USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 309 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 1 ASP N :NH3+ -159:sc=-0.00571 (180deg=-0.684) USER MOD Single : A 4 LYS NZ :NH3+ 143:sc= -0.721 (180deg=-1.93) USER MOD Single : A 9 GLN : amide:sc= -0.426 K(o=-0.43,f=-4!) USER MOD Single : A 12 GLN : amide:sc= -0.0548 X(o=-0.055,f=-0.34) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.637 USER MOD Single : A 21 SER OG : rot -150:sc= 1.45 USER MOD Single : A 22 ASN : amide:sc= -0.523 X(o=-0.52,f=-0.36) USER MOD Single : A 28 MET CE :methyl 152:sc= -3.97! (180deg=-4.57!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 155:sc= -0.028 (180deg=-0.29) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N ASP A 1 13.956 5.457 2.840 1.00 0.00 N ATOM 13 CA ASP A 1 12.910 5.645 3.883 1.00 0.00 C ATOM 14 C ASP A 1 11.805 6.557 3.342 1.00 0.00 C ATOM 15 O ASP A 1 10.640 6.384 3.643 1.00 0.00 O ATOM 16 CB ASP A 1 13.535 6.286 5.125 1.00 0.00 C ATOM 17 CG ASP A 1 14.875 5.613 5.432 1.00 0.00 C ATOM 18 OD1 ASP A 1 14.871 4.638 6.166 1.00 0.00 O ATOM 19 OD2 ASP A 1 15.881 6.085 4.929 1.00 0.00 O ATOM 0 H1 ASP A 1 14.500 4.595 3.045 1.00 0.00 H new ATOM 0 H2 ASP A 1 13.504 5.367 1.908 1.00 0.00 H new ATOM 0 H3 ASP A 1 14.595 6.277 2.838 1.00 0.00 H new ATOM 0 HA ASP A 1 12.486 4.677 4.147 1.00 0.00 H new ATOM 0 HB2 ASP A 1 13.682 7.353 4.961 1.00 0.00 H new ATOM 0 HB3 ASP A 1 12.862 6.184 5.977 1.00 0.00 H new ATOM 24 N TRP A 2 12.162 7.532 2.550 1.00 0.00 N ATOM 25 CA TRP A 2 11.137 8.458 1.996 1.00 0.00 C ATOM 26 C TRP A 2 9.954 7.660 1.443 1.00 0.00 C ATOM 27 O TRP A 2 8.817 8.080 1.515 1.00 0.00 O ATOM 28 CB TRP A 2 11.747 9.281 0.861 1.00 0.00 C ATOM 29 CG TRP A 2 11.944 8.388 -0.314 1.00 0.00 C ATOM 30 CD1 TRP A 2 12.935 7.487 -0.424 1.00 0.00 C ATOM 31 CD2 TRP A 2 11.136 8.268 -1.519 1.00 0.00 C ATOM 32 NE1 TRP A 2 12.806 6.824 -1.633 1.00 0.00 N ATOM 33 CE2 TRP A 2 11.708 7.272 -2.344 1.00 0.00 C ATOM 34 CE3 TRP A 2 9.978 8.926 -1.975 1.00 0.00 C ATOM 35 CZ2 TRP A 2 11.148 6.940 -3.580 1.00 0.00 C ATOM 36 CZ3 TRP A 2 9.412 8.594 -3.217 1.00 0.00 C ATOM 37 CH2 TRP A 2 9.997 7.602 -4.017 1.00 0.00 C ATOM 0 H TRP A 2 13.121 7.726 2.263 1.00 0.00 H new ATOM 0 HA TRP A 2 10.794 9.118 2.793 1.00 0.00 H new ATOM 0 HB2 TRP A 2 11.091 10.112 0.600 1.00 0.00 H new ATOM 0 HB3 TRP A 2 12.698 9.712 1.174 1.00 0.00 H new ATOM 0 HD1 TRP A 2 13.706 7.309 0.311 1.00 0.00 H new ATOM 0 HE1 TRP A 2 13.442 6.096 -1.958 1.00 0.00 H new ATOM 0 HE3 TRP A 2 9.521 9.692 -1.365 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 11.602 6.176 -4.194 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 8.523 9.105 -3.557 1.00 0.00 H new ATOM 0 HH2 TRP A 2 9.558 7.349 -4.971 1.00 0.00 H new ATOM 48 N LEU A 3 10.224 6.522 0.867 1.00 0.00 N ATOM 49 CA LEU A 3 9.131 5.703 0.281 1.00 0.00 C ATOM 50 C LEU A 3 8.092 5.390 1.352 1.00 0.00 C ATOM 51 O LEU A 3 6.909 5.524 1.133 1.00 0.00 O ATOM 52 CB LEU A 3 9.706 4.397 -0.270 1.00 0.00 C ATOM 53 CG LEU A 3 10.192 4.626 -1.701 1.00 0.00 C ATOM 54 CD1 LEU A 3 11.682 4.296 -1.796 1.00 0.00 C ATOM 55 CD2 LEU A 3 9.408 3.726 -2.657 1.00 0.00 C ATOM 0 H LEU A 3 11.159 6.124 0.777 1.00 0.00 H new ATOM 0 HA LEU A 3 8.659 6.261 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 3 10.530 4.056 0.356 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.947 3.615 -0.252 1.00 0.00 H new ATOM 0 HG LEU A 3 10.035 5.670 -1.973 1.00 0.00 H new ATOM 0 HD11 LEU A 3 12.027 4.460 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 3 12.241 4.939 -1.117 1.00 0.00 H new ATOM 0 HD13 LEU A 3 11.842 3.253 -1.522 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.755 3.890 -3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 3 9.563 2.682 -2.384 1.00 0.00 H new ATOM 0 HD23 LEU A 3 8.346 3.964 -2.592 1.00 0.00 H new ATOM 67 N LYS A 4 8.520 4.974 2.509 1.00 0.00 N ATOM 68 CA LYS A 4 7.541 4.657 3.585 1.00 0.00 C ATOM 69 C LYS A 4 6.560 5.822 3.734 1.00 0.00 C ATOM 70 O LYS A 4 5.418 5.642 4.107 1.00 0.00 O ATOM 71 CB LYS A 4 8.284 4.437 4.905 1.00 0.00 C ATOM 72 CG LYS A 4 8.621 2.952 5.059 1.00 0.00 C ATOM 73 CD LYS A 4 9.990 2.804 5.726 1.00 0.00 C ATOM 74 CE LYS A 4 10.358 1.321 5.815 1.00 0.00 C ATOM 75 NZ LYS A 4 10.310 0.715 4.454 1.00 0.00 N ATOM 0 H LYS A 4 9.500 4.840 2.756 1.00 0.00 H new ATOM 0 HA LYS A 4 6.993 3.751 3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.197 5.032 4.924 1.00 0.00 H new ATOM 0 HB3 LYS A 4 7.669 4.770 5.741 1.00 0.00 H new ATOM 0 HG2 LYS A 4 7.858 2.456 5.658 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.626 2.467 4.083 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.745 3.343 5.154 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.970 3.245 6.723 1.00 0.00 H new ATOM 0 HE2 LYS A 4 11.355 1.208 6.240 1.00 0.00 H new ATOM 0 HE3 LYS A 4 9.667 0.803 6.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.076 0.018 4.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.393 0.244 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.427 1.460 3.738 1.00 0.00 H new ATOM 89 N ALA A 5 6.997 7.015 3.443 1.00 0.00 N ATOM 90 CA ALA A 5 6.093 8.190 3.564 1.00 0.00 C ATOM 91 C ALA A 5 5.222 8.299 2.309 1.00 0.00 C ATOM 92 O ALA A 5 4.056 8.633 2.380 1.00 0.00 O ATOM 93 CB ALA A 5 6.930 9.461 3.718 1.00 0.00 C ATOM 0 H ALA A 5 7.943 7.227 3.126 1.00 0.00 H new ATOM 0 HA ALA A 5 5.453 8.068 4.438 1.00 0.00 H new ATOM 0 HB1 ALA A 5 6.269 10.323 3.807 1.00 0.00 H new ATOM 0 HB2 ALA A 5 7.548 9.384 4.613 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.570 9.583 2.844 1.00 0.00 H new ATOM 99 N ARG A 6 5.778 8.025 1.159 1.00 0.00 N ATOM 100 CA ARG A 6 4.982 8.119 -0.093 1.00 0.00 C ATOM 101 C ARG A 6 4.290 6.783 -0.373 1.00 0.00 C ATOM 102 O ARG A 6 3.644 6.610 -1.387 1.00 0.00 O ATOM 103 CB ARG A 6 5.906 8.475 -1.263 1.00 0.00 C ATOM 104 CG ARG A 6 6.829 7.294 -1.573 1.00 0.00 C ATOM 105 CD ARG A 6 6.307 6.548 -2.801 1.00 0.00 C ATOM 106 NE ARG A 6 6.461 7.406 -4.009 1.00 0.00 N ATOM 107 CZ ARG A 6 6.349 6.883 -5.199 1.00 0.00 C ATOM 108 NH1 ARG A 6 5.746 5.736 -5.354 1.00 0.00 N ATOM 109 NH2 ARG A 6 6.840 7.507 -6.235 1.00 0.00 N ATOM 0 H ARG A 6 6.750 7.740 1.035 1.00 0.00 H new ATOM 0 HA ARG A 6 4.225 8.895 0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 6 5.314 8.726 -2.143 1.00 0.00 H new ATOM 0 HB3 ARG A 6 6.498 9.356 -1.016 1.00 0.00 H new ATOM 0 HG2 ARG A 6 7.843 7.649 -1.754 1.00 0.00 H new ATOM 0 HG3 ARG A 6 6.875 6.620 -0.717 1.00 0.00 H new ATOM 0 HD2 ARG A 6 6.855 5.615 -2.933 1.00 0.00 H new ATOM 0 HD3 ARG A 6 5.259 6.285 -2.661 1.00 0.00 H new ATOM 0 HE ARG A 6 6.654 8.402 -3.906 1.00 0.00 H new ATOM 0 HH11 ARG A 6 5.362 5.248 -4.545 1.00 0.00 H new ATOM 0 HH12 ARG A 6 5.659 5.327 -6.284 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.311 8.404 -6.114 1.00 0.00 H new ATOM 0 HH22 ARG A 6 6.752 7.098 -7.165 1.00 0.00 H new ATOM 123 N VAL A 7 4.413 5.836 0.517 1.00 0.00 N ATOM 124 CA VAL A 7 3.761 4.521 0.293 1.00 0.00 C ATOM 125 C VAL A 7 2.353 4.542 0.889 1.00 0.00 C ATOM 126 O VAL A 7 1.409 4.063 0.293 1.00 0.00 O ATOM 127 CB VAL A 7 4.587 3.418 0.958 1.00 0.00 C ATOM 128 CG1 VAL A 7 3.847 2.084 0.838 1.00 0.00 C ATOM 129 CG2 VAL A 7 5.945 3.310 0.259 1.00 0.00 C ATOM 0 H VAL A 7 4.937 5.919 1.388 1.00 0.00 H new ATOM 0 HA VAL A 7 3.697 4.325 -0.777 1.00 0.00 H new ATOM 0 HB VAL A 7 4.735 3.658 2.011 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.435 1.298 1.312 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.878 2.160 1.332 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.700 1.843 -0.215 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.536 2.525 0.731 1.00 0.00 H new ATOM 0 HG22 VAL A 7 5.794 3.068 -0.793 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.473 4.260 0.341 1.00 0.00 H new ATOM 139 N GLU A 8 2.203 5.096 2.060 1.00 0.00 N ATOM 140 CA GLU A 8 0.855 5.149 2.690 1.00 0.00 C ATOM 141 C GLU A 8 -0.094 5.932 1.782 1.00 0.00 C ATOM 142 O GLU A 8 -1.138 5.447 1.394 1.00 0.00 O ATOM 143 CB GLU A 8 0.955 5.844 4.050 1.00 0.00 C ATOM 144 CG GLU A 8 -0.445 6.021 4.639 1.00 0.00 C ATOM 145 CD GLU A 8 -0.332 6.476 6.096 1.00 0.00 C ATOM 146 OE1 GLU A 8 0.594 7.212 6.395 1.00 0.00 O ATOM 147 OE2 GLU A 8 -1.173 6.081 6.886 1.00 0.00 O ATOM 0 H GLU A 8 2.955 5.514 2.607 1.00 0.00 H new ATOM 0 HA GLU A 8 0.474 4.137 2.830 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.573 5.254 4.727 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.439 6.814 3.939 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.005 6.756 4.060 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.997 5.083 4.582 1.00 0.00 H new ATOM 154 N GLN A 9 0.263 7.138 1.436 1.00 0.00 N ATOM 155 CA GLN A 9 -0.616 7.948 0.549 1.00 0.00 C ATOM 156 C GLN A 9 -0.851 7.189 -0.758 1.00 0.00 C ATOM 157 O GLN A 9 -1.914 7.253 -1.343 1.00 0.00 O ATOM 158 CB GLN A 9 0.059 9.288 0.248 1.00 0.00 C ATOM 159 CG GLN A 9 0.294 10.047 1.556 1.00 0.00 C ATOM 160 CD GLN A 9 -0.496 11.356 1.536 1.00 0.00 C ATOM 161 OE1 GLN A 9 -1.206 11.637 0.591 1.00 0.00 O ATOM 162 NE2 GLN A 9 -0.402 12.175 2.547 1.00 0.00 N ATOM 0 H GLN A 9 1.125 7.597 1.729 1.00 0.00 H new ATOM 0 HA GLN A 9 -1.570 8.127 1.044 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.007 9.123 -0.264 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -0.566 9.880 -0.421 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.016 9.436 2.404 1.00 0.00 H new ATOM 0 HG3 GLN A 9 1.357 10.253 1.683 1.00 0.00 H new ATOM 0 HE21 GLN A 9 0.194 11.939 3.341 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -0.925 13.051 2.544 1.00 0.00 H new ATOM 171 N GLU A 10 0.135 6.469 -1.220 1.00 0.00 N ATOM 172 CA GLU A 10 -0.029 5.705 -2.486 1.00 0.00 C ATOM 173 C GLU A 10 -1.220 4.753 -2.354 1.00 0.00 C ATOM 174 O GLU A 10 -2.155 4.803 -3.128 1.00 0.00 O ATOM 175 CB GLU A 10 1.241 4.897 -2.763 1.00 0.00 C ATOM 176 CG GLU A 10 1.041 4.045 -4.018 1.00 0.00 C ATOM 177 CD GLU A 10 1.182 4.924 -5.262 1.00 0.00 C ATOM 178 OE1 GLU A 10 0.254 5.661 -5.551 1.00 0.00 O ATOM 179 OE2 GLU A 10 2.217 4.847 -5.904 1.00 0.00 O ATOM 0 H GLU A 10 1.048 6.378 -0.774 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.205 6.398 -3.309 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.089 5.568 -2.898 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.472 4.259 -1.910 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.775 3.240 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.056 3.578 -4.000 1.00 0.00 H new ATOM 186 N LEU A 11 -1.192 3.885 -1.379 1.00 0.00 N ATOM 187 CA LEU A 11 -2.319 2.932 -1.197 1.00 0.00 C ATOM 188 C LEU A 11 -3.583 3.704 -0.813 1.00 0.00 C ATOM 189 O LEU A 11 -4.672 3.165 -0.801 1.00 0.00 O ATOM 190 CB LEU A 11 -1.970 1.940 -0.086 1.00 0.00 C ATOM 191 CG LEU A 11 -0.618 1.291 -0.386 1.00 0.00 C ATOM 192 CD1 LEU A 11 0.197 1.187 0.905 1.00 0.00 C ATOM 193 CD2 LEU A 11 -0.842 -0.109 -0.961 1.00 0.00 C ATOM 0 H LEU A 11 -0.435 3.796 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.493 2.391 -2.127 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -1.934 2.453 0.875 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.743 1.176 -0.011 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.076 1.900 -1.109 1.00 0.00 H new ATOM 0 HD11 LEU A 11 1.160 0.724 0.691 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.356 2.184 1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.345 0.578 1.629 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.121 -0.573 -1.175 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -1.385 -0.717 -0.237 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.422 -0.036 -1.881 1.00 0.00 H new ATOM 205 N GLN A 12 -3.446 4.963 -0.497 1.00 0.00 N ATOM 206 CA GLN A 12 -4.638 5.771 -0.111 1.00 0.00 C ATOM 207 C GLN A 12 -5.596 5.873 -1.299 1.00 0.00 C ATOM 208 O GLN A 12 -6.799 5.935 -1.136 1.00 0.00 O ATOM 209 CB GLN A 12 -4.186 7.175 0.299 1.00 0.00 C ATOM 210 CG GLN A 12 -5.330 7.893 1.018 1.00 0.00 C ATOM 211 CD GLN A 12 -4.756 8.980 1.929 1.00 0.00 C ATOM 212 OE1 GLN A 12 -3.868 8.722 2.718 1.00 0.00 O ATOM 213 NE2 GLN A 12 -5.229 10.194 1.853 1.00 0.00 N ATOM 0 H GLN A 12 -2.559 5.467 -0.489 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.148 5.290 0.724 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -3.316 7.112 0.952 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -3.883 7.742 -0.581 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.011 8.335 0.290 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.910 7.180 1.605 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -5.974 10.411 1.191 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -4.854 10.926 2.456 1.00 0.00 H new ATOM 222 N ALA A 13 -5.074 5.897 -2.494 1.00 0.00 N ATOM 223 CA ALA A 13 -5.952 6.000 -3.691 1.00 0.00 C ATOM 224 C ALA A 13 -6.839 4.756 -3.791 1.00 0.00 C ATOM 225 O ALA A 13 -8.020 4.845 -4.061 1.00 0.00 O ATOM 226 CB ALA A 13 -5.079 6.108 -4.941 1.00 0.00 C ATOM 0 H ALA A 13 -4.075 5.850 -2.693 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.585 6.883 -3.605 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.715 6.184 -5.823 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.450 6.995 -4.870 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.449 5.222 -5.023 1.00 0.00 H new ATOM 232 N LEU A 14 -6.279 3.597 -3.579 1.00 0.00 N ATOM 233 CA LEU A 14 -7.089 2.349 -3.665 1.00 0.00 C ATOM 234 C LEU A 14 -8.107 2.314 -2.523 1.00 0.00 C ATOM 235 O LEU A 14 -9.131 1.665 -2.612 1.00 0.00 O ATOM 236 CB LEU A 14 -6.166 1.133 -3.560 1.00 0.00 C ATOM 237 CG LEU A 14 -6.189 0.358 -4.878 1.00 0.00 C ATOM 238 CD1 LEU A 14 -4.887 0.610 -5.640 1.00 0.00 C ATOM 239 CD2 LEU A 14 -6.326 -1.139 -4.586 1.00 0.00 C ATOM 0 H LEU A 14 -5.295 3.460 -3.350 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.615 2.327 -4.619 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.149 1.454 -3.332 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.488 0.489 -2.742 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.034 0.691 -5.481 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.903 0.058 -6.580 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.787 1.675 -5.847 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.042 0.276 -5.037 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.343 -1.693 -5.525 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.480 -1.471 -3.984 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.253 -1.320 -4.041 1.00 0.00 H new ATOM 251 N GLU A 15 -7.837 3.004 -1.450 1.00 0.00 N ATOM 252 CA GLU A 15 -8.791 3.005 -0.305 1.00 0.00 C ATOM 253 C GLU A 15 -9.552 4.333 -0.271 1.00 0.00 C ATOM 254 O GLU A 15 -10.331 4.588 0.625 1.00 0.00 O ATOM 255 CB GLU A 15 -8.018 2.826 1.003 1.00 0.00 C ATOM 256 CG GLU A 15 -8.104 1.366 1.453 1.00 0.00 C ATOM 257 CD GLU A 15 -7.060 0.538 0.702 1.00 0.00 C ATOM 258 OE1 GLU A 15 -7.278 0.265 -0.467 1.00 0.00 O ATOM 259 OE2 GLU A 15 -6.060 0.190 1.308 1.00 0.00 O ATOM 0 H GLU A 15 -6.997 3.567 -1.316 1.00 0.00 H new ATOM 0 HA GLU A 15 -9.500 2.185 -0.424 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -6.976 3.114 0.864 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -8.429 3.479 1.773 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.935 1.295 2.528 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.102 0.973 1.260 1.00 0.00 H new ATOM 266 N ALA A 16 -9.330 5.182 -1.236 1.00 0.00 N ATOM 267 CA ALA A 16 -10.039 6.492 -1.254 1.00 0.00 C ATOM 268 C ALA A 16 -11.418 6.323 -1.897 1.00 0.00 C ATOM 269 O ALA A 16 -12.313 7.117 -1.683 1.00 0.00 O ATOM 270 CB ALA A 16 -9.220 7.501 -2.060 1.00 0.00 C ATOM 0 H ALA A 16 -8.688 5.025 -2.013 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.160 6.852 -0.232 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.737 8.460 -2.075 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -8.240 7.624 -1.600 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -9.099 7.139 -3.081 1.00 0.00 H new ATOM 276 N ARG A 17 -11.597 5.298 -2.684 1.00 0.00 N ATOM 277 CA ARG A 17 -12.918 5.084 -3.339 1.00 0.00 C ATOM 278 C ARG A 17 -13.305 3.607 -3.238 1.00 0.00 C ATOM 279 O ARG A 17 -14.040 3.090 -4.056 1.00 0.00 O ATOM 280 CB ARG A 17 -12.830 5.489 -4.812 1.00 0.00 C ATOM 281 CG ARG A 17 -14.046 6.341 -5.181 1.00 0.00 C ATOM 282 CD ARG A 17 -13.870 6.897 -6.595 1.00 0.00 C ATOM 283 NE ARG A 17 -12.793 7.926 -6.595 1.00 0.00 N ATOM 284 CZ ARG A 17 -13.063 9.151 -6.956 1.00 0.00 C ATOM 285 NH1 ARG A 17 -13.922 9.376 -7.912 1.00 0.00 N ATOM 286 NH2 ARG A 17 -12.473 10.150 -6.360 1.00 0.00 N ATOM 0 H ARG A 17 -10.886 4.600 -2.902 1.00 0.00 H new ATOM 0 HA ARG A 17 -13.673 5.692 -2.840 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -11.912 6.049 -4.992 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -12.790 4.601 -5.443 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -14.954 5.741 -5.125 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -14.160 7.158 -4.469 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -13.618 6.092 -7.285 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -14.805 7.335 -6.944 1.00 0.00 H new ATOM 0 HE ARG A 17 -11.846 7.674 -6.313 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -14.383 8.594 -8.378 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -14.133 10.334 -8.194 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.801 9.974 -5.613 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -12.683 11.108 -6.641 1.00 0.00 H new ATOM 300 N GLY A 18 -12.816 2.923 -2.241 1.00 0.00 N ATOM 301 CA GLY A 18 -13.157 1.481 -2.087 1.00 0.00 C ATOM 302 C GLY A 18 -12.761 0.723 -3.355 1.00 0.00 C ATOM 303 O GLY A 18 -11.598 0.619 -3.690 1.00 0.00 O ATOM 0 H GLY A 18 -12.195 3.301 -1.526 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -12.637 1.064 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -14.225 1.367 -1.901 1.00 0.00 H new ATOM 307 N THR A 19 -13.720 0.189 -4.061 1.00 0.00 N ATOM 308 CA THR A 19 -13.400 -0.565 -5.306 1.00 0.00 C ATOM 309 C THR A 19 -12.856 -1.945 -4.937 1.00 0.00 C ATOM 310 O THR A 19 -11.813 -2.358 -5.404 1.00 0.00 O ATOM 311 CB THR A 19 -12.348 0.200 -6.114 1.00 0.00 C ATOM 312 OG1 THR A 19 -12.557 1.597 -5.957 1.00 0.00 O ATOM 313 CG2 THR A 19 -12.467 -0.173 -7.592 1.00 0.00 C ATOM 0 H THR A 19 -14.712 0.242 -3.829 1.00 0.00 H new ATOM 0 HA THR A 19 -14.304 -0.677 -5.905 1.00 0.00 H new ATOM 0 HB THR A 19 -11.352 -0.061 -5.755 1.00 0.00 H new ATOM 0 HG1 THR A 19 -11.884 2.088 -6.472 1.00 0.00 H new ATOM 0 HG21 THR A 19 -11.718 0.372 -8.166 1.00 0.00 H new ATOM 0 HG22 THR A 19 -12.307 -1.245 -7.711 1.00 0.00 H new ATOM 0 HG23 THR A 19 -13.462 0.087 -7.954 1.00 0.00 H new ATOM 321 N ASP A 20 -13.554 -2.662 -4.100 1.00 0.00 N ATOM 322 CA ASP A 20 -13.077 -4.016 -3.700 1.00 0.00 C ATOM 323 C ASP A 20 -11.605 -3.934 -3.291 1.00 0.00 C ATOM 324 O ASP A 20 -10.781 -4.703 -3.743 1.00 0.00 O ATOM 325 CB ASP A 20 -13.227 -4.980 -4.878 1.00 0.00 C ATOM 326 CG ASP A 20 -14.170 -6.120 -4.488 1.00 0.00 C ATOM 327 OD1 ASP A 20 -15.230 -5.830 -3.958 1.00 0.00 O ATOM 328 OD2 ASP A 20 -13.816 -7.263 -4.726 1.00 0.00 O ATOM 0 H ASP A 20 -14.434 -2.369 -3.676 1.00 0.00 H new ATOM 0 HA ASP A 20 -13.670 -4.378 -2.860 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -13.619 -4.451 -5.747 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -12.253 -5.380 -5.161 1.00 0.00 H new ATOM 333 N SER A 21 -11.272 -3.006 -2.438 1.00 0.00 N ATOM 334 CA SER A 21 -9.861 -2.870 -1.999 1.00 0.00 C ATOM 335 C SER A 21 -9.753 -3.187 -0.505 1.00 0.00 C ATOM 336 O SER A 21 -8.681 -3.170 0.065 1.00 0.00 O ATOM 337 CB SER A 21 -9.384 -1.439 -2.253 1.00 0.00 C ATOM 338 OG SER A 21 -10.309 -0.527 -1.675 1.00 0.00 O ATOM 0 H SER A 21 -11.921 -2.335 -2.026 1.00 0.00 H new ATOM 0 HA SER A 21 -9.239 -3.567 -2.561 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.393 -1.292 -1.823 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.297 -1.257 -3.324 1.00 0.00 H new ATOM 0 HG SER A 21 -10.315 0.305 -2.193 1.00 0.00 H new ATOM 344 N ASN A 22 -10.855 -3.476 0.134 1.00 0.00 N ATOM 345 CA ASN A 22 -10.811 -3.791 1.590 1.00 0.00 C ATOM 346 C ASN A 22 -10.603 -5.289 1.783 1.00 0.00 C ATOM 347 O ASN A 22 -10.816 -5.829 2.850 1.00 0.00 O ATOM 348 CB ASN A 22 -12.126 -3.377 2.239 1.00 0.00 C ATOM 349 CG ASN A 22 -13.281 -4.148 1.596 1.00 0.00 C ATOM 350 OD1 ASN A 22 -13.616 -5.234 2.026 1.00 0.00 O ATOM 351 ND2 ASN A 22 -13.907 -3.631 0.574 1.00 0.00 N ATOM 0 H ASN A 22 -11.782 -3.507 -0.289 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.987 -3.247 2.052 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -12.093 -3.577 3.310 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -12.280 -2.305 2.120 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -14.676 -4.139 0.137 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -13.627 -2.719 0.212 1.00 0.00 H new ATOM 358 N ALA A 23 -10.187 -5.957 0.755 1.00 0.00 N ATOM 359 CA ALA A 23 -9.956 -7.422 0.856 1.00 0.00 C ATOM 360 C ALA A 23 -8.472 -7.719 0.637 1.00 0.00 C ATOM 361 O ALA A 23 -7.870 -8.488 1.360 1.00 0.00 O ATOM 362 CB ALA A 23 -10.785 -8.145 -0.208 1.00 0.00 C ATOM 0 H ALA A 23 -9.994 -5.551 -0.161 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.254 -7.770 1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.615 -9.219 -0.134 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -11.843 -7.933 -0.051 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.488 -7.799 -1.198 1.00 0.00 H new ATOM 368 N GLU A 24 -7.877 -7.116 -0.355 1.00 0.00 N ATOM 369 CA GLU A 24 -6.436 -7.362 -0.621 1.00 0.00 C ATOM 370 C GLU A 24 -5.586 -6.549 0.360 1.00 0.00 C ATOM 371 O GLU A 24 -4.378 -6.676 0.401 1.00 0.00 O ATOM 372 CB GLU A 24 -6.103 -6.940 -2.054 1.00 0.00 C ATOM 373 CG GLU A 24 -7.018 -7.682 -3.031 1.00 0.00 C ATOM 374 CD GLU A 24 -6.745 -7.196 -4.455 1.00 0.00 C ATOM 375 OE1 GLU A 24 -5.922 -6.309 -4.610 1.00 0.00 O ATOM 376 OE2 GLU A 24 -7.362 -7.721 -5.367 1.00 0.00 O ATOM 0 H GLU A 24 -8.330 -6.462 -0.993 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.221 -8.423 -0.494 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.231 -5.863 -2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.059 -7.162 -2.277 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -6.846 -8.756 -2.963 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -8.062 -7.509 -2.770 1.00 0.00 H new ATOM 383 N LEU A 25 -6.206 -5.714 1.148 1.00 0.00 N ATOM 384 CA LEU A 25 -5.432 -4.894 2.122 1.00 0.00 C ATOM 385 C LEU A 25 -4.553 -5.809 2.977 1.00 0.00 C ATOM 386 O LEU A 25 -3.481 -5.431 3.407 1.00 0.00 O ATOM 387 CB LEU A 25 -6.398 -4.124 3.024 1.00 0.00 C ATOM 388 CG LEU A 25 -6.322 -2.633 2.692 1.00 0.00 C ATOM 389 CD1 LEU A 25 -7.591 -1.933 3.181 1.00 0.00 C ATOM 390 CD2 LEU A 25 -5.102 -2.020 3.384 1.00 0.00 C ATOM 0 H LEU A 25 -7.215 -5.564 1.159 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.801 -4.189 1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.415 -4.488 2.881 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -6.145 -4.288 4.071 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.232 -2.506 1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.535 -0.871 2.944 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.460 -2.370 2.689 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.684 -2.059 4.260 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.046 -0.957 3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.193 -2.148 4.463 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.197 -2.517 3.034 1.00 0.00 H new ATOM 402 N ARG A 26 -4.995 -7.011 3.227 1.00 0.00 N ATOM 403 CA ARG A 26 -4.180 -7.947 4.052 1.00 0.00 C ATOM 404 C ARG A 26 -2.976 -8.425 3.238 1.00 0.00 C ATOM 405 O ARG A 26 -1.858 -8.439 3.713 1.00 0.00 O ATOM 406 CB ARG A 26 -5.033 -9.153 4.451 1.00 0.00 C ATOM 407 CG ARG A 26 -5.610 -8.930 5.849 1.00 0.00 C ATOM 408 CD ARG A 26 -7.133 -8.820 5.761 1.00 0.00 C ATOM 409 NE ARG A 26 -7.505 -7.483 5.222 1.00 0.00 N ATOM 410 CZ ARG A 26 -7.805 -6.512 6.039 1.00 0.00 C ATOM 411 NH1 ARG A 26 -7.457 -6.587 7.294 1.00 0.00 N ATOM 412 NH2 ARG A 26 -8.457 -5.469 5.603 1.00 0.00 N ATOM 0 H ARG A 26 -5.884 -7.385 2.896 1.00 0.00 H new ATOM 0 HA ARG A 26 -3.835 -7.433 4.949 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -5.840 -9.295 3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -4.429 -10.060 4.436 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.332 -9.755 6.505 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.194 -8.022 6.285 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -7.528 -9.606 5.117 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.576 -8.962 6.747 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.525 -7.327 4.214 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.951 -7.404 7.635 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.691 -5.828 7.934 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.732 -5.413 4.622 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.691 -4.710 6.243 1.00 0.00 H new ATOM 426 N ALA A 27 -3.200 -8.820 2.015 1.00 0.00 N ATOM 427 CA ALA A 27 -2.076 -9.302 1.168 1.00 0.00 C ATOM 428 C ALA A 27 -1.156 -8.131 0.819 1.00 0.00 C ATOM 429 O ALA A 27 -0.041 -8.316 0.373 1.00 0.00 O ATOM 430 CB ALA A 27 -2.636 -9.911 -0.119 1.00 0.00 C ATOM 0 H ALA A 27 -4.116 -8.829 1.566 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.509 -10.056 1.713 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.814 -10.265 -0.742 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.290 -10.747 0.129 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.203 -9.155 -0.662 1.00 0.00 H new ATOM 436 N MET A 28 -1.614 -6.925 1.014 1.00 0.00 N ATOM 437 CA MET A 28 -0.764 -5.744 0.690 1.00 0.00 C ATOM 438 C MET A 28 0.401 -5.667 1.678 1.00 0.00 C ATOM 439 O MET A 28 1.504 -5.300 1.324 1.00 0.00 O ATOM 440 CB MET A 28 -1.604 -4.469 0.787 1.00 0.00 C ATOM 441 CG MET A 28 -0.753 -3.265 0.384 1.00 0.00 C ATOM 442 SD MET A 28 -0.521 -3.265 -1.412 1.00 0.00 S ATOM 443 CE MET A 28 1.226 -2.791 -1.416 1.00 0.00 C ATOM 0 H MET A 28 -2.539 -6.706 1.383 1.00 0.00 H new ATOM 0 HA MET A 28 -0.373 -5.844 -0.323 1.00 0.00 H new ATOM 0 HB2 MET A 28 -2.476 -4.545 0.137 1.00 0.00 H new ATOM 0 HB3 MET A 28 -1.975 -4.342 1.804 1.00 0.00 H new ATOM 0 HG2 MET A 28 -1.238 -2.341 0.699 1.00 0.00 H new ATOM 0 HG3 MET A 28 0.213 -3.305 0.886 1.00 0.00 H new ATOM 0 HE1 MET A 28 1.710 -3.191 -2.307 1.00 0.00 H new ATOM 0 HE2 MET A 28 1.308 -1.704 -1.416 1.00 0.00 H new ATOM 0 HE3 MET A 28 1.714 -3.192 -0.528 1.00 0.00 H new ATOM 453 N GLU A 29 0.170 -6.011 2.915 1.00 0.00 N ATOM 454 CA GLU A 29 1.272 -5.956 3.915 1.00 0.00 C ATOM 455 C GLU A 29 2.500 -6.670 3.349 1.00 0.00 C ATOM 456 O GLU A 29 3.614 -6.199 3.465 1.00 0.00 O ATOM 457 CB GLU A 29 0.826 -6.641 5.210 1.00 0.00 C ATOM 458 CG GLU A 29 0.797 -8.156 5.007 1.00 0.00 C ATOM 459 CD GLU A 29 0.168 -8.820 6.233 1.00 0.00 C ATOM 460 OE1 GLU A 29 -0.770 -8.256 6.772 1.00 0.00 O ATOM 461 OE2 GLU A 29 0.635 -9.882 6.612 1.00 0.00 O ATOM 0 H GLU A 29 -0.731 -6.327 3.275 1.00 0.00 H new ATOM 0 HA GLU A 29 1.521 -4.917 4.129 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.508 -6.386 6.021 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.162 -6.284 5.500 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.226 -8.403 4.112 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.808 -8.533 4.854 1.00 0.00 H new ATOM 468 N ALA A 30 2.305 -7.804 2.732 1.00 0.00 N ATOM 469 CA ALA A 30 3.456 -8.545 2.156 1.00 0.00 C ATOM 470 C ALA A 30 4.088 -7.713 1.039 1.00 0.00 C ATOM 471 O ALA A 30 5.287 -7.525 0.993 1.00 0.00 O ATOM 472 CB ALA A 30 2.962 -9.874 1.585 1.00 0.00 C ATOM 0 H ALA A 30 1.395 -8.247 2.603 1.00 0.00 H new ATOM 0 HA ALA A 30 4.198 -8.733 2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.803 -10.423 1.161 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.507 -10.465 2.380 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.223 -9.683 0.807 1.00 0.00 H new ATOM 478 N LYS A 31 3.288 -7.214 0.136 1.00 0.00 N ATOM 479 CA LYS A 31 3.837 -6.397 -0.981 1.00 0.00 C ATOM 480 C LYS A 31 4.639 -5.221 -0.414 1.00 0.00 C ATOM 481 O LYS A 31 5.534 -4.705 -1.053 1.00 0.00 O ATOM 482 CB LYS A 31 2.685 -5.868 -1.839 1.00 0.00 C ATOM 483 CG LYS A 31 2.030 -7.032 -2.586 1.00 0.00 C ATOM 484 CD LYS A 31 0.704 -6.571 -3.194 1.00 0.00 C ATOM 485 CE LYS A 31 0.245 -7.581 -4.247 1.00 0.00 C ATOM 486 NZ LYS A 31 -1.136 -8.041 -3.928 1.00 0.00 N ATOM 0 H LYS A 31 2.276 -7.338 0.125 1.00 0.00 H new ATOM 0 HA LYS A 31 4.492 -7.015 -1.594 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.950 -5.366 -1.210 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.056 -5.129 -2.549 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.695 -7.394 -3.370 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.859 -7.865 -1.904 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.051 -6.474 -2.414 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.822 -5.587 -3.647 1.00 0.00 H new ATOM 0 HE2 LYS A 31 0.268 -7.126 -5.237 1.00 0.00 H new ATOM 0 HE3 LYS A 31 0.926 -8.432 -4.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -1.447 -8.728 -4.644 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -1.144 -8.491 -2.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.782 -7.226 -3.926 1.00 0.00 H new ATOM 500 N LEU A 32 4.328 -4.794 0.781 1.00 0.00 N ATOM 501 CA LEU A 32 5.077 -3.654 1.381 1.00 0.00 C ATOM 502 C LEU A 32 6.567 -4.003 1.444 1.00 0.00 C ATOM 503 O LEU A 32 7.388 -3.380 0.801 1.00 0.00 O ATOM 504 CB LEU A 32 4.557 -3.386 2.796 1.00 0.00 C ATOM 505 CG LEU A 32 5.043 -2.014 3.271 1.00 0.00 C ATOM 506 CD1 LEU A 32 3.916 -0.990 3.123 1.00 0.00 C ATOM 507 CD2 LEU A 32 5.458 -2.102 4.742 1.00 0.00 C ATOM 0 H LEU A 32 3.589 -5.185 1.366 1.00 0.00 H new ATOM 0 HA LEU A 32 4.935 -2.764 0.768 1.00 0.00 H new ATOM 0 HB2 LEU A 32 3.468 -3.421 2.807 1.00 0.00 H new ATOM 0 HB3 LEU A 32 4.907 -4.162 3.476 1.00 0.00 H new ATOM 0 HG LEU A 32 5.896 -1.704 2.667 1.00 0.00 H new ATOM 0 HD11 LEU A 32 4.264 -0.014 3.462 1.00 0.00 H new ATOM 0 HD12 LEU A 32 3.618 -0.926 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.062 -1.299 3.725 1.00 0.00 H new ATOM 0 HD21 LEU A 32 5.804 -1.126 5.081 1.00 0.00 H new ATOM 0 HD22 LEU A 32 4.604 -2.413 5.343 1.00 0.00 H new ATOM 0 HD23 LEU A 32 6.262 -2.830 4.850 1.00 0.00 H new ATOM 519 N LYS A 33 6.920 -4.996 2.214 1.00 0.00 N ATOM 520 CA LYS A 33 8.353 -5.386 2.321 1.00 0.00 C ATOM 521 C LYS A 33 8.877 -5.793 0.942 1.00 0.00 C ATOM 522 O LYS A 33 9.975 -5.441 0.556 1.00 0.00 O ATOM 523 CB LYS A 33 8.491 -6.567 3.284 1.00 0.00 C ATOM 524 CG LYS A 33 9.186 -6.104 4.565 1.00 0.00 C ATOM 525 CD LYS A 33 10.436 -6.954 4.807 1.00 0.00 C ATOM 526 CE LYS A 33 11.634 -6.313 4.104 1.00 0.00 C ATOM 527 NZ LYS A 33 12.067 -5.105 4.862 1.00 0.00 N ATOM 0 H LYS A 33 6.276 -5.554 2.774 1.00 0.00 H new ATOM 0 HA LYS A 33 8.930 -4.541 2.695 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.508 -6.975 3.518 1.00 0.00 H new ATOM 0 HB3 LYS A 33 9.065 -7.367 2.815 1.00 0.00 H new ATOM 0 HG2 LYS A 33 9.460 -5.052 4.482 1.00 0.00 H new ATOM 0 HG3 LYS A 33 8.505 -6.191 5.412 1.00 0.00 H new ATOM 0 HD2 LYS A 33 10.630 -7.037 5.876 1.00 0.00 H new ATOM 0 HD3 LYS A 33 10.279 -7.965 4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 33 12.455 -7.027 4.037 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.366 -6.039 3.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 13.072 -4.917 4.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.499 -4.286 4.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.933 -5.268 5.880 1.00 0.00 H new ATOM 541 N ALA A 34 8.103 -6.534 0.198 1.00 0.00 N ATOM 542 CA ALA A 34 8.560 -6.963 -1.152 1.00 0.00 C ATOM 543 C ALA A 34 8.966 -5.734 -1.967 1.00 0.00 C ATOM 544 O ALA A 34 9.759 -5.819 -2.884 1.00 0.00 O ATOM 545 CB ALA A 34 7.423 -7.698 -1.866 1.00 0.00 C ATOM 0 H ALA A 34 7.175 -6.860 0.467 1.00 0.00 H new ATOM 0 HA ALA A 34 9.416 -7.630 -1.051 1.00 0.00 H new ATOM 0 HB1 ALA A 34 7.757 -8.012 -2.855 1.00 0.00 H new ATOM 0 HB2 ALA A 34 7.135 -8.574 -1.285 1.00 0.00 H new ATOM 0 HB3 ALA A 34 6.566 -7.032 -1.967 1.00 0.00 H new ATOM 551 N GLU A 35 8.430 -4.591 -1.639 1.00 0.00 N ATOM 552 CA GLU A 35 8.787 -3.357 -2.392 1.00 0.00 C ATOM 553 C GLU A 35 10.162 -2.864 -1.937 1.00 0.00 C ATOM 554 O GLU A 35 11.093 -2.786 -2.714 1.00 0.00 O ATOM 555 CB GLU A 35 7.740 -2.273 -2.124 1.00 0.00 C ATOM 556 CG GLU A 35 7.608 -1.376 -3.356 1.00 0.00 C ATOM 557 CD GLU A 35 6.127 -1.148 -3.667 1.00 0.00 C ATOM 558 OE1 GLU A 35 5.463 -0.517 -2.861 1.00 0.00 O ATOM 559 OE2 GLU A 35 5.683 -1.607 -4.706 1.00 0.00 O ATOM 0 H GLU A 35 7.760 -4.459 -0.882 1.00 0.00 H new ATOM 0 HA GLU A 35 8.814 -3.577 -3.459 1.00 0.00 H new ATOM 0 HB2 GLU A 35 6.779 -2.731 -1.890 1.00 0.00 H new ATOM 0 HB3 GLU A 35 8.030 -1.679 -1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 35 8.104 -0.422 -3.179 1.00 0.00 H new ATOM 0 HG3 GLU A 35 8.103 -1.839 -4.210 1.00 0.00 H new ATOM 566 N ILE A 36 10.298 -2.531 -0.683 1.00 0.00 N ATOM 567 CA ILE A 36 11.613 -2.044 -0.180 1.00 0.00 C ATOM 568 C ILE A 36 12.726 -2.934 -0.731 1.00 0.00 C ATOM 569 O ILE A 36 13.827 -2.486 -0.984 1.00 0.00 O ATOM 570 CB ILE A 36 11.623 -2.094 1.351 1.00 0.00 C ATOM 571 CG1 ILE A 36 10.317 -1.500 1.898 1.00 0.00 C ATOM 572 CG2 ILE A 36 12.803 -1.272 1.881 1.00 0.00 C ATOM 573 CD1 ILE A 36 9.957 -0.229 1.122 1.00 0.00 C ATOM 0 H ILE A 36 9.555 -2.575 0.015 1.00 0.00 H new ATOM 0 HA ILE A 36 11.774 -1.017 -0.508 1.00 0.00 H new ATOM 0 HB ILE A 36 11.718 -3.131 1.674 1.00 0.00 H new ATOM 0 HG12 ILE A 36 9.512 -2.229 1.812 1.00 0.00 H new ATOM 0 HG13 ILE A 36 10.428 -1.270 2.958 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.811 -1.307 2.970 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.736 -1.686 1.498 1.00 0.00 H new ATOM 0 HG23 ILE A 36 12.703 -0.238 1.552 1.00 0.00 H new ATOM 0 HD11 ILE A 36 9.029 0.187 1.515 1.00 0.00 H new ATOM 0 HD12 ILE A 36 10.758 0.503 1.231 1.00 0.00 H new ATOM 0 HD13 ILE A 36 9.827 -0.471 0.067 1.00 0.00 H new ATOM 585 N GLN A 37 12.448 -4.193 -0.921 1.00 0.00 N ATOM 586 CA GLN A 37 13.486 -5.114 -1.458 1.00 0.00 C ATOM 587 C GLN A 37 14.042 -4.544 -2.765 1.00 0.00 C ATOM 588 O GLN A 37 15.161 -4.076 -2.823 1.00 0.00 O ATOM 589 CB GLN A 37 12.863 -6.486 -1.721 1.00 0.00 C ATOM 590 CG GLN A 37 13.894 -7.396 -2.390 1.00 0.00 C ATOM 591 CD GLN A 37 13.491 -8.857 -2.190 1.00 0.00 C ATOM 592 OE1 GLN A 37 12.336 -9.154 -1.956 1.00 0.00 O ATOM 593 NE2 GLN A 37 14.400 -9.789 -2.271 1.00 0.00 N ATOM 0 H GLN A 37 11.544 -4.624 -0.727 1.00 0.00 H new ATOM 0 HA GLN A 37 14.294 -5.217 -0.734 1.00 0.00 H new ATOM 0 HB2 GLN A 37 12.525 -6.929 -0.784 1.00 0.00 H new ATOM 0 HB3 GLN A 37 11.986 -6.382 -2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 37 13.960 -7.168 -3.454 1.00 0.00 H new ATOM 0 HG3 GLN A 37 14.882 -7.219 -1.964 1.00 0.00 H new ATOM 0 HE21 GLN A 37 15.369 -9.540 -2.467 1.00 0.00 H new ATOM 0 HE22 GLN A 37 14.141 -10.767 -2.138 1.00 0.00 H new ATOM 602 N LYS A 38 13.268 -4.582 -3.816 1.00 0.00 N ATOM 603 CA LYS A 38 13.751 -4.046 -5.116 1.00 0.00 C ATOM 604 C LYS A 38 13.807 -2.518 -5.049 1.00 0.00 C ATOM 605 O LYS A 38 13.118 -1.841 -5.786 1.00 0.00 O ATOM 606 CB LYS A 38 12.798 -4.474 -6.233 1.00 0.00 C ATOM 607 CG LYS A 38 13.310 -5.766 -6.872 1.00 0.00 C ATOM 608 CD LYS A 38 13.776 -5.480 -8.301 1.00 0.00 C ATOM 609 CE LYS A 38 12.597 -4.966 -9.129 1.00 0.00 C ATOM 610 NZ LYS A 38 12.178 -6.015 -10.101 1.00 0.00 N ATOM 0 H LYS A 38 12.321 -4.962 -3.828 1.00 0.00 H new ATOM 0 HA LYS A 38 14.747 -4.437 -5.321 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.796 -4.626 -5.832 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.725 -3.688 -6.985 1.00 0.00 H new ATOM 0 HG2 LYS A 38 14.133 -6.173 -6.285 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.521 -6.518 -6.879 1.00 0.00 H new ATOM 0 HD2 LYS A 38 14.578 -4.741 -8.292 1.00 0.00 H new ATOM 0 HD3 LYS A 38 14.182 -6.386 -8.751 1.00 0.00 H new ATOM 0 HE2 LYS A 38 11.764 -4.708 -8.475 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.880 -4.056 -9.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 11.376 -5.666 -10.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 12.973 -6.240 -10.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 11.892 -6.872 -9.585 1.00 0.00 H new