USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 315 hydrogens (6 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 NoAdj-H: A 0 SIN HO2 : A 0 SIN O2 : A 0 SIN C1 :(short bond) USER MOD NoAdj-H: A 1 ASP H1 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD NoAdj-H: A 1 ASP H2 : A 1 ASP N : A 0 SIN C4 :(NH2R) USER MOD Single : A 1 ASP N :NH3+ -165:sc= 0 (180deg=-0.0122) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= -1.32! USER MOD Single : A 21 SER OG : rot -27:sc= 0.671 USER MOD Single : A 22 ASN : amide:sc= -1.84! C(o=-1.8!,f=-2!) USER MOD Single : A 28 MET CE :methyl -118:sc= -3.68! (180deg=-5.92!) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -0.46 K(o=-0.46,f=-3.3!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 0 -17.466 3.001 -2.999 1.00 0.00 C HETATM 2 O1 SIN A 0 -17.715 3.353 -4.141 1.00 0.00 O HETATM 3 O2 SIN A 0 -18.284 2.998 -2.093 1.00 0.00 O HETATM 4 C2 SIN A 0 -16.031 2.581 -2.674 1.00 0.00 C HETATM 5 C3 SIN A 0 -15.529 1.606 -3.741 1.00 0.00 C HETATM 6 C4 SIN A 0 -14.204 2.114 -4.315 1.00 0.00 C HETATM 7 O3 SIN A 0 -13.226 2.257 -3.609 1.00 0.00 O HETATM 0 H32 SIN A 0 -15.394 0.615 -3.308 1.00 0.00 H new HETATM 0 H31 SIN A 0 -16.268 1.508 -4.536 1.00 0.00 H new HETATM 0 H22 SIN A 0 -15.385 3.458 -2.635 1.00 0.00 H new HETATM 0 H21 SIN A 0 -15.992 2.112 -1.691 1.00 0.00 H new ATOM 12 N ASP A 1 -14.132 2.268 -5.609 1.00 0.00 N ATOM 13 CA ASP A 1 -12.853 1.983 -6.315 1.00 0.00 C ATOM 14 C ASP A 1 -11.837 3.084 -6.004 1.00 0.00 C ATOM 15 O ASP A 1 -10.663 2.826 -5.827 1.00 0.00 O ATOM 16 CB ASP A 1 -13.105 1.937 -7.823 1.00 0.00 C ATOM 17 CG ASP A 1 -12.609 0.602 -8.383 1.00 0.00 C ATOM 18 OD1 ASP A 1 -12.986 -0.422 -7.838 1.00 0.00 O ATOM 19 OD2 ASP A 1 -11.861 0.627 -9.346 1.00 0.00 O ATOM 0 H3 ASP A 1 -14.726 1.414 -5.608 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.461 1.023 -5.979 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -14.169 2.057 -8.028 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.590 2.763 -8.314 1.00 0.00 H new ATOM 24 N TRP A 2 -12.276 4.311 -5.947 1.00 0.00 N ATOM 25 CA TRP A 2 -11.337 5.428 -5.659 1.00 0.00 C ATOM 26 C TRP A 2 -10.571 5.151 -4.367 1.00 0.00 C ATOM 27 O TRP A 2 -9.431 5.541 -4.217 1.00 0.00 O ATOM 28 CB TRP A 2 -12.116 6.731 -5.503 1.00 0.00 C ATOM 29 CG TRP A 2 -12.926 6.661 -4.254 1.00 0.00 C ATOM 30 CD1 TRP A 2 -14.065 5.958 -4.123 1.00 0.00 C ATOM 31 CD2 TRP A 2 -12.674 7.287 -2.965 1.00 0.00 C ATOM 32 NE1 TRP A 2 -14.545 6.120 -2.834 1.00 0.00 N ATOM 33 CE2 TRP A 2 -13.719 6.933 -2.081 1.00 0.00 C ATOM 34 CE3 TRP A 2 -11.652 8.124 -2.483 1.00 0.00 C ATOM 35 CZ2 TRP A 2 -13.746 7.396 -0.764 1.00 0.00 C ATOM 36 CZ3 TRP A 2 -11.676 8.592 -1.160 1.00 0.00 C ATOM 37 CH2 TRP A 2 -12.722 8.229 -0.302 1.00 0.00 C ATOM 0 H TRP A 2 -13.248 4.588 -6.088 1.00 0.00 H new ATOM 0 HA TRP A 2 -10.634 5.514 -6.488 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -11.431 7.578 -5.461 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -12.765 6.888 -6.365 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -14.529 5.364 -4.896 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -15.402 5.692 -2.484 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -10.841 8.409 -3.137 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -14.554 7.112 -0.105 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -10.885 9.234 -0.802 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.738 8.592 0.715 1.00 0.00 H new ATOM 48 N LEU A 3 -11.191 4.499 -3.424 1.00 0.00 N ATOM 49 CA LEU A 3 -10.495 4.222 -2.142 1.00 0.00 C ATOM 50 C LEU A 3 -9.197 3.466 -2.412 1.00 0.00 C ATOM 51 O LEU A 3 -8.198 3.695 -1.763 1.00 0.00 O ATOM 52 CB LEU A 3 -11.397 3.400 -1.228 1.00 0.00 C ATOM 53 CG LEU A 3 -11.540 4.136 0.101 1.00 0.00 C ATOM 54 CD1 LEU A 3 -12.887 4.855 0.149 1.00 0.00 C ATOM 55 CD2 LEU A 3 -11.449 3.135 1.251 1.00 0.00 C ATOM 0 H LEU A 3 -12.147 4.148 -3.487 1.00 0.00 H new ATOM 0 HA LEU A 3 -10.261 5.167 -1.651 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.374 3.257 -1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -10.972 2.409 -1.068 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.739 4.869 0.196 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.986 5.380 1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.946 5.573 -0.669 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.692 4.127 0.051 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -11.551 3.661 2.200 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.247 2.399 1.156 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -10.484 2.630 1.218 1.00 0.00 H new ATOM 67 N LYS A 4 -9.190 2.576 -3.368 1.00 0.00 N ATOM 68 CA LYS A 4 -7.932 1.838 -3.667 1.00 0.00 C ATOM 69 C LYS A 4 -6.794 2.855 -3.725 1.00 0.00 C ATOM 70 O LYS A 4 -5.707 2.624 -3.232 1.00 0.00 O ATOM 71 CB LYS A 4 -8.057 1.125 -5.015 1.00 0.00 C ATOM 72 CG LYS A 4 -7.583 -0.324 -4.874 1.00 0.00 C ATOM 73 CD LYS A 4 -8.791 -1.262 -4.914 1.00 0.00 C ATOM 74 CE LYS A 4 -8.740 -2.108 -6.188 1.00 0.00 C ATOM 75 NZ LYS A 4 -10.096 -2.164 -6.804 1.00 0.00 N ATOM 0 H LYS A 4 -9.992 2.331 -3.948 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.737 1.092 -2.897 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -9.092 1.148 -5.356 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -7.462 1.642 -5.768 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -6.890 -0.571 -5.679 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.041 -0.451 -3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -8.792 -1.908 -4.036 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -9.715 -0.684 -4.886 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.027 -1.680 -6.893 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.393 -3.115 -5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.061 -2.739 -7.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -10.765 -2.591 -6.132 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.410 -1.201 -7.041 1.00 0.00 H new ATOM 89 N ALA A 5 -7.055 3.995 -4.307 1.00 0.00 N ATOM 90 CA ALA A 5 -6.015 5.054 -4.382 1.00 0.00 C ATOM 91 C ALA A 5 -5.796 5.612 -2.973 1.00 0.00 C ATOM 92 O ALA A 5 -4.684 5.873 -2.559 1.00 0.00 O ATOM 93 CB ALA A 5 -6.496 6.171 -5.313 1.00 0.00 C ATOM 0 H ALA A 5 -7.949 4.236 -4.735 1.00 0.00 H new ATOM 0 HA ALA A 5 -5.082 4.646 -4.771 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -5.735 6.950 -5.370 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.674 5.764 -6.308 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.421 6.596 -4.924 1.00 0.00 H new ATOM 99 N ARG A 6 -6.859 5.784 -2.232 1.00 0.00 N ATOM 100 CA ARG A 6 -6.733 6.308 -0.842 1.00 0.00 C ATOM 101 C ARG A 6 -5.711 5.463 -0.076 1.00 0.00 C ATOM 102 O ARG A 6 -4.992 5.953 0.771 1.00 0.00 O ATOM 103 CB ARG A 6 -8.089 6.203 -0.135 1.00 0.00 C ATOM 104 CG ARG A 6 -8.969 7.405 -0.493 1.00 0.00 C ATOM 105 CD ARG A 6 -8.782 8.503 0.555 1.00 0.00 C ATOM 106 NE ARG A 6 -7.589 9.326 0.206 1.00 0.00 N ATOM 107 CZ ARG A 6 -6.895 9.901 1.150 1.00 0.00 C ATOM 108 NH1 ARG A 6 -6.429 9.192 2.142 1.00 0.00 N ATOM 109 NH2 ARG A 6 -6.667 11.185 1.102 1.00 0.00 N ATOM 0 H ARG A 6 -7.813 5.583 -2.532 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.410 7.349 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -8.588 5.279 -0.426 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -7.942 6.160 0.944 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -8.705 7.782 -1.481 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.015 7.103 -0.536 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -9.671 9.133 0.600 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.655 8.060 1.543 1.00 0.00 H new ATOM 0 HE ARG A 6 -7.315 9.440 -0.770 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -6.607 8.188 2.179 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -5.887 9.642 2.880 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -7.031 11.739 0.327 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.125 11.635 1.840 1.00 0.00 H new ATOM 123 N VAL A 7 -5.659 4.190 -0.363 1.00 0.00 N ATOM 124 CA VAL A 7 -4.710 3.294 0.344 1.00 0.00 C ATOM 125 C VAL A 7 -3.326 3.378 -0.304 1.00 0.00 C ATOM 126 O VAL A 7 -2.314 3.221 0.349 1.00 0.00 O ATOM 127 CB VAL A 7 -5.228 1.858 0.251 1.00 0.00 C ATOM 128 CG1 VAL A 7 -4.626 1.019 1.377 1.00 0.00 C ATOM 129 CG2 VAL A 7 -6.754 1.858 0.376 1.00 0.00 C ATOM 0 H VAL A 7 -6.241 3.732 -1.065 1.00 0.00 H new ATOM 0 HA VAL A 7 -4.630 3.599 1.387 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.940 1.432 -0.710 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.997 -0.003 1.307 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -3.540 1.017 1.289 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -4.911 1.444 2.340 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.124 0.835 0.310 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -7.040 2.286 1.337 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -7.185 2.453 -0.429 1.00 0.00 H new ATOM 139 N GLU A 8 -3.274 3.618 -1.585 1.00 0.00 N ATOM 140 CA GLU A 8 -1.955 3.702 -2.273 1.00 0.00 C ATOM 141 C GLU A 8 -1.156 4.882 -1.716 1.00 0.00 C ATOM 142 O GLU A 8 -0.080 4.716 -1.177 1.00 0.00 O ATOM 143 CB GLU A 8 -2.177 3.898 -3.775 1.00 0.00 C ATOM 144 CG GLU A 8 -2.652 2.583 -4.395 1.00 0.00 C ATOM 145 CD GLU A 8 -1.691 2.168 -5.511 1.00 0.00 C ATOM 146 OE1 GLU A 8 -0.549 1.869 -5.202 1.00 0.00 O ATOM 147 OE2 GLU A 8 -2.114 2.155 -6.655 1.00 0.00 O ATOM 0 H GLU A 8 -4.087 3.759 -2.185 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.399 2.780 -2.103 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.916 4.681 -3.945 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.252 4.224 -4.251 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.698 1.805 -3.633 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -3.660 2.700 -4.793 1.00 0.00 H new ATOM 154 N GLN A 9 -1.670 6.074 -1.846 1.00 0.00 N ATOM 155 CA GLN A 9 -0.935 7.261 -1.327 1.00 0.00 C ATOM 156 C GLN A 9 -0.500 7.007 0.118 1.00 0.00 C ATOM 157 O GLN A 9 0.560 7.427 0.539 1.00 0.00 O ATOM 158 CB GLN A 9 -1.846 8.489 -1.375 1.00 0.00 C ATOM 159 CG GLN A 9 -1.345 9.454 -2.451 1.00 0.00 C ATOM 160 CD GLN A 9 -2.501 10.341 -2.917 1.00 0.00 C ATOM 161 OE1 GLN A 9 -3.354 9.905 -3.664 1.00 0.00 O ATOM 162 NE2 GLN A 9 -2.566 11.577 -2.503 1.00 0.00 N ATOM 0 H GLN A 9 -2.566 6.277 -2.289 1.00 0.00 H new ATOM 0 HA GLN A 9 -0.054 7.436 -1.945 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -2.871 8.187 -1.591 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -1.858 8.984 -0.404 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -0.537 10.069 -2.055 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -0.938 8.896 -3.294 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -1.850 11.943 -1.876 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -3.333 12.177 -2.807 1.00 0.00 H new ATOM 171 N GLU A 10 -1.310 6.328 0.881 1.00 0.00 N ATOM 172 CA GLU A 10 -0.941 6.054 2.296 1.00 0.00 C ATOM 173 C GLU A 10 0.375 5.273 2.344 1.00 0.00 C ATOM 174 O GLU A 10 1.341 5.704 2.942 1.00 0.00 O ATOM 175 CB GLU A 10 -2.046 5.232 2.963 1.00 0.00 C ATOM 176 CG GLU A 10 -1.555 4.726 4.321 1.00 0.00 C ATOM 177 CD GLU A 10 -2.666 4.891 5.360 1.00 0.00 C ATOM 178 OE1 GLU A 10 -3.452 3.969 5.509 1.00 0.00 O ATOM 179 OE2 GLU A 10 -2.712 5.935 5.988 1.00 0.00 O ATOM 0 H GLU A 10 -2.211 5.951 0.586 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.820 6.999 2.826 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.940 5.842 3.092 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.322 4.391 2.327 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.265 3.678 4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.669 5.281 4.629 1.00 0.00 H new ATOM 186 N LEU A 11 0.420 4.125 1.726 1.00 0.00 N ATOM 187 CA LEU A 11 1.670 3.317 1.744 1.00 0.00 C ATOM 188 C LEU A 11 2.781 4.057 0.995 1.00 0.00 C ATOM 189 O LEU A 11 3.944 3.725 1.109 1.00 0.00 O ATOM 190 CB LEU A 11 1.413 1.965 1.075 1.00 0.00 C ATOM 191 CG LEU A 11 0.432 1.156 1.925 1.00 0.00 C ATOM 192 CD1 LEU A 11 -0.687 0.614 1.034 1.00 0.00 C ATOM 193 CD2 LEU A 11 1.169 -0.011 2.587 1.00 0.00 C ATOM 0 H LEU A 11 -0.356 3.712 1.209 1.00 0.00 H new ATOM 0 HA LEU A 11 1.980 3.160 2.777 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.008 2.113 0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.350 1.419 0.962 1.00 0.00 H new ATOM 0 HG LEU A 11 0.005 1.798 2.696 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.387 0.037 1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.213 1.445 0.564 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.260 -0.027 0.263 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.469 -0.587 3.192 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.598 -0.654 1.818 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.966 0.375 3.223 1.00 0.00 H new ATOM 205 N GLN A 12 2.438 5.059 0.231 1.00 0.00 N ATOM 206 CA GLN A 12 3.484 5.813 -0.518 1.00 0.00 C ATOM 207 C GLN A 12 4.492 6.397 0.472 1.00 0.00 C ATOM 208 O GLN A 12 5.689 6.294 0.288 1.00 0.00 O ATOM 209 CB GLN A 12 2.832 6.946 -1.314 1.00 0.00 C ATOM 210 CG GLN A 12 3.115 6.749 -2.805 1.00 0.00 C ATOM 211 CD GLN A 12 3.765 8.012 -3.373 1.00 0.00 C ATOM 212 OE1 GLN A 12 4.945 8.025 -3.664 1.00 0.00 O ATOM 213 NE2 GLN A 12 3.039 9.083 -3.546 1.00 0.00 N ATOM 0 H GLN A 12 1.482 5.387 0.093 1.00 0.00 H new ATOM 0 HA GLN A 12 3.995 5.140 -1.206 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.757 6.959 -1.135 1.00 0.00 H new ATOM 0 HB3 GLN A 12 3.221 7.909 -0.983 1.00 0.00 H new ATOM 0 HG2 GLN A 12 3.772 5.892 -2.951 1.00 0.00 H new ATOM 0 HG3 GLN A 12 2.188 6.534 -3.337 1.00 0.00 H new ATOM 0 HE21 GLN A 12 2.049 9.073 -3.302 1.00 0.00 H new ATOM 0 HE22 GLN A 12 3.462 9.930 -3.925 1.00 0.00 H new ATOM 222 N ALA A 13 4.020 7.009 1.523 1.00 0.00 N ATOM 223 CA ALA A 13 4.949 7.595 2.525 1.00 0.00 C ATOM 224 C ALA A 13 5.628 6.468 3.306 1.00 0.00 C ATOM 225 O ALA A 13 6.750 6.597 3.755 1.00 0.00 O ATOM 226 CB ALA A 13 4.155 8.479 3.485 1.00 0.00 C ATOM 0 H ALA A 13 3.028 7.128 1.730 1.00 0.00 H new ATOM 0 HA ALA A 13 5.708 8.193 2.021 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.830 8.912 4.223 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.668 9.278 2.926 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.400 7.879 3.992 1.00 0.00 H new ATOM 232 N LEU A 14 4.956 5.360 3.468 1.00 0.00 N ATOM 233 CA LEU A 14 5.561 4.223 4.217 1.00 0.00 C ATOM 234 C LEU A 14 6.815 3.742 3.485 1.00 0.00 C ATOM 235 O LEU A 14 7.797 3.367 4.094 1.00 0.00 O ATOM 236 CB LEU A 14 4.552 3.077 4.303 1.00 0.00 C ATOM 237 CG LEU A 14 4.429 2.613 5.754 1.00 0.00 C ATOM 238 CD1 LEU A 14 4.014 3.792 6.634 1.00 0.00 C ATOM 239 CD2 LEU A 14 3.370 1.512 5.848 1.00 0.00 C ATOM 0 H LEU A 14 4.014 5.194 3.114 1.00 0.00 H new ATOM 0 HA LEU A 14 5.828 4.550 5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.581 3.405 3.931 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.872 2.249 3.671 1.00 0.00 H new ATOM 0 HG LEU A 14 5.390 2.226 6.094 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.926 3.461 7.669 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.766 4.578 6.567 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.053 4.179 6.294 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.281 1.180 6.882 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.410 1.900 5.508 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.664 0.670 5.221 1.00 0.00 H new ATOM 251 N GLU A 15 6.789 3.752 2.181 1.00 0.00 N ATOM 252 CA GLU A 15 7.979 3.297 1.408 1.00 0.00 C ATOM 253 C GLU A 15 8.879 4.497 1.103 1.00 0.00 C ATOM 254 O GLU A 15 9.911 4.366 0.476 1.00 0.00 O ATOM 255 CB GLU A 15 7.519 2.659 0.095 1.00 0.00 C ATOM 256 CG GLU A 15 6.680 3.666 -0.693 1.00 0.00 C ATOM 257 CD GLU A 15 6.450 3.140 -2.111 1.00 0.00 C ATOM 258 OE1 GLU A 15 6.796 1.997 -2.362 1.00 0.00 O ATOM 259 OE2 GLU A 15 5.932 3.889 -2.922 1.00 0.00 O ATOM 0 H GLU A 15 5.995 4.056 1.617 1.00 0.00 H new ATOM 0 HA GLU A 15 8.535 2.565 1.994 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.383 2.349 -0.494 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.934 1.762 0.299 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.724 3.828 -0.194 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.188 4.630 -0.729 1.00 0.00 H new ATOM 266 N ALA A 16 8.497 5.666 1.540 1.00 0.00 N ATOM 267 CA ALA A 16 9.332 6.870 1.273 1.00 0.00 C ATOM 268 C ALA A 16 10.572 6.837 2.169 1.00 0.00 C ATOM 269 O ALA A 16 11.561 7.488 1.899 1.00 0.00 O ATOM 270 CB ALA A 16 8.519 8.131 1.572 1.00 0.00 C ATOM 0 H ALA A 16 7.643 5.839 2.070 1.00 0.00 H new ATOM 0 HA ALA A 16 9.639 6.876 0.227 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.130 9.012 1.377 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.635 8.154 0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.212 8.127 2.618 1.00 0.00 H new ATOM 276 N ARG A 17 10.527 6.082 3.232 1.00 0.00 N ATOM 277 CA ARG A 17 11.703 6.007 4.143 1.00 0.00 C ATOM 278 C ARG A 17 11.355 5.139 5.353 1.00 0.00 C ATOM 279 O ARG A 17 11.082 5.636 6.428 1.00 0.00 O ATOM 280 CB ARG A 17 12.079 7.414 4.612 1.00 0.00 C ATOM 281 CG ARG A 17 10.830 8.134 5.127 1.00 0.00 C ATOM 282 CD ARG A 17 11.154 9.611 5.362 1.00 0.00 C ATOM 283 NE ARG A 17 10.637 10.028 6.697 1.00 0.00 N ATOM 284 CZ ARG A 17 11.439 10.068 7.726 1.00 0.00 C ATOM 285 NH1 ARG A 17 11.812 8.961 8.306 1.00 0.00 N ATOM 286 NH2 ARG A 17 11.868 11.216 8.175 1.00 0.00 N ATOM 0 H ARG A 17 9.726 5.514 3.509 1.00 0.00 H new ATOM 0 HA ARG A 17 12.547 5.567 3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 17 12.829 7.357 5.400 1.00 0.00 H new ATOM 0 HB3 ARG A 17 12.522 7.976 3.790 1.00 0.00 H new ATOM 0 HG2 ARG A 17 10.019 8.039 4.405 1.00 0.00 H new ATOM 0 HG3 ARG A 17 10.488 7.674 6.054 1.00 0.00 H new ATOM 0 HD2 ARG A 17 12.231 9.770 5.311 1.00 0.00 H new ATOM 0 HD3 ARG A 17 10.704 10.222 4.579 1.00 0.00 H new ATOM 0 HE ARG A 17 9.655 10.282 6.806 1.00 0.00 H new ATOM 0 HH11 ARG A 17 11.477 8.064 7.955 1.00 0.00 H new ATOM 0 HH12 ARG A 17 12.439 8.993 9.110 1.00 0.00 H new ATOM 0 HH21 ARG A 17 11.577 12.082 7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 17 12.495 11.247 8.979 1.00 0.00 H new ATOM 300 N GLY A 18 11.362 3.844 5.187 1.00 0.00 N ATOM 301 CA GLY A 18 11.032 2.944 6.328 1.00 0.00 C ATOM 302 C GLY A 18 12.205 1.997 6.586 1.00 0.00 C ATOM 303 O GLY A 18 13.043 2.247 7.429 1.00 0.00 O ATOM 0 H GLY A 18 11.582 3.371 4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 18 10.823 3.533 7.221 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.131 2.372 6.105 1.00 0.00 H new ATOM 307 N THR A 19 12.273 0.909 5.867 1.00 0.00 N ATOM 308 CA THR A 19 13.395 -0.050 6.076 1.00 0.00 C ATOM 309 C THR A 19 13.239 -1.239 5.126 1.00 0.00 C ATOM 310 O THR A 19 12.563 -2.203 5.428 1.00 0.00 O ATOM 311 CB THR A 19 13.375 -0.551 7.522 1.00 0.00 C ATOM 312 OG1 THR A 19 12.204 -0.075 8.170 1.00 0.00 O ATOM 313 CG2 THR A 19 14.613 -0.041 8.260 1.00 0.00 C ATOM 0 H THR A 19 11.602 0.644 5.146 1.00 0.00 H new ATOM 0 HA THR A 19 14.341 0.453 5.876 1.00 0.00 H new ATOM 0 HB THR A 19 13.377 -1.641 7.528 1.00 0.00 H new ATOM 0 HG1 THR A 19 12.189 -0.396 9.096 1.00 0.00 H new ATOM 0 HG21 THR A 19 14.596 -0.399 9.289 1.00 0.00 H new ATOM 0 HG22 THR A 19 15.510 -0.409 7.762 1.00 0.00 H new ATOM 0 HG23 THR A 19 14.616 1.049 8.255 1.00 0.00 H new ATOM 321 N ASP A 20 13.864 -1.183 3.981 1.00 0.00 N ATOM 322 CA ASP A 20 13.756 -2.314 3.016 1.00 0.00 C ATOM 323 C ASP A 20 12.285 -2.579 2.687 1.00 0.00 C ATOM 324 O ASP A 20 11.793 -3.679 2.841 1.00 0.00 O ATOM 325 CB ASP A 20 14.371 -3.571 3.637 1.00 0.00 C ATOM 326 CG ASP A 20 15.747 -3.825 3.019 1.00 0.00 C ATOM 327 OD1 ASP A 20 15.799 -4.460 1.979 1.00 0.00 O ATOM 328 OD2 ASP A 20 16.725 -3.382 3.598 1.00 0.00 O ATOM 0 H ASP A 20 14.444 -0.403 3.672 1.00 0.00 H new ATOM 0 HA ASP A 20 14.288 -2.057 2.100 1.00 0.00 H new ATOM 0 HB2 ASP A 20 14.462 -3.449 4.716 1.00 0.00 H new ATOM 0 HB3 ASP A 20 13.720 -4.429 3.467 1.00 0.00 H new ATOM 333 N SER A 21 11.577 -1.582 2.232 1.00 0.00 N ATOM 334 CA SER A 21 10.146 -1.782 1.893 1.00 0.00 C ATOM 335 C SER A 21 10.006 -2.051 0.392 1.00 0.00 C ATOM 336 O SER A 21 8.918 -2.237 -0.115 1.00 0.00 O ATOM 337 CB SER A 21 9.351 -0.529 2.262 1.00 0.00 C ATOM 338 OG SER A 21 7.979 -0.738 1.956 1.00 0.00 O ATOM 0 H SER A 21 11.931 -0.637 2.081 1.00 0.00 H new ATOM 0 HA SER A 21 9.760 -2.634 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 21 9.470 -0.308 3.323 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.731 0.332 1.713 1.00 0.00 H new ATOM 0 HG SER A 21 7.902 -1.383 1.222 1.00 0.00 H new ATOM 344 N ASN A 22 11.099 -2.074 -0.323 1.00 0.00 N ATOM 345 CA ASN A 22 11.023 -2.332 -1.789 1.00 0.00 C ATOM 346 C ASN A 22 11.223 -3.824 -2.055 1.00 0.00 C ATOM 347 O ASN A 22 11.578 -4.232 -3.143 1.00 0.00 O ATOM 348 CB ASN A 22 12.111 -1.529 -2.506 1.00 0.00 C ATOM 349 CG ASN A 22 12.105 -1.872 -3.997 1.00 0.00 C ATOM 350 OD1 ASN A 22 11.246 -1.428 -4.731 1.00 0.00 O ATOM 351 ND2 ASN A 22 13.035 -2.652 -4.477 1.00 0.00 N ATOM 0 H ASN A 22 12.039 -1.926 0.044 1.00 0.00 H new ATOM 0 HA ASN A 22 10.045 -2.027 -2.163 1.00 0.00 H new ATOM 0 HB2 ASN A 22 11.940 -0.461 -2.368 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.087 -1.754 -2.075 1.00 0.00 H new ATOM 0 HD21 ASN A 22 13.040 -2.889 -5.469 1.00 0.00 H new ATOM 0 HD22 ASN A 22 13.757 -3.025 -3.860 1.00 0.00 H new ATOM 358 N ALA A 23 10.992 -4.640 -1.067 1.00 0.00 N ATOM 359 CA ALA A 23 11.160 -6.104 -1.253 1.00 0.00 C ATOM 360 C ALA A 23 9.831 -6.801 -0.963 1.00 0.00 C ATOM 361 O ALA A 23 9.421 -7.702 -1.667 1.00 0.00 O ATOM 362 CB ALA A 23 12.230 -6.619 -0.290 1.00 0.00 C ATOM 0 H ALA A 23 10.693 -4.354 -0.135 1.00 0.00 H new ATOM 0 HA ALA A 23 11.467 -6.313 -2.278 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.354 -7.693 -0.425 1.00 0.00 H new ATOM 0 HB2 ALA A 23 13.175 -6.116 -0.493 1.00 0.00 H new ATOM 0 HB3 ALA A 23 11.924 -6.416 0.736 1.00 0.00 H new ATOM 368 N GLU A 24 9.154 -6.385 0.072 1.00 0.00 N ATOM 369 CA GLU A 24 7.851 -7.010 0.416 1.00 0.00 C ATOM 370 C GLU A 24 6.774 -6.519 -0.554 1.00 0.00 C ATOM 371 O GLU A 24 5.627 -6.904 -0.465 1.00 0.00 O ATOM 372 CB GLU A 24 7.468 -6.619 1.844 1.00 0.00 C ATOM 373 CG GLU A 24 8.712 -6.660 2.732 1.00 0.00 C ATOM 374 CD GLU A 24 8.294 -6.615 4.203 1.00 0.00 C ATOM 375 OE1 GLU A 24 7.952 -7.659 4.733 1.00 0.00 O ATOM 376 OE2 GLU A 24 8.322 -5.537 4.773 1.00 0.00 O ATOM 0 H GLU A 24 9.451 -5.635 0.696 1.00 0.00 H new ATOM 0 HA GLU A 24 7.935 -8.094 0.342 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.033 -5.620 1.855 1.00 0.00 H new ATOM 0 HB3 GLU A 24 6.710 -7.301 2.229 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.283 -7.567 2.533 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.363 -5.816 2.502 1.00 0.00 H new ATOM 383 N LEU A 25 7.135 -5.669 -1.476 1.00 0.00 N ATOM 384 CA LEU A 25 6.132 -5.149 -2.448 1.00 0.00 C ATOM 385 C LEU A 25 5.236 -6.291 -2.936 1.00 0.00 C ATOM 386 O LEU A 25 4.085 -6.088 -3.267 1.00 0.00 O ATOM 387 CB LEU A 25 6.860 -4.523 -3.640 1.00 0.00 C ATOM 388 CG LEU A 25 7.290 -3.100 -3.279 1.00 0.00 C ATOM 389 CD1 LEU A 25 8.535 -2.719 -4.083 1.00 0.00 C ATOM 390 CD2 LEU A 25 6.155 -2.127 -3.607 1.00 0.00 C ATOM 0 H LEU A 25 8.083 -5.312 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 25 5.513 -4.396 -1.959 1.00 0.00 H new ATOM 0 HB2 LEU A 25 7.731 -5.122 -3.904 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.207 -4.508 -4.513 1.00 0.00 H new ATOM 0 HG LEU A 25 7.518 -3.050 -2.214 1.00 0.00 H new ATOM 0 HD11 LEU A 25 8.839 -1.705 -3.824 1.00 0.00 H new ATOM 0 HD12 LEU A 25 9.344 -3.411 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 25 8.310 -2.769 -5.148 1.00 0.00 H new ATOM 0 HD21 LEU A 25 6.460 -1.112 -3.350 1.00 0.00 H new ATOM 0 HD22 LEU A 25 5.927 -2.179 -4.672 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.268 -2.396 -3.033 1.00 0.00 H new ATOM 402 N ARG A 26 5.750 -7.490 -2.982 1.00 0.00 N ATOM 403 CA ARG A 26 4.916 -8.635 -3.450 1.00 0.00 C ATOM 404 C ARG A 26 3.820 -8.920 -2.421 1.00 0.00 C ATOM 405 O ARG A 26 2.644 -8.836 -2.714 1.00 0.00 O ATOM 406 CB ARG A 26 5.793 -9.880 -3.620 1.00 0.00 C ATOM 407 CG ARG A 26 7.069 -9.519 -4.386 1.00 0.00 C ATOM 408 CD ARG A 26 6.706 -8.969 -5.768 1.00 0.00 C ATOM 409 NE ARG A 26 7.593 -7.815 -6.089 1.00 0.00 N ATOM 410 CZ ARG A 26 7.398 -7.120 -7.178 1.00 0.00 C ATOM 411 NH1 ARG A 26 6.466 -7.470 -8.023 1.00 0.00 N ATOM 412 NH2 ARG A 26 8.141 -6.075 -7.425 1.00 0.00 N ATOM 0 H ARG A 26 6.706 -7.726 -2.717 1.00 0.00 H new ATOM 0 HA ARG A 26 4.462 -8.382 -4.408 1.00 0.00 H new ATOM 0 HB2 ARG A 26 6.049 -10.291 -2.643 1.00 0.00 H new ATOM 0 HB3 ARG A 26 5.243 -10.653 -4.157 1.00 0.00 H new ATOM 0 HG2 ARG A 26 7.641 -8.778 -3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.703 -10.399 -4.490 1.00 0.00 H new ATOM 0 HD2 ARG A 26 6.817 -9.748 -6.522 1.00 0.00 H new ATOM 0 HD3 ARG A 26 5.662 -8.655 -5.784 1.00 0.00 H new ATOM 0 HE ARG A 26 8.354 -7.567 -5.457 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.887 -8.288 -7.834 1.00 0.00 H new ATOM 0 HH12 ARG A 26 6.317 -6.925 -8.872 1.00 0.00 H new ATOM 0 HH21 ARG A 26 8.872 -5.802 -6.768 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.990 -5.531 -8.275 1.00 0.00 H new ATOM 426 N ALA A 27 4.195 -9.255 -1.216 1.00 0.00 N ATOM 427 CA ALA A 27 3.177 -9.543 -0.170 1.00 0.00 C ATOM 428 C ALA A 27 2.393 -8.268 0.152 1.00 0.00 C ATOM 429 O ALA A 27 1.411 -8.296 0.868 1.00 0.00 O ATOM 430 CB ALA A 27 3.874 -10.044 1.096 1.00 0.00 C ATOM 0 H ALA A 27 5.165 -9.341 -0.912 1.00 0.00 H new ATOM 0 HA ALA A 27 2.491 -10.307 -0.536 1.00 0.00 H new ATOM 0 HB1 ALA A 27 3.128 -10.255 1.863 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.429 -10.954 0.870 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.562 -9.280 1.459 1.00 0.00 H new ATOM 436 N MET A 28 2.818 -7.148 -0.368 1.00 0.00 N ATOM 437 CA MET A 28 2.098 -5.876 -0.088 1.00 0.00 C ATOM 438 C MET A 28 0.804 -5.830 -0.902 1.00 0.00 C ATOM 439 O MET A 28 -0.243 -5.475 -0.398 1.00 0.00 O ATOM 440 CB MET A 28 2.987 -4.692 -0.472 1.00 0.00 C ATOM 441 CG MET A 28 2.250 -3.384 -0.180 1.00 0.00 C ATOM 442 SD MET A 28 3.423 -2.159 0.451 1.00 0.00 S ATOM 443 CE MET A 28 4.265 -1.825 -1.116 1.00 0.00 C ATOM 0 H MET A 28 3.633 -7.061 -0.975 1.00 0.00 H new ATOM 0 HA MET A 28 1.859 -5.821 0.974 1.00 0.00 H new ATOM 0 HB2 MET A 28 3.921 -4.728 0.089 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.247 -4.747 -1.529 1.00 0.00 H new ATOM 0 HG2 MET A 28 1.773 -3.013 -1.087 1.00 0.00 H new ATOM 0 HG3 MET A 28 1.459 -3.555 0.550 1.00 0.00 H new ATOM 0 HE1 MET A 28 5.316 -2.101 -1.031 1.00 0.00 H new ATOM 0 HE2 MET A 28 3.800 -2.408 -1.911 1.00 0.00 H new ATOM 0 HE3 MET A 28 4.187 -0.764 -1.352 1.00 0.00 H new ATOM 453 N GLU A 29 0.863 -6.186 -2.158 1.00 0.00 N ATOM 454 CA GLU A 29 -0.371 -6.159 -2.992 1.00 0.00 C ATOM 455 C GLU A 29 -1.464 -6.971 -2.295 1.00 0.00 C ATOM 456 O GLU A 29 -2.628 -6.622 -2.327 1.00 0.00 O ATOM 457 CB GLU A 29 -0.077 -6.762 -4.370 1.00 0.00 C ATOM 458 CG GLU A 29 0.034 -8.285 -4.258 1.00 0.00 C ATOM 459 CD GLU A 29 0.800 -8.830 -5.466 1.00 0.00 C ATOM 460 OE1 GLU A 29 0.954 -8.094 -6.426 1.00 0.00 O ATOM 461 OE2 GLU A 29 1.220 -9.974 -5.409 1.00 0.00 O ATOM 0 H GLU A 29 1.708 -6.493 -2.639 1.00 0.00 H new ATOM 0 HA GLU A 29 -0.705 -5.129 -3.119 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -0.870 -6.497 -5.070 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.850 -6.349 -4.767 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.547 -8.556 -3.336 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.960 -8.731 -4.213 1.00 0.00 H new ATOM 468 N ALA A 30 -1.097 -8.049 -1.659 1.00 0.00 N ATOM 469 CA ALA A 30 -2.105 -8.881 -0.956 1.00 0.00 C ATOM 470 C ALA A 30 -2.761 -8.052 0.150 1.00 0.00 C ATOM 471 O ALA A 30 -3.969 -7.946 0.227 1.00 0.00 O ATOM 472 CB ALA A 30 -1.409 -10.096 -0.342 1.00 0.00 C ATOM 0 H ALA A 30 -0.137 -8.388 -1.598 1.00 0.00 H new ATOM 0 HA ALA A 30 -2.868 -9.214 -1.660 1.00 0.00 H new ATOM 0 HB1 ALA A 30 -2.143 -10.712 0.177 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.936 -10.681 -1.130 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.651 -9.762 0.366 1.00 0.00 H new ATOM 478 N LYS A 31 -1.972 -7.462 1.006 1.00 0.00 N ATOM 479 CA LYS A 31 -2.544 -6.638 2.105 1.00 0.00 C ATOM 480 C LYS A 31 -3.353 -5.484 1.508 1.00 0.00 C ATOM 481 O LYS A 31 -4.207 -4.912 2.156 1.00 0.00 O ATOM 482 CB LYS A 31 -1.408 -6.078 2.964 1.00 0.00 C ATOM 483 CG LYS A 31 -1.173 -6.999 4.163 1.00 0.00 C ATOM 484 CD LYS A 31 0.205 -6.714 4.765 1.00 0.00 C ATOM 485 CE LYS A 31 0.153 -6.914 6.280 1.00 0.00 C ATOM 486 NZ LYS A 31 0.153 -5.587 6.957 1.00 0.00 N ATOM 0 H LYS A 31 -0.954 -7.516 0.990 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.196 -7.255 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -0.497 -5.995 2.372 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.658 -5.074 3.307 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.948 -6.842 4.913 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.237 -8.042 3.852 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.950 -7.378 4.326 1.00 0.00 H new ATOM 0 HD3 LYS A 31 0.511 -5.694 4.533 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.742 -7.473 6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.010 -7.502 6.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 0.118 -5.723 7.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 1.019 -5.069 6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.678 -5.041 6.651 1.00 0.00 H new ATOM 500 N LEU A 32 -3.092 -5.138 0.277 1.00 0.00 N ATOM 501 CA LEU A 32 -3.845 -4.023 -0.360 1.00 0.00 C ATOM 502 C LEU A 32 -5.330 -4.388 -0.433 1.00 0.00 C ATOM 503 O LEU A 32 -6.179 -3.680 0.071 1.00 0.00 O ATOM 504 CB LEU A 32 -3.305 -3.783 -1.772 1.00 0.00 C ATOM 505 CG LEU A 32 -2.769 -2.354 -1.880 1.00 0.00 C ATOM 506 CD1 LEU A 32 -1.337 -2.302 -1.342 1.00 0.00 C ATOM 507 CD2 LEU A 32 -2.775 -1.918 -3.347 1.00 0.00 C ATOM 0 H LEU A 32 -2.389 -5.580 -0.315 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.723 -3.116 0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.513 -4.497 -1.996 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.095 -3.943 -2.506 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.401 -1.685 -1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.956 -1.284 -1.419 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.329 -2.614 -0.298 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.705 -2.971 -1.925 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.393 -0.900 -3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.142 -2.589 -3.928 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.794 -1.954 -3.733 1.00 0.00 H new ATOM 519 N LYS A 33 -5.650 -5.488 -1.059 1.00 0.00 N ATOM 520 CA LYS A 33 -7.077 -5.897 -1.167 1.00 0.00 C ATOM 521 C LYS A 33 -7.647 -6.152 0.230 1.00 0.00 C ATOM 522 O LYS A 33 -8.829 -5.993 0.467 1.00 0.00 O ATOM 523 CB LYS A 33 -7.179 -7.178 -1.997 1.00 0.00 C ATOM 524 CG LYS A 33 -6.639 -6.921 -3.405 1.00 0.00 C ATOM 525 CD LYS A 33 -6.598 -8.238 -4.182 1.00 0.00 C ATOM 526 CE LYS A 33 -6.550 -7.944 -5.683 1.00 0.00 C ATOM 527 NZ LYS A 33 -7.817 -8.403 -6.318 1.00 0.00 N ATOM 0 H LYS A 33 -4.983 -6.121 -1.500 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.644 -5.101 -1.650 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -6.613 -7.978 -1.520 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.217 -7.508 -2.049 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.272 -6.200 -3.923 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -5.641 -6.487 -3.350 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -5.725 -8.820 -3.887 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -7.476 -8.839 -3.946 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -6.412 -6.876 -5.851 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -5.698 -8.451 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -7.786 -8.204 -7.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -7.930 -9.426 -6.168 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -8.621 -7.900 -5.891 1.00 0.00 H new ATOM 541 N ALA A 34 -6.820 -6.549 1.158 1.00 0.00 N ATOM 542 CA ALA A 34 -7.320 -6.815 2.536 1.00 0.00 C ATOM 543 C ALA A 34 -7.852 -5.516 3.146 1.00 0.00 C ATOM 544 O ALA A 34 -8.924 -5.481 3.717 1.00 0.00 O ATOM 545 CB ALA A 34 -6.177 -7.354 3.399 1.00 0.00 C ATOM 0 H ALA A 34 -5.821 -6.700 1.022 1.00 0.00 H new ATOM 0 HA ALA A 34 -8.122 -7.552 2.495 1.00 0.00 H new ATOM 0 HB1 ALA A 34 -6.543 -7.549 4.407 1.00 0.00 H new ATOM 0 HB2 ALA A 34 -5.799 -8.280 2.965 1.00 0.00 H new ATOM 0 HB3 ALA A 34 -5.374 -6.618 3.440 1.00 0.00 H new ATOM 551 N GLU A 35 -7.112 -4.447 3.029 1.00 0.00 N ATOM 552 CA GLU A 35 -7.578 -3.153 3.601 1.00 0.00 C ATOM 553 C GLU A 35 -8.855 -2.707 2.884 1.00 0.00 C ATOM 554 O GLU A 35 -9.894 -2.544 3.492 1.00 0.00 O ATOM 555 CB GLU A 35 -6.490 -2.093 3.415 1.00 0.00 C ATOM 556 CG GLU A 35 -5.746 -1.887 4.736 1.00 0.00 C ATOM 557 CD GLU A 35 -4.238 -1.947 4.487 1.00 0.00 C ATOM 558 OE1 GLU A 35 -3.792 -2.925 3.908 1.00 0.00 O ATOM 559 OE2 GLU A 35 -3.554 -1.016 4.878 1.00 0.00 O ATOM 0 H GLU A 35 -6.206 -4.414 2.562 1.00 0.00 H new ATOM 0 HA GLU A 35 -7.785 -3.279 4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -5.793 -2.405 2.638 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -6.935 -1.154 3.086 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -6.015 -0.925 5.171 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -6.038 -2.654 5.453 1.00 0.00 H new ATOM 566 N ILE A 36 -8.786 -2.508 1.596 1.00 0.00 N ATOM 567 CA ILE A 36 -9.994 -2.072 0.841 1.00 0.00 C ATOM 568 C ILE A 36 -11.133 -3.066 1.079 1.00 0.00 C ATOM 569 O ILE A 36 -12.295 -2.741 0.936 1.00 0.00 O ATOM 570 CB ILE A 36 -9.670 -2.017 -0.652 1.00 0.00 C ATOM 571 CG1 ILE A 36 -8.865 -3.253 -1.042 1.00 0.00 C ATOM 572 CG2 ILE A 36 -8.854 -0.760 -0.955 1.00 0.00 C ATOM 573 CD1 ILE A 36 -9.659 -4.069 -2.065 1.00 0.00 C ATOM 0 H ILE A 36 -7.944 -2.629 1.034 1.00 0.00 H new ATOM 0 HA ILE A 36 -10.298 -1.083 1.184 1.00 0.00 H new ATOM 0 HB ILE A 36 -10.598 -1.991 -1.223 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -7.903 -2.958 -1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -8.655 -3.858 -0.160 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -8.624 -0.723 -2.020 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -9.429 0.123 -0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -7.926 -0.782 -0.384 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -9.088 -4.954 -2.347 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -10.609 -4.375 -1.628 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -9.846 -3.460 -2.950 1.00 0.00 H new ATOM 585 N GLN A 37 -10.808 -4.277 1.438 1.00 0.00 N ATOM 586 CA GLN A 37 -11.869 -5.294 1.684 1.00 0.00 C ATOM 587 C GLN A 37 -13.006 -4.665 2.493 1.00 0.00 C ATOM 588 O GLN A 37 -14.169 -4.912 2.242 1.00 0.00 O ATOM 589 CB GLN A 37 -11.277 -6.467 2.468 1.00 0.00 C ATOM 590 CG GLN A 37 -12.353 -7.532 2.687 1.00 0.00 C ATOM 591 CD GLN A 37 -11.946 -8.825 1.977 1.00 0.00 C ATOM 592 OE1 GLN A 37 -11.013 -8.836 1.199 1.00 0.00 O ATOM 593 NE2 GLN A 37 -12.612 -9.922 2.213 1.00 0.00 N ATOM 0 H GLN A 37 -9.852 -4.607 1.572 1.00 0.00 H new ATOM 0 HA GLN A 37 -12.257 -5.650 0.730 1.00 0.00 H new ATOM 0 HB2 GLN A 37 -10.434 -6.893 1.924 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -10.894 -6.120 3.428 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -12.485 -7.716 3.753 1.00 0.00 H new ATOM 0 HG3 GLN A 37 -13.311 -7.180 2.303 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -13.395 -9.913 2.866 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -12.349 -10.789 1.744 1.00 0.00 H new ATOM 602 N LYS A 38 -12.680 -3.853 3.462 1.00 0.00 N ATOM 603 CA LYS A 38 -13.744 -3.211 4.284 1.00 0.00 C ATOM 604 C LYS A 38 -14.848 -2.684 3.366 1.00 0.00 C ATOM 605 O LYS A 38 -16.006 -3.008 3.539 1.00 0.00 O ATOM 606 CB LYS A 38 -13.146 -2.048 5.077 1.00 0.00 C ATOM 607 CG LYS A 38 -14.161 -1.562 6.114 1.00 0.00 C ATOM 608 CD LYS A 38 -13.503 -1.522 7.494 1.00 0.00 C ATOM 609 CE LYS A 38 -14.456 -2.118 8.533 1.00 0.00 C ATOM 610 NZ LYS A 38 -13.887 -1.926 9.897 1.00 0.00 N ATOM 0 H LYS A 38 -11.724 -3.607 3.719 1.00 0.00 H new ATOM 0 HA LYS A 38 -14.161 -3.945 4.974 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.228 -2.365 5.572 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -12.880 -1.233 4.403 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -14.525 -0.571 5.845 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -15.025 -2.226 6.131 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.568 -2.082 7.479 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -13.255 -0.495 7.760 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -15.432 -1.638 8.464 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -14.608 -3.179 8.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.534 -2.331 10.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -12.965 -2.403 9.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.764 -0.910 10.082 1.00 0.00 H new HETATM 624 N NH2 A 39 -14.538 -1.859 2.404 1.00 0.00 N TER 627 NH2 A 39