.428 1.00 0.56 H new ATOM 0 HD22 LEU A 29 -9.709 6.591 2.869 1.00 0.56 H new ATOM 0 HD23 LEU A 29 -9.328 7.270 1.268 1.00 0.56 H new ATOM 484 N GLN A 30 -6.852 4.330 -0.620 1.00 0.39 N ATOM 485 CA GLN A 30 -7.274 3.363 -1.669 1.00 0.44 C ATOM 486 C GLN A 30 -6.100 2.449 -2.027 1.00 0.43 C ATOM 487 O GLN A 30 -6.224 1.240 -2.041 1.00 0.48 O ATOM 488 CB GLN A 30 -7.698 4.211 -2.875 1.00 0.47 C ATOM 489 CG GLN A 30 -9.118 4.753 -2.657 1.00 0.53 C ATOM 490 CD GLN A 30 -10.111 3.594 -2.528 1.00 0.61 C ATOM 491 OE1 GLN A 30 -10.621 3.339 -1.460 1.00 0.73 O ATOM 492 NE2 GLN A 30 -10.409 2.879 -3.574 1.00 0.68 N ATOM 0 H GLN A 30 -6.878 5.311 -0.897 1.00 0.39 H new ATOM 0 HA GLN A 30 -8.092 2.724 -1.336 1.00 0.44 H new ATOM 0 HB2 GLN A 30 -7.001 5.037 -3.013 1.00 0.47 H new ATOM 0 HB3 GLN A 30 -7.664 3.610 -3.784 1.00 0.47 H new ATOM 0 HG2 GLN A 30 -9.147 5.368 -1.758 1.00 0.53 H new ATOM 0 HG3 GLN A 30 -9.403 5.395 -3.491 1.00 0.53 H new ATOM 0 HE21 GLN A 30 -9.981 3.091 -4.475 1.00 0.68 H new ATOM 0 HE22 GLN A 30 -11.070 2.107 -3.492 1.00 0.68 H new ATOM 501 N ASN A 31 -4.957 3.024 -2.294 1.00 0.40 N ATOM 502 CA ASN A 31 -3.753 2.200 -2.637 1.00 0.43 C ATOM 503 C ASN A 31 -3.484 1.182 -1.527 1.00 0.43 C ATOM 504 O ASN A 31 -3.338 0.002 -1.776 1.00 0.47 O ATOM 505 CB ASN A 31 -2.595 3.199 -2.751 1.00 0.43 C ATOM 506 CG ASN A 31 -2.492 3.696 -4.192 1.00 0.48 C ATOM 507 OD1 ASN A 31 -1.780 3.129 -4.990 1.00 0.62 O ATOM 508 ND2 ASN A 31 -3.180 4.735 -4.559 1.00 0.47 N ATOM 0 H ASN A 31 -4.802 4.032 -2.290 1.00 0.40 H new ATOM 0 HA ASN A 31 -3.887 1.637 -3.561 1.00 0.43 H new ATOM 0 HB2 ASN A 31 -2.758 4.039 -2.076 1.00 0.43 H new ATOM 0 HB3 ASN A 31 -1.661 2.725 -2.451 1.00 0.43 H new ATOM 0 HD21 ASN A 31 -3.120 5.073 -5.520 1.00 0.47 H new ATOM 0 HD22 ASN A 31 -3.780 5.213 -3.887 1.00 0.47 H new ATOM 515 N LEU A 32 -3.442 1.633 -0.305 1.00 0.40 N ATOM 516 CA LEU A 32 -3.206 0.713 0.839 1.00 0.42 C ATOM 517 C LEU A 32 -4.322 -0.324 0.896 1.00 0.44 C ATOM 518 O LEU A 32 -4.072 -1.498 1.038 1.00 0.47 O ATOM 519 CB LEU A 32 -3.216 1.603 2.089 1.00 0.43 C ATOM 520 CG LEU A 32 -1.791 1.761 2.625 1.00 0.58 C ATOM 521 CD1 LEU A 32 -0.937 2.525 1.612 1.00 0.74 C ATOM 522 CD2 LEU A 32 -1.829 2.539 3.941 1.00 0.79 C ATOM 0 H LEU A 32 -3.563 2.613 -0.048 1.00 0.40 H new ATOM 0 HA LEU A 32 -2.265 0.169 0.752 1.00 0.42 H new ATOM 0 HB2 LEU A 32 -3.634 2.580 1.847 1.00 0.43 H new ATOM 0 HB3 LEU A 32 -3.856 1.163 2.854 1.00 0.43 H new ATOM 0 HG LEU A 32 -1.358 0.775 2.791 1.00 0.58 H new ATOM 0 HD11 LEU A 32 0.076 2.634 1.999 1.00 0.74 H new ATOM 0 HD12 LEU A 32 -0.909 1.975 0.672 1.00 0.74 H new ATOM 0 HD13 LEU A 32 -1.369 3.511 1.442 1.00 0.74 H new ATOM 0 HD21 LEU A 32 -0.815 2.653 4.326 1.00 0.79 H new ATOM 0 HD22 LEU A 32 -2.265 3.523 3.769 1.00 0.79 H new ATOM 0 HD23 LEU A 32 -2.434 1.996 4.667 1.00 0.79 H new ATOM 534 N PHE A 33 -5.548 0.101 0.761 1.00 0.45 N ATOM 535 CA PHE A 33 -6.686 -0.870 0.789 1.00 0.50 C ATOM 536 C PHE A 33 -6.520 -1.909 -0.330 1.00 0.50 C ATOM 537 O PHE A 33 -6.644 -3.097 -0.103 1.00 0.53 O ATOM 538 CB PHE A 33 -7.945 -0.025 0.568 1.00 0.53 C ATOM 539 CG PHE A 33 -8.714 0.078 1.863 1.00 0.87 C ATOM 540 CD1 PHE A 33 -8.211 0.851 2.918 1.00 1.16 C ATOM 541 CD2 PHE A 33 -9.929 -0.601 2.009 1.00 1.24 C ATOM 542 CE1 PHE A 33 -8.926 0.943 4.119 1.00 1.61 C ATOM 543 CE2 PHE A 33 -10.643 -0.508 3.209 1.00 1.65 C ATOM 544 CZ PHE A 33 -10.142 0.263 4.264 1.00 1.79 C ATOM 0 H PHE A 33 -5.814 1.077 0.632 1.00 0.45 H new ATOM 0 HA PHE A 33 -6.736 -1.422 1.728 1.00 0.50 H new ATOM 0 HB2 PHE A 33 -7.672 0.969 0.215 1.00 0.53 H new ATOM 0 HB3 PHE A 33 -8.569 -0.477 -0.203 1.00 0.53 H new ATOM 0 HD1 PHE A 33 -7.273 1.375 2.805 1.00 1.16 H new ATOM 0 HD2 PHE A 33 -10.316 -1.197 1.195 1.00 1.24 H new ATOM 0 HE1 PHE A 33 -8.540 1.538 4.933 1.00 1.61 H new ATOM 0 HE2 PHE A 33 -11.581 -1.031 3.321 1.00 1.65 H new ATOM 0 HZ PHE A 33 -10.693 0.334 5.190 1.00 1.79 H new ATOM 554 N ILE A 34 -6.221 -1.472 -1.532 1.00 0.50 N ATOM 555 CA ILE A 34 -6.032 -2.444 -2.655 1.00 0.54 C ATOM 556 C ILE A 34 -4.684 -3.176 -2.509 1.00 0.52 C ATOM 557 O ILE A 34 -4.594 -4.370 -2.739 1.00 0.55 O ATOM 558 CB ILE A 34 -6.069 -1.588 -3.930 1.00 0.57 C ATOM 559 CG1 ILE A 34 -7.527 -1.283 -4.286 1.00 0.65 C ATOM 560 CG2 ILE A 34 -5.417 -2.340 -5.095 1.00 0.69 C ATOM 561 CD1 ILE A 34 -7.686 0.213 -4.551 1.00 0.68 C ATOM 0 H ILE A 34 -6.101 -0.490 -1.782 1.00 0.50 H new ATOM 0 HA ILE A 34 -6.799 -3.218 -2.671 1.00 0.54 H new ATOM 0 HB ILE A 34 -5.521 -0.662 -3.753 1.00 0.57 H new ATOM 0 HG12 ILE A 34 -7.824 -1.852 -5.167 1.00 0.65 H new ATOM 0 HG13 ILE A 34 -8.183 -1.590 -3.472 1.00 0.65 H new ATOM 0 HG21 ILE A 34 -5.451 -1.721 -5.992 1.00 0.69 H new ATOM 0 HG22 ILE A 34 -4.379 -2.565 -4.848 1.00 0.69 H new ATOM 0 HG23 ILE A 34 -5.957 -3.270 -5.275 1.00 0.69 H new ATOM 0 HD11 ILE A 34 -8.724 0.429 -4.804 1.00 0.68 H new ATOM 0 HD12 ILE A 34 -7.406 0.772 -3.658 1.00 0.68 H new ATOM 0 HD13 ILE A 34 -7.042 0.506 -5.380 1.00 0.68 H new ATOM 573 N ASN A 35 -3.642 -2.481 -2.111 1.00 0.48 N ATOM 574 CA ASN A 35 -2.322 -3.141 -1.940 1.00 0.50 C ATOM 575 C ASN A 35 -2.382 -4.072 -0.739 1.00 0.48 C ATOM 576 O ASN A 35 -1.947 -5.207 -0.798 1.00 0.51 O ATOM 577 CB ASN A 35 -1.326 -2.000 -1.701 1.00 0.51 C ATOM 578 CG ASN A 35 0.088 -2.568 -1.598 1.00 0.59 C ATOM 579 OD1 ASN A 35 0.663 -2.604 -0.533 1.00 0.63 O ATOM 580 ND2 ASN A 35 0.674 -3.020 -2.665 1.00 0.71 N ATOM 0 H ASN A 35 -3.657 -1.483 -1.899 1.00 0.48 H new ATOM 0 HA ASN A 35 -2.033 -3.740 -2.803 1.00 0.50 H new ATOM 0 HB2 ASN A 35 -1.381 -1.279 -2.517 1.00 0.51 H new ATOM 0 HB3 ASN A 35 -1.582 -1.466 -0.786 1.00 0.51 H new ATOM 0 HD21 ASN A 35 1.617 -3.404 -2.605 1.00 0.71 H new ATOM 0 HD22 ASN A 35 0.191 -2.991 -3.563 1.00 0.71 H new ATOM 587 N PHE A 36 -2.934 -3.600 0.345 1.00 0.47 N ATOM 588 CA PHE A 36 -3.037 -4.462 1.554 1.00 0.48 C ATOM 589 C PHE A 36 -3.860 -5.714 1.230 1.00 0.48 C ATOM 590 O PHE A 36 -3.465 -6.827 1.531 1.00 0.50 O ATOM 591 CB PHE A 36 -3.729 -3.606 2.621 1.00 0.51 C ATOM 592 CG PHE A 36 -3.927 -4.416 3.880 1.00 0.59 C ATOM 593 CD1 PHE A 36 -2.824 -4.774 4.663 1.00 0.71 C ATOM 594 CD2 PHE A 36 -5.215 -4.809 4.262 1.00 0.67 C ATOM 595 CE1 PHE A 36 -3.009 -5.527 5.829 1.00 0.83 C ATOM 596 CE2 PHE A 36 -5.400 -5.560 5.427 1.00 0.80 C ATOM 597 CZ PHE A 36 -4.297 -5.919 6.210 1.00 0.85 C ATOM 0 H PHE A 36 -3.316 -2.660 0.445 1.00 0.47 H new ATOM 0 HA PHE A 36 -2.062 -4.802 1.902 1.00 0.48 H new ATOM 0 HB2 PHE A 36 -3.128 -2.723 2.837 1.00 0.51 H new ATOM 0 HB3 PHE A 36 -4.691 -3.254 2.249 1.00 0.51 H new ATOM 0 HD1 PHE A 36 -1.831 -4.470 4.368 1.00 0.71 H new ATOM 0 HD2 PHE A 36 -6.066 -4.532 3.657 1.00 0.67 H new ATOM 0 HE1 PHE A 36 -2.158 -5.805 6.434 1.00 0.83 H new ATOM 0 HE2 PHE A 36 -6.394 -5.863 5.722 1.00 0.80 H new ATOM 0 HZ PHE A 36 -4.440 -6.499 7.109 1.00 0.85 H new ATOM 607 N ALA A 37 -4.987 -5.534 0.594 1.00 0.49 N ATOM 608 CA ALA A 37 -5.838 -6.701 0.216 1.00 0.52 C ATOM 609 C ALA A 37 -5.054 -7.621 -0.730 1.00 0.51 C ATOM 610 O ALA A 37 -5.030 -8.826 -0.557 1.00 0.52 O ATOM 611 CB ALA A 37 -7.055 -6.096 -0.491 1.00 0.58 C ATOM 0 H ALA A 37 -5.357 -4.624 0.319 1.00 0.49 H new ATOM 0 HA ALA A 37 -6.136 -7.302 1.075 1.00 0.52 H new ATOM 0 HB1 ALA A 37 -7.730 -6.894 -0.800 1.00 0.58 H new ATOM 0 HB2 ALA A 37 -7.576 -5.424 0.192 1.00 0.58 H new ATOM 0 HB3 ALA A 37 -6.726 -5.539 -1.368 1.00 0.58 H new ATOM 617 N LEU A 38 -4.393 -7.056 -1.716 1.00 0.51 N ATOM 618 CA LEU A 38 -3.591 -7.896 -2.656 1.00 0.54 C ATOM 619 C LEU A 38 -2.488 -8.618 -1.880 1.00 0.51 C ATOM 620 O LEU A 38 -2.314 -9.813 -2.011 1.00 0.52 O ATOM 621 CB LEU A 38 -2.990 -6.917 -3.672 1.00 0.59 C ATOM 622 CG LEU A 38 -3.977 -6.684 -4.819 1.00 0.68 C ATOM 623 CD1 LEU A 38 -3.533 -5.467 -5.633 1.00 0.73 C ATOM 624 CD2 LEU A 38 -4.003 -7.914 -5.727 1.00 0.85 C ATOM 0 H LEU A 38 -4.376 -6.054 -1.907 1.00 0.51 H new ATOM 0 HA LEU A 38 -4.193 -8.658 -3.151 1.00 0.54 H new ATOM 0 HB2 LEU A 38 -2.757 -5.971 -3.184 1.00 0.59 H new ATOM 0 HB3 LEU A 38 -2.053 -7.314 -4.062 1.00 0.59 H new ATOM 0 HG LEU A 38 -4.972 -6.509 -4.411 1.00 0.68 H new ATOM 0 HD11 LEU A 38 -4.235 -5.300 -6.450 1.00 0.73 H new ATOM 0 HD12 LEU A 38 -3.509 -4.588 -4.989 1.00 0.73 H new ATOM 0 HD13 LEU A 38 -2.538 -5.645 -6.040 1.00 0.73 H new ATOM 0 HD21 LEU A 38 -4.706 -7.749 -6.544 1.00 0.85 H new ATOM 0 HD22 LEU A 38 -3.007 -8.086 -6.135 1.00 0.85 H new ATOM 0 HD23 LEU A 38 -4.315 -8.785 -5.151 1.00 0.85 H new ATOM 636 N ILE A 39 -1.762 -7.916 -1.047 1.00 0.49 N ATOM 637 CA ILE A 39 -0.697 -8.591 -0.245 1.00 0.50 C ATOM 638 C ILE A 39 -1.349 -9.667 0.634 1.00 0.47 C ATOM 639 O ILE A 39 -0.874 -10.784 0.721 1.00 0.48 O ATOM 640 CB ILE A 39 -0.067 -7.484 0.607 1.00 0.53 C ATOM 641 CG1 ILE A 39 0.804 -6.590 -0.282 1.00 0.59 C ATOM 642 CG2 ILE A 39 0.804 -8.104 1.705 1.00 0.59 C ATOM 643 CD1 ILE A 39 1.262 -5.367 0.513 1.00 0.64 C ATOM 0 H ILE A 39 -1.859 -6.913 -0.888 1.00 0.49 H new ATOM 0 HA ILE A 39 0.057 -9.082 -0.860 1.00 0.50 H new ATOM 0 HB ILE A 39 -0.859 -6.891 1.065 1.00 0.53 H new ATOM 0 HG12 ILE A 39 1.669 -7.148 -0.640 1.00 0.59 H new ATOM 0 HG13 ILE A 39 0.241 -6.275 -1.161 1.00 0.59 H new ATOM 0 HG21 ILE A 39 1.249 -7.312 2.307 1.00 0.59 H new ATOM 0 HG22 ILE A 39 0.189 -8.741 2.341 1.00 0.59 H new ATOM 0 HG23 ILE A 39 1.594 -8.701 1.249 1.00 0.59 H new ATOM 0 HD11 ILE A 39 1.881 -4.732 -0.121 1.00 0.64 H new ATOM 0 HD12 ILE A 39 0.391 -4.805 0.849 1.00 0.64 H new ATOM 0 HD13 ILE A 39 1.841 -5.691 1.378 1.00 0.64 H new ATOM 655 N LEU A 40 -2.454 -9.338 1.262 1.00 0.46 N ATOM 656 CA LEU A 40 -3.162 -10.335 2.115 1.00 0.47 C ATOM 657 C LEU A 40 -3.592 -11.544 1.270 1.00 0.45 C ATOM 658 O LEU A 40 -3.344 -12.679 1.635 1.00 0.46 O ATOM 659 CB LEU A 40 -4.387 -9.595 2.662 1.00 0.53 C ATOM 660 CG LEU A 40 -4.930 -10.338 3.882 1.00 0.61 C ATOM 661 CD1 LEU A 40 -4.609 -9.546 5.148 1.00 0.95 C ATOM 662 CD2 LEU A 40 -6.445 -10.490 3.754 1.00 0.87 C ATOM 0 H LEU A 40 -2.894 -8.419 1.218 1.00 0.46 H new ATOM 0 HA LEU A 40 -2.529 -10.717 2.916 1.00 0.47 H new ATOM 0 HB2 LEU A 40 -4.117 -8.575 2.935 1.00 0.53 H new ATOM 0 HB3 LEU A 40 -5.156 -9.526 1.893 1.00 0.53 H new ATOM 0 HG LEU A 40 -4.467 -11.323 3.940 1.00 0.61 H new ATOM 0 HD11 LEU A 40 -4.997 -10.077 6.017 1.00 0.95 H new ATOM 0 HD12 LEU A 40 -3.529 -9.434 5.243 1.00 0.95 H new ATOM 0 HD13 LEU A 40 -5.072 -8.561 5.088 1.00 0.95 H new ATOM 0 HD21 LEU A 40 -6.832 -11.020 4.624 1.00 0.87 H new ATOM 0 HD22 LEU A 40 -6.906 -9.504 3.695 1.00 0.87 H new ATOM 0 HD23 LEU A 40 -6.679 -11.055 2.851 1.00 0.87 H new ATOM 674 N ILE A 41 -4.220 -11.316 0.136 1.00 0.46 N ATOM 675 CA ILE A 41 -4.646 -12.469 -0.720 1.00 0.49 C ATOM 676 C ILE A 41 -3.408 -13.189 -1.286 1.00 0.46 C ATOM 677 O ILE A 41 -3.386 -14.399 -1.387 1.00 0.48 O ATOM 678 CB ILE A 41 -5.539 -11.864 -1.822 1.00 0.56 C ATOM 679 CG1 ILE A 41 -6.547 -12.916 -2.294 1.00 0.70 C ATOM 680 CG2 ILE A 41 -4.702 -11.405 -3.018 1.00 0.63 C ATOM 681 CD1 ILE A 41 -7.928 -12.274 -2.443 1.00 1.04 C ATOM 0 H ILE A 41 -4.453 -10.392 -0.228 1.00 0.46 H new ATOM 0 HA ILE A 41 -5.200 -13.225 -0.164 1.00 0.49 H new ATOM 0 HB ILE A 41 -6.058 -11.000 -1.406 1.00 0.56 H new ATOM 0 HG12 ILE A 41 -6.227 -13.339 -3.246 1.00 0.70 H new ATOM 0 HG13 ILE A 41 -6.592 -13.738 -1.579 1.00 0.70 H new ATOM 0 HG21 ILE A 41 -5.357 -10.983 -3.780 1.00 0.63 H new ATOM 0 HG22 ILE A 41 -3.988 -10.648 -2.693 1.00 0.63 H new ATOM 0 HG23 ILE A 41 -4.164 -12.257 -3.434 1.00 0.63 H new ATOM 0 HD11 ILE A 41 -8.644 -13.024 -2.779 1.00 1.04 H new ATOM 0 HD12 ILE A 41 -8.248 -11.872 -1.482 1.00 1.04 H new ATOM 0 HD13 ILE A 41 -7.877 -11.468 -3.175 1.00 1.04 H new ATOM 693 N PHE A 42 -2.367 -12.459 -1.625 1.00 0.46 N ATOM 694 CA PHE A 42 -1.123 -13.109 -2.153 1.00 0.50 C ATOM 695 C PHE A 42 -0.488 -13.987 -1.061 1.00 0.46 C ATOM 696 O PHE A 42 0.038 -15.051 -1.328 1.00 0.49 O ATOM 697 CB PHE A 42 -0.181 -11.951 -2.512 1.00 0.56 C ATOM 698 CG PHE A 42 0.484 -12.220 -3.840 1.00 1.16 C ATOM 699 CD1 PHE A 42 -0.158 -11.852 -5.029 1.00 1.73 C ATOM 700 CD2 PHE A 42 1.743 -12.834 -3.883 1.00 1.96 C ATOM 701 CE1 PHE A 42 0.459 -12.095 -6.262 1.00 2.55 C ATOM 702 CE2 PHE A 42 2.362 -13.077 -5.116 1.00 2.73 C ATOM 703 CZ PHE A 42 1.719 -12.708 -6.305 1.00 2.92 C ATOM 0 H PHE A 42 -2.327 -11.442 -1.558 1.00 0.46 H new ATOM 0 HA PHE A 42 -1.327 -13.749 -3.012 1.00 0.50 H new ATOM 0 HB2 PHE A 42 -0.741 -11.017 -2.559 1.00 0.56 H new ATOM 0 HB3 PHE A 42 0.574 -11.831 -1.735 1.00 0.56 H new ATOM 0 HD1 PHE A 42 -1.129 -11.381 -4.995 1.00 1.73 H new ATOM 0 HD2 PHE A 42 2.236 -13.120 -2.966 1.00 1.96 H new ATOM 0 HE1 PHE A 42 -0.035 -11.810 -7.179 1.00 2.55 H new ATOM 0 HE2 PHE A 42 3.333 -13.548 -5.150 1.00 2.73 H new ATOM 0 HZ PHE A 42 2.195 -12.896 -7.256 1.00 2.92 H new ATOM 713 N LEU A 43 -0.558 -13.546 0.173 1.00 0.42 N ATOM 714 CA LEU A 43 0.013 -14.335 1.300 1.00 0.43 C ATOM 715 C LEU A 43 -0.947 -15.476 1.632 1.00 0.40 C ATOM 716 O LEU A 43 -0.548 -16.616 1.777 1.00 0.42 O ATOM 717 CB LEU A 43 0.193 -13.328 2.461 1.00 0.47 C ATOM 718 CG LEU A 43 -0.715 -13.656 3.657 1.00 0.52 C ATOM 719 CD1 LEU A 43 -0.124 -14.815 4.459 1.00 0.61 C ATOM 720 CD2 LEU A 43 -0.816 -12.426 4.560 1.00 0.61 C ATOM 0 H LEU A 43 -0.992 -12.664 0.445 1.00 0.42 H new ATOM 0 HA LEU A 43 0.973 -14.800 1.074 1.00 0.43 H new ATOM 0 HB2 LEU A 43 1.234 -13.331 2.785 1.00 0.47 H new ATOM 0 HB3 LEU A 43 -0.027 -12.322 2.105 1.00 0.47 H new ATOM 0 HG LEU A 43 -1.703 -13.937 3.292 1.00 0.52 H new ATOM 0 HD11 LEU A 43 -0.774 -15.041 5.305 1.00 0.61 H new ATOM 0 HD12 LEU A 43 -0.041 -15.694 3.820 1.00 0.61 H new ATOM 0 HD13 LEU A 43 0.865 -14.538 4.825 1.00 0.61 H new ATOM 0 HD21 LEU A 43 -1.459 -12.651 5.411 1.00 0.61 H new ATOM 0 HD22 LEU A 43 0.177 -12.154 4.917 1.00 0.61 H new ATOM 0 HD23 LEU A 43 -1.239 -11.594 3.996 1.00 0.61 H new ATOM 732 N LEU A 44 -2.222 -15.182 1.705 1.00 0.38 N ATOM 733 CA LEU A 44 -3.209 -16.257 1.973 1.00 0.40 C ATOM 734 C LEU A 44 -3.133 -17.276 0.833 1.00 0.39 C ATOM 735 O LEU A 44 -3.308 -18.462 1.037 1.00 0.41 O ATOM 736 CB LEU A 44 -4.576 -15.561 2.006 1.00 0.46 C ATOM 737 CG LEU A 44 -4.810 -14.952 3.392 1.00 0.55 C ATOM 738 CD1 LEU A 44 -5.958 -13.947 3.321 1.00 0.66 C ATOM 739 CD2 LEU A 44 -5.171 -16.060 4.384 1.00 0.70 C ATOM 0 H LEU A 44 -2.614 -14.247 1.590 1.00 0.38 H new ATOM 0 HA LEU A 44 -3.027 -16.787 2.908 1.00 0.40 H new ATOM 0 HB2 LEU A 44 -4.617 -14.783 1.244 1.00 0.46 H new ATOM 0 HB3 LEU A 44 -5.365 -16.276 1.774 1.00 0.46 H new ATOM 0 HG LEU A 44 -3.902 -14.448 3.722 1.00 0.55 H new ATOM 0 HD11 LEU A 44 -6.124 -13.514 4.307 1.00 0.66 H new ATOM 0 HD12 LEU A 44 -5.706 -13.156 2.615 1.00 0.66 H new ATOM 0 HD13 LEU A 44 -6.865 -14.453 2.990 1.00 0.66 H new ATOM 0 HD21 LEU A 44 -5.337 -15.626 5.370 1.00 0.70 H new ATOM 0 HD22 LEU A 44 -6.078 -16.564 4.052 1.00 0.70 H new ATOM 0 HD23 LEU A 44 -4.355 -16.780 4.438 1.00 0.70 H new ATOM 751 N LEU A 45 -2.848 -16.819 -0.368 1.00 0.40 N ATOM 752 CA LEU A 45 -2.741 -17.763 -1.521 1.00 0.46 C ATOM 753 C LEU A 45 -1.447 -18.573 -1.431 1.00 0.47 C ATOM 754 O LEU A 45 -1.457 -19.786 -1.538 1.00 0.50 O ATOM 755 CB LEU A 45 -2.743 -16.879 -2.771 1.00 0.52 C ATOM 756 CG LEU A 45 -2.878 -17.756 -4.019 1.00 0.64 C ATOM 757 CD1 LEU A 45 -4.093 -17.306 -4.828 1.00 0.81 C ATOM 758 CD2 LEU A 45 -1.618 -17.620 -4.878 1.00 0.85 C ATOM 0 H LEU A 45 -2.686 -15.838 -0.594 1.00 0.40 H new ATOM 0 HA LEU A 45 -3.560 -18.483 -1.536 1.00 0.46 H new ATOM 0 HB2 LEU A 45 -3.567 -16.167 -2.724 1.00 0.52 H new ATOM 0 HB3 LEU A 45 -1.822 -16.298 -2.820 1.00 0.52 H new ATOM 0 HG LEU A 45 -3.004 -18.796 -3.719 1.00 0.64 H new ATOM 0 HD11 LEU A 45 -4.190 -17.930 -5.717 1.00 0.81 H new ATOM 0 HD12 LEU A 45 -4.992 -17.401 -4.218 1.00 0.81 H new ATOM 0 HD13 LEU A 45 -3.966 -16.266 -5.127 1.00 0.81 H new ATOM 0 HD21 LEU A 45 -1.714 -18.244 -5.766 1.00 0.85 H new ATOM 0 HD22 LEU A 45 -1.492 -16.580 -5.178 1.00 0.85 H new ATOM 0 HD23 LEU A 45 -0.749 -17.939 -4.303 1.00 0.85 H new ATOM 770 N ILE A 46 -0.340 -17.917 -1.208 1.00 0.47 N ATOM 771 CA ILE A 46 0.953 -18.660 -1.085 1.00 0.54 C ATOM 772 C ILE A 46 0.861 -19.616 0.109 1.00 0.52 C ATOM 773 O ILE A 46 1.303 -20.749 0.043 1.00 0.59 O ATOM 774 CB ILE A 46 2.046 -17.585 -0.904 1.00 0.60 C ATOM 775 CG1 ILE A 46 3.355 -18.096 -1.510 1.00 0.73 C ATOM 776 CG2 ILE A 46 2.273 -17.269 0.579 1.00 0.62 C ATOM 777 CD1 ILE A 46 4.172 -16.913 -2.033 1.00 0.93 C ATOM 0 H ILE A 46 -0.272 -16.904 -1.106 1.00 0.47 H new ATOM 0 HA ILE A 46 1.185 -19.270 -1.958 1.00 0.54 H new ATOM 0 HB ILE A 46 1.720 -16.674 -1.406 1.00 0.60 H new ATOM 0 HG12 ILE A 46 3.926 -18.643 -0.760 1.00 0.73 H new ATOM 0 HG13 ILE A 46 3.145 -18.793 -2.321 1.00 0.73 H new ATOM 0 HG21 ILE A 46 3.048 -16.509 0.674 1.00 0.62 H new ATOM 0 HG22 ILE A 46 1.346 -16.900 1.018 1.00 0.62 H new ATOM 0 HG23 ILE A 46 2.586 -18.174 1.100 1.00 0.62 H new ATOM 0 HD11 ILE A 46 5.104 -17.277 -2.465 1.00 0.93 H new ATOM 0 HD12 ILE A 46 3.600 -16.385 -2.797 1.00 0.93 H new ATOM 0 HD13 ILE A 46 4.394 -16.232 -1.211 1.00 0.93 H new ATOM 789 N ALA A 47 0.249 -19.180 1.188 1.00 0.46 N ATOM 790 CA ALA A 47 0.084 -20.068 2.372 1.00 0.49 C ATOM 791 C ALA A 47 -0.751 -21.293 1.973 1.00 0.47 C ATOM 792 O ALA A 47 -0.387 -22.418 2.256 1.00 0.54 O ATOM 793 CB ALA A 47 -0.650 -19.217 3.412 1.00 0.50 C ATOM 0 H ALA A 47 -0.142 -18.244 1.293 1.00 0.46 H new ATOM 0 HA ALA A 47 1.033 -20.436 2.763 1.00 0.49 H new ATOM 0 HB1 ALA A 47 -0.809 -19.804 4.316 1.00 0.50 H new ATOM 0 HB2 ALA A 47 -0.051 -18.338 3.651 1.00 0.50 H new ATOM 0 HB3 ALA A 47 -1.613 -18.902 3.010 1.00 0.50 H new ATOM 799 N ILE A 48 -1.858 -21.081 1.292 1.00 0.44 N ATOM 800 CA ILE A 48 -2.702 -22.236 0.855 1.00 0.48 C ATOM 801 C ILE A 48 -1.883 -23.138 -0.077 1.00 0.54 C ATOM 802 O ILE A 48 -1.864 -24.344 0.076 1.00 0.61 O ATOM 803 CB ILE A 48 -3.893 -21.616 0.108 1.00 0.53 C ATOM 804 CG1 ILE A 48 -4.879 -21.022 1.117 1.00 0.58 C ATOM 805 CG2 ILE A 48 -4.609 -22.693 -0.715 1.00 0.65 C ATOM 806 CD1 ILE A 48 -5.854 -20.092 0.391 1.00 0.69 C ATOM 0 H ILE A 48 -2.208 -20.162 1.023 1.00 0.44 H new ATOM 0 HA ILE A 48 -3.039 -22.849 1.691 1.00 0.48 H new ATOM 0 HB ILE A 48 -3.526 -20.833 -0.556 1.00 0.53 H new ATOM 0 HG12 ILE A 48 -5.426 -21.820 1.619 1.00 0.58 H new ATOM 0 HG13 ILE A 48 -4.340 -20.471 1.888 1.00 0.58 H new ATOM 0 HG21 ILE A 48 -5.452 -22.247 -1.242 1.00 0.65 H new ATOM 0 HG22 ILE A 48 -3.914 -23.120 -1.438 1.00 0.65 H new ATOM 0 HG23 ILE A 48 -4.970 -23.478 -0.051 1.00 0.65 H new ATOM 0 HD11 ILE A 48 -6.556 -19.669 1.109 1.00 0.69 H new ATOM 0 HD12 ILE A 48 -5.299 -19.287 -0.091 1.00 0.69 H new ATOM 0 HD13 ILE A 48 -6.402 -20.657 -0.363 1.00 0.69 H new ATOM 818 N ILE A 49 -1.192 -22.557 -1.027 1.00 0.58 N ATOM 819 CA ILE A 49 -0.353 -23.373 -1.961 1.00 0.72 C ATOM 820 C ILE A 49 0.682 -24.163 -1.159 1.00 0.77 C ATOM 821 O ILE A 49 0.815 -25.361 -1.311 1.00 0.87 O ATOM 822 CB ILE A 49 0.332 -22.355 -2.876 1.00 0.78 C ATOM 823 CG1 ILE A 49 -0.705 -21.684 -3.790 1.00 0.80 C ATOM 824 CG2 ILE A 49 1.390 -23.051 -3.737 1.00 0.93 C ATOM 825 CD1 ILE A 49 -1.403 -22.739 -4.656 1.00 0.91 C ATOM 0 H ILE A 49 -1.172 -21.551 -1.197 1.00 0.58 H new ATOM 0 HA ILE A 49 -0.939 -24.093 -2.533 1.00 0.72 H new ATOM 0 HB ILE A 49 0.811 -21.597 -2.256 1.00 0.78 H new ATOM 0 HG12 ILE A 49 -1.441 -21.151 -3.188 1.00 0.80 H new ATOM 0 HG13 ILE A 49 -0.217 -20.945 -4.426 1.00 0.80 H new ATOM 0 HG21 ILE A 49 1.872 -22.318 -4.385 1.00 0.93 H new ATOM 0 HG22 ILE A 49 2.138 -23.513 -3.092 1.00 0.93 H new ATOM 0 HG23 ILE A 49 0.915 -23.818 -4.348 1.00 0.93 H new ATOM 0 HD11 ILE A 49 -2.136 -22.254 -5.300 1.00 0.91 H new ATOM 0 HD12 ILE A 49 -0.664 -23.253 -5.270 1.00 0.91 H new ATOM 0 HD13 ILE A 49 -1.906 -23.462 -4.014 1.00 0.91 H new