USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 469 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 40 GLN :FLIP amide:sc= -0.249 X(o=-0.39,f=-0.35) USER MOD Set 1.2: A 43 ASN :FLIP amide:sc= -0.0992 F(o=-0.86,f=-0.35) USER MOD Set 2.1: A 21 ASN :FLIP amide:sc= -1.03 F(o=-4.7,f=-4.1) USER MOD Set 2.2: A 52 ASN : amide:sc= -3.1! C(o=-4.1!,f=-4.7!) USER MOD Single : A 1 VAL N :NH3+ 152:sc= -0.481 (180deg=-0.781) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.0202 K(o=-0.02,f=-0.84) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 MET CE :methyl 168:sc= -10.1! (180deg=-10.7!) USER MOD Single : A 23 ASN : amide:sc= -2.82! C(o=-2.8!,f=-9!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.479 F(o=-1.5,f=-0.48) USER MOD Single : A 32 ASN : amide:sc= 0.176 K(o=0.18,f=-2.1!) USER MOD Single : A 33 SER OG : rot 67:sc= 0.906 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= -1.29 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 GLN : amide:sc= -4.55! C(o=-4.6!,f=-7.3!) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -4.867 -20.699 13.933 1.00 0.00 N ATOM 2 CA VAL A 1 -5.011 -19.604 12.928 1.00 0.00 C ATOM 3 C VAL A 1 -3.966 -18.524 13.202 1.00 0.00 C ATOM 4 O VAL A 1 -3.526 -18.348 14.341 1.00 0.00 O ATOM 5 CB VAL A 1 -6.428 -19.004 13.007 1.00 0.00 C ATOM 6 CG1 VAL A 1 -7.450 -20.011 12.462 1.00 0.00 C ATOM 7 CG2 VAL A 1 -6.781 -18.656 14.464 1.00 0.00 C ATOM 0 H1 VAL A 1 -5.787 -21.163 14.075 1.00 0.00 H new ATOM 0 H2 VAL A 1 -4.177 -21.397 13.589 1.00 0.00 H new ATOM 0 H3 VAL A 1 -4.537 -20.301 14.835 1.00 0.00 H new ATOM 0 HA VAL A 1 -4.857 -20.006 11.927 1.00 0.00 H new ATOM 0 HB VAL A 1 -6.455 -18.094 12.407 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.450 -19.582 12.520 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -7.214 -20.243 11.423 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -7.412 -20.925 13.055 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.785 -18.233 14.504 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -6.743 -19.559 15.073 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -6.065 -17.929 14.848 1.00 0.00 H new ATOM 19 N ASP A 2 -3.577 -17.805 12.147 1.00 0.00 N ATOM 20 CA ASP A 2 -2.584 -16.738 12.266 1.00 0.00 C ATOM 21 C ASP A 2 -2.899 -15.601 11.296 1.00 0.00 C ATOM 22 O ASP A 2 -3.391 -15.835 10.189 1.00 0.00 O ATOM 23 CB ASP A 2 -1.183 -17.288 11.973 1.00 0.00 C ATOM 24 CG ASP A 2 -0.131 -16.209 12.238 1.00 0.00 C ATOM 25 OD1 ASP A 2 0.318 -16.112 13.367 1.00 0.00 O ATOM 26 OD2 ASP A 2 0.205 -15.493 11.309 1.00 0.00 O ATOM 0 H ASP A 2 -3.935 -17.943 11.202 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.616 -16.352 13.285 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -0.987 -18.159 12.598 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -1.123 -17.619 10.936 1.00 0.00 H new ATOM 31 N ASN A 3 -2.596 -14.373 11.721 1.00 0.00 N ATOM 32 CA ASN A 3 -2.831 -13.191 10.894 1.00 0.00 C ATOM 33 C ASN A 3 -1.504 -12.632 10.390 1.00 0.00 C ATOM 34 O ASN A 3 -0.861 -11.820 11.061 1.00 0.00 O ATOM 35 CB ASN A 3 -3.571 -12.122 11.706 1.00 0.00 C ATOM 36 CG ASN A 3 -4.912 -12.663 12.200 1.00 0.00 C ATOM 37 OD1 ASN A 3 -5.643 -13.304 11.445 1.00 0.00 O ATOM 38 ND2 ASN A 3 -5.277 -12.443 13.432 1.00 0.00 N ATOM 0 H ASN A 3 -2.187 -14.172 12.634 1.00 0.00 H new ATOM 0 HA ASN A 3 -3.443 -13.476 10.039 1.00 0.00 H new ATOM 0 HB2 ASN A 3 -2.961 -11.814 12.555 1.00 0.00 H new ATOM 0 HB3 ASN A 3 -3.733 -11.236 11.091 1.00 0.00 H new ATOM 0 HD21 ASN A 3 -6.169 -12.802 13.771 1.00 0.00 H new ATOM 0 HD22 ASN A 3 -4.670 -11.912 14.057 1.00 0.00 H new ATOM 45 N LYS A 4 -1.102 -13.079 9.203 1.00 0.00 N ATOM 46 CA LYS A 4 0.153 -12.630 8.601 1.00 0.00 C ATOM 47 C LYS A 4 -0.033 -11.289 7.902 1.00 0.00 C ATOM 48 O LYS A 4 0.872 -10.796 7.223 1.00 0.00 O ATOM 49 CB LYS A 4 0.645 -13.672 7.593 1.00 0.00 C ATOM 50 CG LYS A 4 0.740 -15.033 8.285 1.00 0.00 C ATOM 51 CD LYS A 4 1.270 -16.085 7.310 1.00 0.00 C ATOM 52 CE LYS A 4 1.154 -17.468 7.957 1.00 0.00 C ATOM 53 NZ LYS A 4 -0.225 -18.000 7.753 1.00 0.00 N ATOM 0 H LYS A 4 -1.624 -13.750 8.639 1.00 0.00 H new ATOM 0 HA LYS A 4 0.892 -12.509 9.393 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.039 -13.728 6.746 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.619 -13.382 7.198 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.399 -14.964 9.150 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.241 -15.331 8.655 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.703 -16.056 6.380 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.309 -15.874 7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.886 -18.148 7.520 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.376 -17.402 9.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.303 -18.939 8.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.914 -17.355 8.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.420 -18.077 6.734 1.00 0.00 H new ATOM 67 N PHE A 5 -1.223 -10.721 8.063 1.00 0.00 N ATOM 68 CA PHE A 5 -1.561 -9.452 7.440 1.00 0.00 C ATOM 69 C PHE A 5 -0.550 -8.370 7.773 1.00 0.00 C ATOM 70 O PHE A 5 0.001 -7.735 6.885 1.00 0.00 O ATOM 71 CB PHE A 5 -2.882 -8.943 8.004 1.00 0.00 C ATOM 72 CG PHE A 5 -4.079 -9.596 7.365 1.00 0.00 C ATOM 73 CD1 PHE A 5 -4.131 -10.986 7.185 1.00 0.00 C ATOM 74 CD2 PHE A 5 -5.161 -8.795 6.977 1.00 0.00 C ATOM 75 CE1 PHE A 5 -5.269 -11.565 6.611 1.00 0.00 C ATOM 76 CE2 PHE A 5 -6.291 -9.373 6.404 1.00 0.00 C ATOM 77 CZ PHE A 5 -6.349 -10.755 6.220 1.00 0.00 C ATOM 0 H PHE A 5 -1.973 -11.125 8.624 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.595 -9.635 6.366 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -2.906 -9.123 9.079 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.942 -7.864 7.860 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -3.299 -11.605 7.487 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -5.119 -7.726 7.123 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -5.317 -12.634 6.469 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -7.122 -8.752 6.102 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.226 -11.203 5.776 1.00 0.00 H new ATOM 87 N ASN A 6 -0.363 -8.143 9.071 1.00 0.00 N ATOM 88 CA ASN A 6 0.523 -7.090 9.540 1.00 0.00 C ATOM 89 C ASN A 6 1.921 -7.211 8.971 1.00 0.00 C ATOM 90 O ASN A 6 2.468 -6.227 8.497 1.00 0.00 O ATOM 91 CB ASN A 6 0.604 -7.125 11.062 1.00 0.00 C ATOM 92 CG ASN A 6 -0.777 -6.900 11.675 1.00 0.00 C ATOM 93 OD1 ASN A 6 -1.537 -6.047 11.211 1.00 0.00 O ATOM 94 ND2 ASN A 6 -1.150 -7.619 12.696 1.00 0.00 N ATOM 0 H ASN A 6 -0.815 -8.676 9.814 1.00 0.00 H new ATOM 0 HA ASN A 6 0.103 -6.144 9.197 1.00 0.00 H new ATOM 0 HB2 ASN A 6 1.002 -8.086 11.389 1.00 0.00 H new ATOM 0 HB3 ASN A 6 1.294 -6.358 11.413 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -2.071 -7.476 13.111 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -0.521 -8.325 13.080 1.00 0.00 H new ATOM 101 N LYS A 7 2.491 -8.412 9.007 1.00 0.00 N ATOM 102 CA LYS A 7 3.834 -8.617 8.490 1.00 0.00 C ATOM 103 C LYS A 7 3.903 -8.245 7.017 1.00 0.00 C ATOM 104 O LYS A 7 4.852 -7.596 6.580 1.00 0.00 O ATOM 105 CB LYS A 7 4.256 -10.071 8.708 1.00 0.00 C ATOM 106 CG LYS A 7 5.687 -10.310 8.189 1.00 0.00 C ATOM 107 CD LYS A 7 6.713 -9.598 9.091 1.00 0.00 C ATOM 108 CE LYS A 7 7.167 -8.285 8.442 1.00 0.00 C ATOM 109 NZ LYS A 7 8.383 -7.780 9.137 1.00 0.00 N ATOM 0 H LYS A 7 2.047 -9.248 9.385 1.00 0.00 H new ATOM 0 HA LYS A 7 4.525 -7.969 9.029 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.204 -10.314 9.769 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.562 -10.737 8.194 1.00 0.00 H new ATOM 0 HG2 LYS A 7 5.897 -11.379 8.163 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.776 -9.943 7.167 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.272 -9.396 10.067 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.573 -10.246 9.258 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.380 -8.444 7.385 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.369 -7.544 8.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 8.690 -6.890 8.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 8.165 -7.613 10.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.144 -8.485 9.061 1.00 0.00 H new ATOM 123 N GLU A 8 2.879 -8.630 6.266 1.00 0.00 N ATOM 124 CA GLU A 8 2.824 -8.307 4.849 1.00 0.00 C ATOM 125 C GLU A 8 2.528 -6.820 4.679 1.00 0.00 C ATOM 126 O GLU A 8 3.040 -6.163 3.771 1.00 0.00 O ATOM 127 CB GLU A 8 1.729 -9.157 4.199 1.00 0.00 C ATOM 128 CG GLU A 8 1.720 -8.935 2.684 1.00 0.00 C ATOM 129 CD GLU A 8 3.002 -9.460 2.021 1.00 0.00 C ATOM 130 OE1 GLU A 8 3.561 -10.433 2.507 1.00 0.00 O ATOM 131 OE2 GLU A 8 3.406 -8.874 1.029 1.00 0.00 O ATOM 0 H GLU A 8 2.081 -9.163 6.613 1.00 0.00 H new ATOM 0 HA GLU A 8 3.778 -8.523 4.369 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.898 -10.211 4.419 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.758 -8.895 4.618 1.00 0.00 H new ATOM 0 HG2 GLU A 8 0.855 -9.436 2.249 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.612 -7.871 2.474 1.00 0.00 H new ATOM 138 N ARG A 9 1.697 -6.318 5.582 1.00 0.00 N ATOM 139 CA ARG A 9 1.291 -4.932 5.604 1.00 0.00 C ATOM 140 C ARG A 9 2.435 -4.012 5.982 1.00 0.00 C ATOM 141 O ARG A 9 2.482 -2.902 5.506 1.00 0.00 O ATOM 142 CB ARG A 9 0.114 -4.739 6.565 1.00 0.00 C ATOM 143 CG ARG A 9 -1.163 -5.276 5.905 1.00 0.00 C ATOM 144 CD ARG A 9 -2.299 -5.397 6.925 1.00 0.00 C ATOM 145 NE ARG A 9 -2.899 -4.089 7.186 1.00 0.00 N ATOM 146 CZ ARG A 9 -2.311 -3.200 7.979 1.00 0.00 C ATOM 147 NH1 ARG A 9 -2.107 -3.479 9.235 1.00 0.00 N ATOM 148 NH2 ARG A 9 -1.936 -2.050 7.497 1.00 0.00 N ATOM 0 H ARG A 9 1.283 -6.876 6.329 1.00 0.00 H new ATOM 0 HA ARG A 9 0.978 -4.666 4.594 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.303 -5.263 7.502 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.004 -3.683 6.809 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -1.465 -4.611 5.096 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.964 -6.251 5.460 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -3.059 -6.083 6.551 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.917 -5.820 7.854 1.00 0.00 H new ATOM 0 HE ARG A 9 -3.790 -3.854 6.749 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -2.399 -4.381 9.611 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -1.655 -2.795 9.842 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -2.094 -1.834 6.513 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -1.484 -1.366 8.104 1.00 0.00 H new ATOM 162 N VAL A 10 3.345 -4.469 6.847 1.00 0.00 N ATOM 163 CA VAL A 10 4.474 -3.628 7.267 1.00 0.00 C ATOM 164 C VAL A 10 5.307 -3.316 6.056 1.00 0.00 C ATOM 165 O VAL A 10 5.706 -2.180 5.797 1.00 0.00 O ATOM 166 CB VAL A 10 5.419 -4.333 8.259 1.00 0.00 C ATOM 167 CG1 VAL A 10 6.466 -3.317 8.758 1.00 0.00 C ATOM 168 CG2 VAL A 10 4.657 -4.928 9.446 1.00 0.00 C ATOM 0 H VAL A 10 3.326 -5.399 7.265 1.00 0.00 H new ATOM 0 HA VAL A 10 4.047 -2.747 7.747 1.00 0.00 H new ATOM 0 HB VAL A 10 5.909 -5.159 7.743 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.141 -3.805 9.461 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.037 -2.938 7.911 1.00 0.00 H new ATOM 0 HG13 VAL A 10 5.961 -2.489 9.255 1.00 0.00 H new ATOM 0 HG21 VAL A 10 5.360 -5.416 10.122 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.134 -4.133 9.978 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.934 -5.659 9.085 1.00 0.00 H new ATOM 178 N ILE A 11 5.570 -4.378 5.337 1.00 0.00 N ATOM 179 CA ILE A 11 6.356 -4.320 4.146 1.00 0.00 C ATOM 180 C ILE A 11 5.657 -3.442 3.125 1.00 0.00 C ATOM 181 O ILE A 11 6.260 -2.563 2.521 1.00 0.00 O ATOM 182 CB ILE A 11 6.487 -5.747 3.610 1.00 0.00 C ATOM 183 CG1 ILE A 11 7.150 -6.642 4.677 1.00 0.00 C ATOM 184 CG2 ILE A 11 7.318 -5.754 2.328 1.00 0.00 C ATOM 185 CD1 ILE A 11 6.972 -8.113 4.287 1.00 0.00 C ATOM 0 H ILE A 11 5.238 -5.314 5.571 1.00 0.00 H new ATOM 0 HA ILE A 11 7.341 -3.900 4.348 1.00 0.00 H new ATOM 0 HB ILE A 11 5.494 -6.136 3.383 1.00 0.00 H new ATOM 0 HG12 ILE A 11 8.210 -6.402 4.762 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.702 -6.456 5.653 1.00 0.00 H new ATOM 0 HG21 ILE A 11 7.404 -6.775 1.956 1.00 0.00 H new ATOM 0 HG22 ILE A 11 6.831 -5.133 1.576 1.00 0.00 H new ATOM 0 HG23 ILE A 11 8.312 -5.359 2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 11 7.440 -8.748 5.039 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.909 -8.347 4.225 1.00 0.00 H new ATOM 0 HD13 ILE A 11 7.440 -8.292 3.319 1.00 0.00 H new ATOM 197 N ALA A 12 4.378 -3.724 2.947 1.00 0.00 N ATOM 198 CA ALA A 12 3.545 -3.020 1.990 1.00 0.00 C ATOM 199 C ALA A 12 3.237 -1.583 2.386 1.00 0.00 C ATOM 200 O ALA A 12 3.377 -0.677 1.569 1.00 0.00 O ATOM 201 CB ALA A 12 2.256 -3.789 1.868 1.00 0.00 C ATOM 0 H ALA A 12 3.886 -4.452 3.466 1.00 0.00 H new ATOM 0 HA ALA A 12 4.089 -2.962 1.047 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.600 -3.289 1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.467 -4.800 1.520 1.00 0.00 H new ATOM 0 HB3 ALA A 12 1.766 -3.835 2.841 1.00 0.00 H new ATOM 207 N ILE A 13 2.829 -1.368 3.634 1.00 0.00 N ATOM 208 CA ILE A 13 2.534 -0.029 4.099 1.00 0.00 C ATOM 209 C ILE A 13 3.805 0.782 3.999 1.00 0.00 C ATOM 210 O ILE A 13 3.794 1.940 3.622 1.00 0.00 O ATOM 211 CB ILE A 13 2.032 -0.053 5.556 1.00 0.00 C ATOM 212 CG1 ILE A 13 1.468 1.336 5.911 1.00 0.00 C ATOM 213 CG2 ILE A 13 3.182 -0.432 6.514 1.00 0.00 C ATOM 214 CD1 ILE A 13 1.846 1.734 7.337 1.00 0.00 C ATOM 0 H ILE A 13 2.698 -2.101 4.331 1.00 0.00 H new ATOM 0 HA ILE A 13 1.747 0.413 3.488 1.00 0.00 H new ATOM 0 HB ILE A 13 1.247 -0.802 5.661 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.850 2.078 5.210 1.00 0.00 H new ATOM 0 HG13 ILE A 13 0.383 1.329 5.807 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.812 -0.445 7.539 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.562 -1.420 6.253 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.984 0.301 6.427 1.00 0.00 H new ATOM 0 HD11 ILE A 13 1.435 2.718 7.561 1.00 0.00 H new ATOM 0 HD12 ILE A 13 1.441 1.004 8.038 1.00 0.00 H new ATOM 0 HD13 ILE A 13 2.932 1.764 7.431 1.00 0.00 H new ATOM 226 N GLY A 14 4.906 0.119 4.317 1.00 0.00 N ATOM 227 CA GLY A 14 6.203 0.727 4.258 1.00 0.00 C ATOM 228 C GLY A 14 6.540 1.054 2.809 1.00 0.00 C ATOM 229 O GLY A 14 7.145 2.091 2.527 1.00 0.00 O ATOM 0 H GLY A 14 4.913 -0.854 4.622 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.220 1.635 4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.952 0.054 4.675 1.00 0.00 H new ATOM 233 N GLU A 15 6.121 0.170 1.883 1.00 0.00 N ATOM 234 CA GLU A 15 6.372 0.401 0.468 1.00 0.00 C ATOM 235 C GLU A 15 5.499 1.541 -0.043 1.00 0.00 C ATOM 236 O GLU A 15 5.957 2.426 -0.767 1.00 0.00 O ATOM 237 CB GLU A 15 5.988 -0.846 -0.345 1.00 0.00 C ATOM 238 CG GLU A 15 6.941 -2.016 -0.081 1.00 0.00 C ATOM 239 CD GLU A 15 7.787 -2.295 -1.324 1.00 0.00 C ATOM 240 OE1 GLU A 15 7.322 -3.028 -2.184 1.00 0.00 O ATOM 241 OE2 GLU A 15 8.882 -1.762 -1.406 1.00 0.00 O ATOM 0 H GLU A 15 5.618 -0.692 2.094 1.00 0.00 H new ATOM 0 HA GLU A 15 7.430 0.637 0.353 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.970 -1.143 -0.094 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.997 -0.603 -1.408 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.588 -1.784 0.765 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.371 -2.906 0.188 1.00 0.00 H new ATOM 248 N ILE A 16 4.223 1.471 0.326 1.00 0.00 N ATOM 249 CA ILE A 16 3.235 2.448 -0.096 1.00 0.00 C ATOM 250 C ILE A 16 3.416 3.818 0.560 1.00 0.00 C ATOM 251 O ILE A 16 3.275 4.852 -0.093 1.00 0.00 O ATOM 252 CB ILE A 16 1.840 1.850 0.119 1.00 0.00 C ATOM 253 CG1 ILE A 16 1.637 0.834 -1.008 1.00 0.00 C ATOM 254 CG2 ILE A 16 0.714 2.907 0.080 1.00 0.00 C ATOM 255 CD1 ILE A 16 0.483 -0.094 -0.691 1.00 0.00 C ATOM 0 H ILE A 16 3.849 0.735 0.925 1.00 0.00 H new ATOM 0 HA ILE A 16 3.372 2.655 -1.157 1.00 0.00 H new ATOM 0 HB ILE A 16 1.787 1.399 1.110 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.443 1.357 -1.945 1.00 0.00 H new ATOM 0 HG13 ILE A 16 2.549 0.253 -1.150 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.248 2.420 0.239 1.00 0.00 H new ATOM 0 HG22 ILE A 16 0.881 3.645 0.864 1.00 0.00 H new ATOM 0 HG23 ILE A 16 0.714 3.403 -0.891 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.356 -0.808 -1.505 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.692 -0.632 0.234 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.431 0.489 -0.574 1.00 0.00 H new ATOM 267 N MET A 17 3.718 3.819 1.849 1.00 0.00 N ATOM 268 CA MET A 17 3.912 5.064 2.587 1.00 0.00 C ATOM 269 C MET A 17 5.104 5.851 2.026 1.00 0.00 C ATOM 270 O MET A 17 5.198 7.065 2.219 1.00 0.00 O ATOM 271 CB MET A 17 4.101 4.760 4.082 1.00 0.00 C ATOM 272 CG MET A 17 2.754 4.337 4.697 1.00 0.00 C ATOM 273 SD MET A 17 1.620 5.741 4.806 1.00 0.00 S ATOM 274 CE MET A 17 0.079 4.776 4.775 1.00 0.00 C ATOM 0 H MET A 17 3.835 2.974 2.408 1.00 0.00 H new ATOM 0 HA MET A 17 3.025 5.686 2.469 1.00 0.00 H new ATOM 0 HB2 MET A 17 4.837 3.966 4.212 1.00 0.00 H new ATOM 0 HB3 MET A 17 4.487 5.640 4.597 1.00 0.00 H new ATOM 0 HG2 MET A 17 2.306 3.549 4.092 1.00 0.00 H new ATOM 0 HG3 MET A 17 2.919 3.921 5.691 1.00 0.00 H new ATOM 0 HE1 MET A 17 -0.759 5.419 5.045 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.079 4.375 3.774 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.150 3.954 5.488 1.00 0.00 H new ATOM 284 N ARG A 18 5.999 5.152 1.317 1.00 0.00 N ATOM 285 CA ARG A 18 7.173 5.781 0.710 1.00 0.00 C ATOM 286 C ARG A 18 6.762 6.640 -0.485 1.00 0.00 C ATOM 287 O ARG A 18 7.355 7.688 -0.747 1.00 0.00 O ATOM 288 CB ARG A 18 8.146 4.685 0.252 1.00 0.00 C ATOM 289 CG ARG A 18 9.371 5.302 -0.434 1.00 0.00 C ATOM 290 CD ARG A 18 10.281 4.185 -0.950 1.00 0.00 C ATOM 291 NE ARG A 18 11.481 4.749 -1.560 1.00 0.00 N ATOM 292 CZ ARG A 18 11.471 5.207 -2.806 1.00 0.00 C ATOM 293 NH1 ARG A 18 11.069 6.421 -3.051 1.00 0.00 N ATOM 294 NH2 ARG A 18 11.861 4.440 -3.785 1.00 0.00 N ATOM 0 H ARG A 18 5.930 4.148 1.151 1.00 0.00 H new ATOM 0 HA ARG A 18 7.656 6.424 1.446 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.463 4.092 1.109 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.641 4.007 -0.436 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.056 5.940 -1.260 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.915 5.934 0.268 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.559 3.525 -0.129 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.745 3.578 -1.680 1.00 0.00 H new ATOM 0 HE ARG A 18 12.344 4.792 -1.018 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.762 7.021 -2.285 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.062 6.772 -4.009 1.00 0.00 H new ATOM 0 HH21 ARG A 18 12.174 3.488 -3.594 1.00 0.00 H new ATOM 0 HH22 ARG A 18 11.853 4.792 -4.742 1.00 0.00 H new ATOM 308 N LEU A 19 5.759 6.150 -1.210 1.00 0.00 N ATOM 309 CA LEU A 19 5.243 6.805 -2.412 1.00 0.00 C ATOM 310 C LEU A 19 5.016 8.311 -2.214 1.00 0.00 C ATOM 311 O LEU A 19 4.061 8.718 -1.548 1.00 0.00 O ATOM 312 CB LEU A 19 3.933 6.128 -2.813 1.00 0.00 C ATOM 313 CG LEU A 19 4.145 4.606 -2.874 1.00 0.00 C ATOM 314 CD1 LEU A 19 2.827 3.901 -3.165 1.00 0.00 C ATOM 315 CD2 LEU A 19 5.170 4.278 -3.959 1.00 0.00 C ATOM 0 H LEU A 19 5.277 5.281 -0.979 1.00 0.00 H new ATOM 0 HA LEU A 19 5.990 6.702 -3.200 1.00 0.00 H new ATOM 0 HB2 LEU A 19 3.151 6.369 -2.093 1.00 0.00 H new ATOM 0 HB3 LEU A 19 3.600 6.499 -3.782 1.00 0.00 H new ATOM 0 HG LEU A 19 4.517 4.257 -1.911 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.992 2.824 -3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 19 2.110 4.129 -2.376 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.434 4.244 -4.122 1.00 0.00 H new ATOM 0 HD21 LEU A 19 5.321 3.199 -4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 19 4.806 4.633 -4.923 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.116 4.767 -3.726 1.00 0.00 H new ATOM 327 N PRO A 20 5.874 9.141 -2.784 1.00 0.00 N ATOM 328 CA PRO A 20 5.764 10.625 -2.672 1.00 0.00 C ATOM 329 C PRO A 20 4.703 11.207 -3.609 1.00 0.00 C ATOM 330 O PRO A 20 4.337 12.377 -3.479 1.00 0.00 O ATOM 331 CB PRO A 20 7.150 11.148 -3.092 1.00 0.00 C ATOM 332 CG PRO A 20 7.982 9.957 -3.458 1.00 0.00 C ATOM 333 CD PRO A 20 7.044 8.762 -3.590 1.00 0.00 C ATOM 0 HA PRO A 20 5.469 10.913 -1.663 1.00 0.00 H new ATOM 0 HB2 PRO A 20 7.063 11.831 -3.937 1.00 0.00 H new ATOM 0 HB3 PRO A 20 7.614 11.705 -2.278 1.00 0.00 H new ATOM 0 HG2 PRO A 20 8.512 10.133 -4.394 1.00 0.00 H new ATOM 0 HG3 PRO A 20 8.737 9.768 -2.695 1.00 0.00 H new ATOM 0 HD2 PRO A 20 6.771 8.581 -4.630 1.00 0.00 H new ATOM 0 HD3 PRO A 20 7.507 7.848 -3.218 1.00 0.00 H new ATOM 341 N ASN A 21 4.246 10.404 -4.576 1.00 0.00 N ATOM 342 CA ASN A 21 3.266 10.883 -5.555 1.00 0.00 C ATOM 343 C ASN A 21 1.841 10.468 -5.210 1.00 0.00 C ATOM 344 O ASN A 21 0.988 10.328 -6.093 1.00 0.00 O ATOM 345 CB ASN A 21 3.639 10.382 -6.945 1.00 0.00 C ATOM 346 CG ASN A 21 4.841 11.158 -7.477 1.00 0.00 C ATOM 347 OD1 ASN A 21 5.783 10.524 -8.107 1.00 0.00 O flip ATOM 348 ND2 ASN A 21 4.921 12.376 -7.317 1.00 0.00 N flip ATOM 0 H ASN A 21 4.534 9.434 -4.701 1.00 0.00 H new ATOM 0 HA ASN A 21 3.292 11.972 -5.534 1.00 0.00 H new ATOM 0 HB2 ASN A 21 3.872 9.318 -6.906 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.792 10.499 -7.622 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.182 12.875 -6.822 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.727 12.886 -7.679 1.00 0.00 H new ATOM 355 N LEU A 22 1.585 10.287 -3.928 1.00 0.00 N ATOM 356 CA LEU A 22 0.258 9.909 -3.468 1.00 0.00 C ATOM 357 C LEU A 22 -0.192 10.793 -2.333 1.00 0.00 C ATOM 358 O LEU A 22 0.602 11.159 -1.462 1.00 0.00 O ATOM 359 CB LEU A 22 0.257 8.461 -2.991 1.00 0.00 C ATOM 360 CG LEU A 22 0.426 7.539 -4.191 1.00 0.00 C ATOM 361 CD1 LEU A 22 0.869 6.160 -3.720 1.00 0.00 C ATOM 362 CD2 LEU A 22 -0.907 7.421 -4.923 1.00 0.00 C ATOM 0 H LEU A 22 2.276 10.395 -3.186 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.428 10.025 -4.307 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.065 8.300 -2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -0.676 8.237 -2.473 1.00 0.00 H new ATOM 0 HG LEU A 22 1.181 7.949 -4.862 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.989 5.503 -4.581 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.819 6.244 -3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.116 5.746 -3.049 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.792 6.762 -5.784 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.658 7.009 -4.248 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.225 8.407 -5.261 1.00 0.00 H new ATOM 374 N ASN A 23 -1.487 11.067 -2.307 1.00 0.00 N ATOM 375 CA ASN A 23 -2.057 11.836 -1.221 1.00 0.00 C ATOM 376 C ASN A 23 -2.234 10.864 -0.089 1.00 0.00 C ATOM 377 O ASN A 23 -2.334 9.657 -0.324 1.00 0.00 O ATOM 378 CB ASN A 23 -3.395 12.479 -1.623 1.00 0.00 C ATOM 379 CG ASN A 23 -4.160 11.580 -2.591 1.00 0.00 C ATOM 380 OD1 ASN A 23 -5.078 10.877 -2.185 1.00 0.00 O ATOM 381 ND2 ASN A 23 -3.828 11.565 -3.854 1.00 0.00 N ATOM 0 H ASN A 23 -2.154 10.770 -3.019 1.00 0.00 H new ATOM 0 HA ASN A 23 -1.409 12.666 -0.939 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -3.998 12.660 -0.733 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -3.213 13.448 -2.087 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.334 10.966 -4.507 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -3.063 12.152 -4.187 1.00 0.00 H new ATOM 388 N SER A 24 -2.239 11.361 1.129 1.00 0.00 N ATOM 389 CA SER A 24 -2.363 10.480 2.267 1.00 0.00 C ATOM 390 C SER A 24 -3.543 9.538 2.080 1.00 0.00 C ATOM 391 O SER A 24 -3.476 8.395 2.472 1.00 0.00 O ATOM 392 CB SER A 24 -2.540 11.267 3.544 1.00 0.00 C ATOM 393 OG SER A 24 -1.452 12.168 3.703 1.00 0.00 O ATOM 0 H SER A 24 -2.160 12.353 1.354 1.00 0.00 H new ATOM 0 HA SER A 24 -1.445 9.898 2.341 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.480 11.818 3.516 1.00 0.00 H new ATOM 0 HB3 SER A 24 -2.592 10.590 4.396 1.00 0.00 H new ATOM 0 HG SER A 24 -1.569 12.679 4.531 1.00 0.00 H new ATOM 399 N LEU A 25 -4.610 10.020 1.457 1.00 0.00 N ATOM 400 CA LEU A 25 -5.781 9.189 1.220 1.00 0.00 C ATOM 401 C LEU A 25 -5.428 8.014 0.351 1.00 0.00 C ATOM 402 O LEU A 25 -5.774 6.900 0.687 1.00 0.00 O ATOM 403 CB LEU A 25 -6.861 9.988 0.510 1.00 0.00 C ATOM 404 CG LEU A 25 -7.464 11.071 1.417 1.00 0.00 C ATOM 405 CD1 LEU A 25 -6.427 12.147 1.761 1.00 0.00 C ATOM 406 CD2 LEU A 25 -8.609 11.731 0.660 1.00 0.00 C ATOM 0 H LEU A 25 -4.688 10.976 1.109 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.142 8.843 2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.441 10.454 -0.381 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -7.650 9.314 0.176 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.804 10.609 2.344 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.883 12.900 2.404 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.585 11.688 2.280 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -6.074 12.619 0.844 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.057 12.506 1.282 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -8.228 12.177 -0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -9.362 10.982 0.415 1.00 0.00 H new ATOM 418 N GLN A 26 -4.722 8.263 -0.752 1.00 0.00 N ATOM 419 CA GLN A 26 -4.317 7.186 -1.630 1.00 0.00 C ATOM 420 C GLN A 26 -3.358 6.292 -0.903 1.00 0.00 C ATOM 421 O GLN A 26 -3.479 5.076 -0.921 1.00 0.00 O ATOM 422 CB GLN A 26 -3.634 7.739 -2.855 1.00 0.00 C ATOM 423 CG GLN A 26 -4.687 8.295 -3.808 1.00 0.00 C ATOM 424 CD GLN A 26 -5.412 7.153 -4.519 1.00 0.00 C ATOM 425 OE1 GLN A 26 -4.725 6.290 -5.216 1.00 0.00 O flip ATOM 426 NE2 GLN A 26 -6.634 7.044 -4.436 1.00 0.00 N flip ATOM 0 H GLN A 26 -4.426 9.193 -1.049 1.00 0.00 H new ATOM 0 HA GLN A 26 -5.202 6.626 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.932 8.523 -2.572 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -3.056 6.957 -3.348 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.404 8.902 -3.255 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.215 8.948 -4.542 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.170 7.719 -3.891 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -7.111 6.279 -4.912 1.00 0.00 H new ATOM 435 N VAL A 27 -2.434 6.937 -0.219 1.00 0.00 N ATOM 436 CA VAL A 27 -1.441 6.253 0.568 1.00 0.00 C ATOM 437 C VAL A 27 -2.161 5.362 1.569 1.00 0.00 C ATOM 438 O VAL A 27 -1.815 4.198 1.759 1.00 0.00 O ATOM 439 CB VAL A 27 -0.619 7.341 1.290 1.00 0.00 C ATOM 440 CG1 VAL A 27 0.136 6.791 2.490 1.00 0.00 C ATOM 441 CG2 VAL A 27 0.383 7.971 0.317 1.00 0.00 C ATOM 0 H VAL A 27 -2.355 7.954 -0.197 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.782 5.631 -0.038 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.325 8.090 1.649 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.699 7.594 2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.572 6.373 3.205 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.823 6.011 2.161 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.959 8.738 0.834 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.058 7.202 -0.059 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.154 8.422 -0.517 1.00 0.00 H new ATOM 451 N VAL A 28 -3.189 5.935 2.165 1.00 0.00 N ATOM 452 CA VAL A 28 -4.026 5.231 3.123 1.00 0.00 C ATOM 453 C VAL A 28 -4.922 4.223 2.435 1.00 0.00 C ATOM 454 O VAL A 28 -5.214 3.154 2.970 1.00 0.00 O ATOM 455 CB VAL A 28 -4.807 6.199 3.987 1.00 0.00 C ATOM 456 CG1 VAL A 28 -5.608 5.398 5.016 1.00 0.00 C ATOM 457 CG2 VAL A 28 -3.789 7.078 4.714 1.00 0.00 C ATOM 0 H VAL A 28 -3.469 6.902 2.000 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.372 4.669 3.790 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.487 6.806 3.390 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -6.177 6.082 5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -6.293 4.725 4.500 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -4.926 4.816 5.635 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.313 7.792 5.350 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -3.141 6.453 5.328 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -3.186 7.617 3.983 1.00 0.00 H new ATOM 467 N ALA A 29 -5.355 4.596 1.245 1.00 0.00 N ATOM 468 CA ALA A 29 -6.223 3.772 0.435 1.00 0.00 C ATOM 469 C ALA A 29 -5.575 2.436 0.275 1.00 0.00 C ATOM 470 O ALA A 29 -6.225 1.390 0.289 1.00 0.00 O ATOM 471 CB ALA A 29 -6.346 4.401 -0.939 1.00 0.00 C ATOM 0 H ALA A 29 -5.110 5.487 0.813 1.00 0.00 H new ATOM 0 HA ALA A 29 -7.204 3.679 0.901 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.999 3.790 -1.562 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -6.768 5.402 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -5.360 4.465 -1.400 1.00 0.00 H new ATOM 477 N PHE A 30 -4.267 2.499 0.149 1.00 0.00 N ATOM 478 CA PHE A 30 -3.490 1.337 0.020 1.00 0.00 C ATOM 479 C PHE A 30 -3.424 0.623 1.325 1.00 0.00 C ATOM 480 O PHE A 30 -3.519 -0.594 1.335 1.00 0.00 O ATOM 481 CB PHE A 30 -2.116 1.711 -0.430 1.00 0.00 C ATOM 482 CG PHE A 30 -2.167 1.913 -1.905 1.00 0.00 C ATOM 483 CD1 PHE A 30 -2.375 0.821 -2.746 1.00 0.00 C ATOM 484 CD2 PHE A 30 -2.052 3.189 -2.423 1.00 0.00 C ATOM 485 CE1 PHE A 30 -2.477 1.017 -4.114 1.00 0.00 C ATOM 486 CE2 PHE A 30 -2.150 3.395 -3.780 1.00 0.00 C ATOM 487 CZ PHE A 30 -2.373 2.309 -4.640 1.00 0.00 C ATOM 0 H PHE A 30 -3.735 3.369 0.136 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.944 0.675 -0.717 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -1.783 2.620 0.070 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.403 0.927 -0.175 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.456 -0.174 -2.333 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.885 4.026 -1.761 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.636 0.175 -4.772 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.055 4.392 -4.183 1.00 0.00 H new ATOM 0 HZ PHE A 30 -2.464 2.470 -5.704 1.00 0.00 H new ATOM 497 N ILE A 31 -3.310 1.375 2.438 1.00 0.00 N ATOM 498 CA ILE A 31 -3.276 0.704 3.733 1.00 0.00 C ATOM 499 C ILE A 31 -4.537 -0.135 3.823 1.00 0.00 C ATOM 500 O ILE A 31 -4.540 -1.258 4.333 1.00 0.00 O ATOM 501 CB ILE A 31 -3.314 1.677 4.920 1.00 0.00 C ATOM 502 CG1 ILE A 31 -2.163 2.673 4.870 1.00 0.00 C ATOM 503 CG2 ILE A 31 -3.205 0.882 6.234 1.00 0.00 C ATOM 504 CD1 ILE A 31 -2.376 3.705 5.986 1.00 0.00 C ATOM 0 H ILE A 31 -3.244 2.393 2.462 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.349 0.134 3.791 1.00 0.00 H new ATOM 0 HB ILE A 31 -4.255 2.225 4.868 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.210 2.160 5.003 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.128 3.165 3.898 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.232 1.570 7.079 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -4.039 0.185 6.308 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.267 0.328 6.247 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.563 4.431 5.971 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.324 4.219 5.830 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.392 3.199 6.951 1.00 0.00 H new ATOM 516 N ASN A 32 -5.610 0.458 3.301 1.00 0.00 N ATOM 517 CA ASN A 32 -6.914 -0.174 3.287 1.00 0.00 C ATOM 518 C ASN A 32 -6.958 -1.373 2.344 1.00 0.00 C ATOM 519 O ASN A 32 -7.586 -2.383 2.657 1.00 0.00 O ATOM 520 CB ASN A 32 -7.955 0.868 2.877 1.00 0.00 C ATOM 521 CG ASN A 32 -8.427 1.645 4.102 1.00 0.00 C ATOM 522 OD1 ASN A 32 -9.541 1.438 4.580 1.00 0.00 O ATOM 523 ND2 ASN A 32 -7.638 2.532 4.641 1.00 0.00 N ATOM 0 H ASN A 32 -5.593 1.387 2.879 1.00 0.00 H new ATOM 0 HA ASN A 32 -7.131 -0.552 4.286 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -7.527 1.553 2.145 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -8.803 0.378 2.398 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -7.944 3.056 5.461 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.714 2.702 4.243 1.00 0.00 H new ATOM 530 N SER A 33 -6.299 -1.269 1.196 1.00 0.00 N ATOM 531 CA SER A 33 -6.291 -2.363 0.245 1.00 0.00 C ATOM 532 C SER A 33 -5.560 -3.577 0.821 1.00 0.00 C ATOM 533 O SER A 33 -5.927 -4.719 0.538 1.00 0.00 O ATOM 534 CB SER A 33 -5.623 -1.916 -1.046 1.00 0.00 C ATOM 535 OG SER A 33 -6.243 -0.725 -1.513 1.00 0.00 O ATOM 0 H SER A 33 -5.770 -0.446 0.907 1.00 0.00 H new ATOM 0 HA SER A 33 -7.321 -2.651 0.037 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.560 -1.743 -0.877 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.703 -2.700 -1.799 1.00 0.00 H new ATOM 0 HG SER A 33 -6.056 0.007 -0.889 1.00 0.00 H new ATOM 541 N LEU A 34 -4.513 -3.318 1.613 1.00 0.00 N ATOM 542 CA LEU A 34 -3.722 -4.420 2.207 1.00 0.00 C ATOM 543 C LEU A 34 -4.606 -5.318 3.071 1.00 0.00 C ATOM 544 O LEU A 34 -4.547 -6.539 2.972 1.00 0.00 O ATOM 545 CB LEU A 34 -2.582 -3.918 3.119 1.00 0.00 C ATOM 546 CG LEU A 34 -1.902 -2.654 2.585 1.00 0.00 C ATOM 547 CD1 LEU A 34 -0.625 -2.376 3.379 1.00 0.00 C ATOM 548 CD2 LEU A 34 -1.538 -2.808 1.111 1.00 0.00 C ATOM 0 H LEU A 34 -4.193 -2.381 1.858 1.00 0.00 H new ATOM 0 HA LEU A 34 -3.302 -4.961 1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.981 -3.717 4.113 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.837 -4.706 3.228 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.602 -1.826 2.694 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.146 -1.476 2.994 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.874 -2.233 4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.057 -3.221 3.279 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -1.057 -1.896 0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.855 -3.649 0.991 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -2.442 -2.989 0.530 1.00 0.00 H new ATOM 560 N ARG A 35 -5.420 -4.699 3.922 1.00 0.00 N ATOM 561 CA ARG A 35 -6.317 -5.452 4.800 1.00 0.00 C ATOM 562 C ARG A 35 -7.455 -6.058 4.002 1.00 0.00 C ATOM 563 O ARG A 35 -7.899 -7.173 4.281 1.00 0.00 O ATOM 564 CB ARG A 35 -6.844 -4.569 5.930 1.00 0.00 C ATOM 565 CG ARG A 35 -7.572 -3.340 5.373 1.00 0.00 C ATOM 566 CD ARG A 35 -8.045 -2.446 6.525 1.00 0.00 C ATOM 567 NE ARG A 35 -8.820 -1.315 6.012 1.00 0.00 N ATOM 568 CZ ARG A 35 -9.949 -1.499 5.335 1.00 0.00 C ATOM 569 NH1 ARG A 35 -11.044 -1.816 5.964 1.00 0.00 N ATOM 570 NH2 ARG A 35 -9.959 -1.365 4.043 1.00 0.00 N ATOM 0 H ARG A 35 -5.479 -3.686 4.024 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.750 -6.265 5.254 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.523 -5.144 6.559 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.016 -4.250 6.563 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -6.907 -2.780 4.716 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.425 -3.654 4.771 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -8.654 -3.027 7.218 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.185 -2.080 7.086 1.00 0.00 H new ATOM 0 HE ARG A 35 -8.486 -0.365 6.178 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -11.037 -1.924 6.978 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -11.909 -1.957 5.442 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -9.101 -1.119 3.549 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -10.825 -1.506 3.522 1.00 0.00 H new ATOM 584 N ASP A 36 -7.886 -5.328 2.979 1.00 0.00 N ATOM 585 CA ASP A 36 -8.935 -5.802 2.098 1.00 0.00 C ATOM 586 C ASP A 36 -8.416 -7.017 1.345 1.00 0.00 C ATOM 587 O ASP A 36 -9.192 -7.822 0.825 1.00 0.00 O ATOM 588 CB ASP A 36 -9.336 -4.689 1.111 1.00 0.00 C ATOM 589 CG ASP A 36 -10.063 -3.542 1.830 1.00 0.00 C ATOM 590 OD1 ASP A 36 -10.650 -3.779 2.876 1.00 0.00 O ATOM 591 OD2 ASP A 36 -10.028 -2.437 1.311 1.00 0.00 O ATOM 0 H ASP A 36 -7.521 -4.405 2.743 1.00 0.00 H new ATOM 0 HA ASP A 36 -9.817 -6.076 2.677 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -8.446 -4.303 0.613 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -9.981 -5.102 0.336 1.00 0.00 H new ATOM 596 N ASP A 37 -7.082 -7.128 1.300 1.00 0.00 N ATOM 597 CA ASP A 37 -6.427 -8.236 0.610 1.00 0.00 C ATOM 598 C ASP A 37 -4.912 -8.235 0.885 1.00 0.00 C ATOM 599 O ASP A 37 -4.162 -7.498 0.237 1.00 0.00 O ATOM 600 CB ASP A 37 -6.677 -8.109 -0.899 1.00 0.00 C ATOM 601 CG ASP A 37 -6.354 -9.426 -1.616 1.00 0.00 C ATOM 602 OD1 ASP A 37 -5.321 -10.009 -1.324 1.00 0.00 O ATOM 603 OD2 ASP A 37 -7.145 -9.830 -2.451 1.00 0.00 O ATOM 0 H ASP A 37 -6.441 -6.464 1.733 1.00 0.00 H new ATOM 0 HA ASP A 37 -6.842 -9.174 0.980 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -7.717 -7.837 -1.078 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -6.063 -7.307 -1.308 1.00 0.00 H new ATOM 608 N PRO A 38 -4.446 -9.043 1.821 1.00 0.00 N ATOM 609 CA PRO A 38 -2.993 -9.119 2.153 1.00 0.00 C ATOM 610 C PRO A 38 -2.183 -9.750 1.025 1.00 0.00 C ATOM 611 O PRO A 38 -1.026 -9.395 0.808 1.00 0.00 O ATOM 612 CB PRO A 38 -2.909 -9.970 3.424 1.00 0.00 C ATOM 613 CG PRO A 38 -4.306 -10.340 3.800 1.00 0.00 C ATOM 614 CD PRO A 38 -5.239 -9.960 2.648 1.00 0.00 C ATOM 0 HA PRO A 38 -2.573 -8.124 2.296 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -2.308 -10.863 3.250 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -2.428 -9.414 4.229 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -4.372 -11.409 4.004 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -4.602 -9.823 4.713 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -5.549 -10.838 2.082 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -6.147 -9.480 3.014 1.00 0.00 H new ATOM 622 N SER A 39 -2.811 -10.675 0.299 1.00 0.00 N ATOM 623 CA SER A 39 -2.154 -11.341 -0.819 1.00 0.00 C ATOM 624 C SER A 39 -1.813 -10.311 -1.883 1.00 0.00 C ATOM 625 O SER A 39 -0.817 -10.439 -2.597 1.00 0.00 O ATOM 626 CB SER A 39 -3.065 -12.419 -1.411 1.00 0.00 C ATOM 627 OG SER A 39 -3.563 -13.242 -0.364 1.00 0.00 O ATOM 0 H SER A 39 -3.771 -10.977 0.466 1.00 0.00 H new ATOM 0 HA SER A 39 -1.241 -11.819 -0.463 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.892 -11.956 -1.950 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.513 -13.022 -2.132 1.00 0.00 H new ATOM 0 HG SER A 39 -4.148 -13.932 -0.741 1.00 0.00 H new ATOM 633 N GLN A 40 -2.660 -9.285 -1.969 1.00 0.00 N ATOM 634 CA GLN A 40 -2.466 -8.220 -2.935 1.00 0.00 C ATOM 635 C GLN A 40 -1.604 -7.100 -2.364 1.00 0.00 C ATOM 636 O GLN A 40 -1.321 -6.138 -3.059 1.00 0.00 O ATOM 637 CB GLN A 40 -3.818 -7.658 -3.386 1.00 0.00 C ATOM 638 CG GLN A 40 -4.569 -8.709 -4.216 1.00 0.00 C ATOM 639 CD GLN A 40 -3.915 -8.861 -5.587 1.00 0.00 C ATOM 640 OE1 GLN A 40 -4.037 -7.907 -6.468 1.00 0.00 O flip ATOM 641 NE2 GLN A 40 -3.272 -9.874 -5.861 1.00 0.00 N flip ATOM 0 H GLN A 40 -3.485 -9.175 -1.379 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.947 -8.644 -3.795 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.412 -7.375 -2.517 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.667 -6.755 -3.977 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -4.565 -9.666 -3.695 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -5.612 -8.414 -4.333 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.177 -10.620 -5.172 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.834 -9.968 -6.777 1.00 0.00 H new ATOM 650 N SER A 41 -1.157 -7.236 -1.112 1.00 0.00 N ATOM 651 CA SER A 41 -0.301 -6.216 -0.504 1.00 0.00 C ATOM 652 C SER A 41 0.879 -5.968 -1.426 1.00 0.00 C ATOM 653 O SER A 41 1.362 -4.855 -1.545 1.00 0.00 O ATOM 654 CB SER A 41 0.173 -6.664 0.884 1.00 0.00 C ATOM 655 OG SER A 41 -0.947 -6.769 1.747 1.00 0.00 O ATOM 0 H SER A 41 -1.370 -8.030 -0.508 1.00 0.00 H new ATOM 0 HA SER A 41 -0.863 -5.291 -0.372 1.00 0.00 H new ATOM 0 HB2 SER A 41 0.685 -7.624 0.814 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.891 -5.948 1.285 1.00 0.00 H new ATOM 0 HG SER A 41 -0.650 -7.057 2.635 1.00 0.00 H new ATOM 661 N ALA A 42 1.290 -7.044 -2.093 1.00 0.00 N ATOM 662 CA ALA A 42 2.380 -7.032 -3.057 1.00 0.00 C ATOM 663 C ALA A 42 1.992 -6.288 -4.334 1.00 0.00 C ATOM 664 O ALA A 42 2.787 -5.572 -4.939 1.00 0.00 O ATOM 665 CB ALA A 42 2.684 -8.469 -3.450 1.00 0.00 C ATOM 0 H ALA A 42 0.865 -7.964 -1.974 1.00 0.00 H new ATOM 0 HA ALA A 42 3.235 -6.536 -2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 42 3.499 -8.484 -4.173 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.974 -9.035 -2.565 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.797 -8.920 -3.894 1.00 0.00 H new ATOM 671 N ASN A 43 0.762 -6.509 -4.744 1.00 0.00 N ATOM 672 CA ASN A 43 0.204 -5.908 -5.937 1.00 0.00 C ATOM 673 C ASN A 43 -0.090 -4.445 -5.725 1.00 0.00 C ATOM 674 O ASN A 43 -0.054 -3.630 -6.640 1.00 0.00 O ATOM 675 CB ASN A 43 -1.111 -6.587 -6.201 1.00 0.00 C ATOM 676 CG ASN A 43 -0.894 -7.982 -6.778 1.00 0.00 C ATOM 677 OD1 ASN A 43 -0.518 -8.951 -5.990 1.00 0.00 O flip ATOM 678 ND2 ASN A 43 -1.069 -8.194 -7.977 1.00 0.00 N flip ATOM 0 H ASN A 43 0.111 -7.120 -4.251 1.00 0.00 H new ATOM 0 HA ASN A 43 0.915 -6.016 -6.756 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -1.682 -6.656 -5.275 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -1.701 -5.989 -6.895 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -1.363 -7.435 -8.592 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -0.920 -9.129 -8.357 1.00 0.00 H new ATOM 685 N LEU A 44 -0.496 -4.173 -4.510 1.00 0.00 N ATOM 686 CA LEU A 44 -0.936 -2.860 -4.118 1.00 0.00 C ATOM 687 C LEU A 44 0.144 -1.820 -4.191 1.00 0.00 C ATOM 688 O LEU A 44 -0.123 -0.734 -4.685 1.00 0.00 O ATOM 689 CB LEU A 44 -1.568 -2.961 -2.747 1.00 0.00 C ATOM 690 CG LEU A 44 -2.882 -3.730 -2.928 1.00 0.00 C ATOM 691 CD1 LEU A 44 -3.382 -4.302 -1.605 1.00 0.00 C ATOM 692 CD2 LEU A 44 -3.919 -2.793 -3.524 1.00 0.00 C ATOM 0 H LEU A 44 -0.530 -4.863 -3.760 1.00 0.00 H new ATOM 0 HA LEU A 44 -1.679 -2.510 -4.834 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.907 -3.480 -2.053 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -1.752 -1.970 -2.331 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.709 -4.571 -3.599 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -4.315 -4.841 -1.771 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.636 -4.985 -1.199 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.553 -3.490 -0.899 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.859 -3.328 -3.658 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.075 -1.948 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -3.568 -2.429 -4.490 1.00 0.00 H new ATOM 704 N LEU A 45 1.369 -2.131 -3.783 1.00 0.00 N ATOM 705 CA LEU A 45 2.418 -1.113 -3.949 1.00 0.00 C ATOM 706 C LEU A 45 2.638 -0.990 -5.435 1.00 0.00 C ATOM 707 O LEU A 45 2.947 0.063 -5.933 1.00 0.00 O ATOM 708 CB LEU A 45 3.798 -1.329 -3.266 1.00 0.00 C ATOM 709 CG LEU A 45 3.868 -2.552 -2.374 1.00 0.00 C ATOM 710 CD1 LEU A 45 2.813 -2.470 -1.279 1.00 0.00 C ATOM 711 CD2 LEU A 45 3.702 -3.790 -3.242 1.00 0.00 C ATOM 0 H LEU A 45 1.656 -3.014 -3.362 1.00 0.00 H new ATOM 0 HA LEU A 45 2.040 -0.228 -3.437 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.563 -1.412 -4.038 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.039 -0.447 -2.673 1.00 0.00 H new ATOM 0 HG LEU A 45 4.834 -2.606 -1.872 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.876 -3.355 -0.646 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.984 -1.579 -0.675 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.823 -2.417 -1.731 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.750 -4.682 -2.617 1.00 0.00 H new ATOM 0 HD22 LEU A 45 2.737 -3.753 -3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 45 4.500 -3.824 -3.984 1.00 0.00 H new ATOM 723 N ALA A 46 2.454 -2.108 -6.134 1.00 0.00 N ATOM 724 CA ALA A 46 2.607 -2.137 -7.582 1.00 0.00 C ATOM 725 C ALA A 46 1.605 -1.172 -8.183 1.00 0.00 C ATOM 726 O ALA A 46 1.925 -0.383 -9.073 1.00 0.00 O ATOM 727 CB ALA A 46 2.314 -3.539 -8.101 1.00 0.00 C ATOM 0 H ALA A 46 2.199 -3.004 -5.719 1.00 0.00 H new ATOM 0 HA ALA A 46 3.625 -1.857 -7.855 1.00 0.00 H new ATOM 0 HB1 ALA A 46 2.429 -3.557 -9.185 1.00 0.00 H new ATOM 0 HB2 ALA A 46 3.010 -4.247 -7.650 1.00 0.00 H new ATOM 0 HB3 ALA A 46 1.293 -3.818 -7.840 1.00 0.00 H new ATOM 733 N GLU A 47 0.399 -1.231 -7.630 1.00 0.00 N ATOM 734 CA GLU A 47 -0.685 -0.364 -8.021 1.00 0.00 C ATOM 735 C GLU A 47 -0.335 1.045 -7.607 1.00 0.00 C ATOM 736 O GLU A 47 -0.438 1.990 -8.374 1.00 0.00 O ATOM 737 CB GLU A 47 -1.926 -0.807 -7.248 1.00 0.00 C ATOM 738 CG GLU A 47 -2.837 -1.667 -8.123 1.00 0.00 C ATOM 739 CD GLU A 47 -3.602 -2.665 -7.251 1.00 0.00 C ATOM 740 OE1 GLU A 47 -3.017 -3.673 -6.882 1.00 0.00 O ATOM 741 OE2 GLU A 47 -4.757 -2.404 -6.957 1.00 0.00 O ATOM 0 H GLU A 47 0.153 -1.891 -6.892 1.00 0.00 H new ATOM 0 HA GLU A 47 -0.860 -0.407 -9.096 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -1.627 -1.370 -6.364 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.473 0.069 -6.898 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.538 -1.034 -8.667 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -2.245 -2.200 -8.867 1.00 0.00 H new ATOM 748 N ALA A 48 0.088 1.132 -6.363 1.00 0.00 N ATOM 749 CA ALA A 48 0.477 2.380 -5.736 1.00 0.00 C ATOM 750 C ALA A 48 1.613 3.036 -6.489 1.00 0.00 C ATOM 751 O ALA A 48 1.572 4.227 -6.770 1.00 0.00 O ATOM 752 CB ALA A 48 0.895 2.100 -4.307 1.00 0.00 C ATOM 0 H ALA A 48 0.173 0.323 -5.747 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.371 3.064 -5.750 1.00 0.00 H new ATOM 0 HB1 ALA A 48 1.190 3.032 -3.825 1.00 0.00 H new ATOM 0 HB2 ALA A 48 0.060 1.659 -3.763 1.00 0.00 H new ATOM 0 HB3 ALA A 48 1.737 1.407 -4.303 1.00 0.00 H new ATOM 758 N LYS A 49 2.608 2.240 -6.848 1.00 0.00 N ATOM 759 CA LYS A 49 3.727 2.742 -7.626 1.00 0.00 C ATOM 760 C LYS A 49 3.172 3.245 -8.952 1.00 0.00 C ATOM 761 O LYS A 49 3.624 4.257 -9.486 1.00 0.00 O ATOM 762 CB LYS A 49 4.769 1.637 -7.853 1.00 0.00 C ATOM 763 CG LYS A 49 5.541 1.372 -6.548 1.00 0.00 C ATOM 764 CD LYS A 49 6.496 0.184 -6.738 1.00 0.00 C ATOM 765 CE LYS A 49 7.060 -0.252 -5.378 1.00 0.00 C ATOM 766 NZ LYS A 49 8.222 -1.161 -5.588 1.00 0.00 N ATOM 0 H LYS A 49 2.663 1.249 -6.614 1.00 0.00 H new ATOM 0 HA LYS A 49 4.229 3.551 -7.095 1.00 0.00 H new ATOM 0 HB2 LYS A 49 4.277 0.724 -8.187 1.00 0.00 H new ATOM 0 HB3 LYS A 49 5.461 1.933 -8.642 1.00 0.00 H new ATOM 0 HG2 LYS A 49 6.104 2.260 -6.261 1.00 0.00 H new ATOM 0 HG3 LYS A 49 4.842 1.162 -5.738 1.00 0.00 H new ATOM 0 HD2 LYS A 49 5.969 -0.647 -7.207 1.00 0.00 H new ATOM 0 HD3 LYS A 49 7.310 0.463 -7.407 1.00 0.00 H new ATOM 0 HE2 LYS A 49 7.368 0.622 -4.803 1.00 0.00 H new ATOM 0 HE3 LYS A 49 6.289 -0.759 -4.798 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 8.603 -1.456 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 7.915 -2.000 -6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 8.960 -0.662 -6.125 1.00 0.00 H new ATOM 780 N LYS A 50 2.139 2.541 -9.445 1.00 0.00 N ATOM 781 CA LYS A 50 1.472 2.930 -10.678 1.00 0.00 C ATOM 782 C LYS A 50 0.706 4.223 -10.431 1.00 0.00 C ATOM 783 O LYS A 50 0.659 5.098 -11.284 1.00 0.00 O ATOM 784 CB LYS A 50 0.499 1.821 -11.124 1.00 0.00 C ATOM 785 CG LYS A 50 0.569 1.615 -12.648 1.00 0.00 C ATOM 786 CD LYS A 50 1.199 0.247 -12.965 1.00 0.00 C ATOM 787 CE LYS A 50 0.233 -0.882 -12.576 1.00 0.00 C ATOM 788 NZ LYS A 50 0.682 -2.156 -13.204 1.00 0.00 N ATOM 0 H LYS A 50 1.756 1.705 -9.004 1.00 0.00 H new ATOM 0 HA LYS A 50 2.211 3.081 -11.465 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.744 0.889 -10.615 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -0.518 2.085 -10.834 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.431 1.672 -13.077 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.158 2.411 -13.104 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.435 0.184 -14.027 1.00 0.00 H new ATOM 0 HD3 LYS A 50 2.138 0.136 -12.423 1.00 0.00 H new ATOM 0 HE2 LYS A 50 0.200 -0.990 -11.492 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.778 -0.639 -12.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.029 -2.922 -12.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.692 -2.049 -14.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.639 -2.389 -12.871 1.00 0.00 H new ATOM 802 N LEU A 51 0.127 4.319 -9.230 1.00 0.00 N ATOM 803 CA LEU A 51 -0.633 5.489 -8.807 1.00 0.00 C ATOM 804 C LEU A 51 0.294 6.675 -8.670 1.00 0.00 C ATOM 805 O LEU A 51 -0.030 7.791 -9.066 1.00 0.00 O ATOM 806 CB LEU A 51 -1.252 5.229 -7.433 1.00 0.00 C ATOM 807 CG LEU A 51 -2.693 4.727 -7.516 1.00 0.00 C ATOM 808 CD1 LEU A 51 -3.595 5.877 -7.982 1.00 0.00 C ATOM 809 CD2 LEU A 51 -2.794 3.500 -8.448 1.00 0.00 C ATOM 0 H LEU A 51 0.175 3.583 -8.525 1.00 0.00 H new ATOM 0 HA LEU A 51 -1.407 5.688 -9.548 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -0.647 4.495 -6.900 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.226 6.149 -6.848 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.027 4.400 -6.531 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.626 5.528 -8.044 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.533 6.700 -7.270 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.268 6.221 -8.963 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.829 3.160 -8.491 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -2.460 3.775 -9.449 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -2.165 2.698 -8.063 1.00 0.00 H new ATOM 821 N ASN A 52 1.454 6.402 -8.089 1.00 0.00 N ATOM 822 CA ASN A 52 2.459 7.398 -7.866 1.00 0.00 C ATOM 823 C ASN A 52 2.887 7.968 -9.206 1.00 0.00 C ATOM 824 O ASN A 52 2.947 9.180 -9.403 1.00 0.00 O ATOM 825 CB ASN A 52 3.611 6.707 -7.118 1.00 0.00 C ATOM 826 CG ASN A 52 4.984 7.147 -7.610 1.00 0.00 C ATOM 827 OD1 ASN A 52 5.427 6.750 -8.684 1.00 0.00 O ATOM 828 ND2 ASN A 52 5.692 7.924 -6.862 1.00 0.00 N ATOM 0 H ASN A 52 1.713 5.472 -7.761 1.00 0.00 H new ATOM 0 HA ASN A 52 2.101 8.234 -7.266 1.00 0.00 H new ATOM 0 HB2 ASN A 52 3.526 6.921 -6.053 1.00 0.00 H new ATOM 0 HB3 ASN A 52 3.517 5.627 -7.234 1.00 0.00 H new ATOM 0 HD21 ASN A 52 6.624 8.211 -7.162 1.00 0.00 H new ATOM 0 HD22 ASN A 52 5.320 8.251 -5.970 1.00 0.00 H new ATOM 835 N ASP A 53 3.150 7.067 -10.132 1.00 0.00 N ATOM 836 CA ASP A 53 3.542 7.452 -11.460 1.00 0.00 C ATOM 837 C ASP A 53 2.366 8.079 -12.211 1.00 0.00 C ATOM 838 O ASP A 53 2.547 8.977 -13.037 1.00 0.00 O ATOM 839 CB ASP A 53 4.036 6.219 -12.227 1.00 0.00 C ATOM 840 CG ASP A 53 5.354 5.695 -11.641 1.00 0.00 C ATOM 841 OD1 ASP A 53 6.226 6.502 -11.357 1.00 0.00 O ATOM 842 OD2 ASP A 53 5.475 4.489 -11.495 1.00 0.00 O ATOM 0 H ASP A 53 3.097 6.060 -9.981 1.00 0.00 H new ATOM 0 HA ASP A 53 4.342 8.188 -11.386 1.00 0.00 H new ATOM 0 HB2 ASP A 53 3.280 5.435 -12.187 1.00 0.00 H new ATOM 0 HB3 ASP A 53 4.177 6.473 -13.278 1.00 0.00 H new ATOM 847 N ALA A 54 1.169 7.553 -11.944 1.00 0.00 N ATOM 848 CA ALA A 54 -0.049 8.009 -12.628 1.00 0.00 C ATOM 849 C ALA A 54 -0.560 9.366 -12.168 1.00 0.00 C ATOM 850 O ALA A 54 -1.031 10.164 -12.981 1.00 0.00 O ATOM 851 CB ALA A 54 -1.153 7.012 -12.342 1.00 0.00 C ATOM 0 H ALA A 54 1.014 6.812 -11.261 1.00 0.00 H new ATOM 0 HA ALA A 54 0.211 8.093 -13.683 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -2.069 7.330 -12.840 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -0.861 6.029 -12.712 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -1.325 6.958 -11.267 1.00 0.00 H new ATOM 857 N GLN A 55 -0.509 9.602 -10.865 1.00 0.00 N ATOM 858 CA GLN A 55 -1.019 10.842 -10.309 1.00 0.00 C ATOM 859 C GLN A 55 0.000 11.943 -10.399 1.00 0.00 C ATOM 860 O GLN A 55 -0.321 13.060 -10.813 1.00 0.00 O ATOM 861 CB GLN A 55 -1.377 10.642 -8.840 1.00 0.00 C ATOM 862 CG GLN A 55 -2.602 9.737 -8.709 1.00 0.00 C ATOM 863 CD GLN A 55 -2.954 9.553 -7.236 1.00 0.00 C ATOM 864 OE1 GLN A 55 -3.963 8.931 -6.914 1.00 0.00 O ATOM 865 NE2 GLN A 55 -2.185 10.072 -6.317 1.00 0.00 N ATOM 0 H GLN A 55 -0.122 8.954 -10.179 1.00 0.00 H new ATOM 0 HA GLN A 55 -1.900 11.122 -10.886 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -0.533 10.201 -8.310 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -1.578 11.606 -8.373 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -3.447 10.173 -9.242 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -2.401 8.769 -9.168 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -1.347 10.588 -6.585 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -2.422 9.961 -5.331 1.00 0.00 H new ATOM 874 N ALA A 56 1.220 11.618 -9.972 1.00 0.00 N ATOM 875 CA ALA A 56 2.311 12.601 -9.951 1.00 0.00 C ATOM 876 C ALA A 56 1.747 13.958 -9.472 1.00 0.00 C ATOM 877 O ALA A 56 1.711 14.931 -10.230 1.00 0.00 O ATOM 878 CB ALA A 56 2.930 12.715 -11.348 1.00 0.00 C ATOM 0 H ALA A 56 1.480 10.690 -9.638 1.00 0.00 H new ATOM 0 HA ALA A 56 3.096 12.285 -9.264 1.00 0.00 H new ATOM 0 HB1 ALA A 56 3.739 13.445 -11.329 1.00 0.00 H new ATOM 0 HB2 ALA A 56 3.324 11.745 -11.652 1.00 0.00 H new ATOM 0 HB3 ALA A 56 2.168 13.036 -12.058 1.00 0.00 H new ATOM 884 N PRO A 57 1.241 13.997 -8.245 1.00 0.00 N ATOM 885 CA PRO A 57 0.583 15.185 -7.634 1.00 0.00 C ATOM 886 C PRO A 57 1.239 16.504 -8.019 1.00 0.00 C ATOM 887 O PRO A 57 2.410 16.748 -7.719 1.00 0.00 O ATOM 888 CB PRO A 57 0.671 14.940 -6.115 1.00 0.00 C ATOM 889 CG PRO A 57 1.366 13.632 -5.950 1.00 0.00 C ATOM 890 CD PRO A 57 1.245 12.908 -7.287 1.00 0.00 C ATOM 0 HA PRO A 57 -0.442 15.285 -7.990 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.223 15.740 -5.622 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -0.322 14.914 -5.666 1.00 0.00 H new ATOM 0 HG2 PRO A 57 2.412 13.779 -5.681 1.00 0.00 H new ATOM 0 HG3 PRO A 57 0.911 13.049 -5.150 1.00 0.00 H new ATOM 0 HD2 PRO A 57 2.079 12.226 -7.454 1.00 0.00 H new ATOM 0 HD3 PRO A 57 0.332 12.316 -7.345 1.00 0.00 H new ATOM 898 N LYS A 58 0.459 17.337 -8.691 1.00 0.00 N ATOM 899 CA LYS A 58 0.927 18.649 -9.141 1.00 0.00 C ATOM 900 C LYS A 58 1.403 19.494 -7.954 1.00 0.00 C ATOM 901 O LYS A 58 0.716 19.503 -6.942 1.00 0.00 O ATOM 902 CB LYS A 58 -0.201 19.389 -9.871 1.00 0.00 C ATOM 903 CG LYS A 58 -0.603 18.615 -11.131 1.00 0.00 C ATOM 904 CD LYS A 58 -1.641 19.422 -11.921 1.00 0.00 C ATOM 905 CE LYS A 58 -2.161 18.588 -13.098 1.00 0.00 C ATOM 906 NZ LYS A 58 -3.419 17.896 -12.700 1.00 0.00 N ATOM 907 OXT LYS A 58 2.445 20.116 -8.073 1.00 0.00 O ATOM 0 H LYS A 58 -0.508 17.130 -8.940 1.00 0.00 H new ATOM 0 HA LYS A 58 1.764 18.495 -9.822 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.062 19.499 -9.211 1.00 0.00 H new ATOM 0 HB3 LYS A 58 0.126 20.394 -10.140 1.00 0.00 H new ATOM 0 HG2 LYS A 58 0.274 18.427 -11.750 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -1.014 17.643 -10.857 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -2.468 19.704 -11.270 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -1.194 20.346 -12.288 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -2.344 19.230 -13.960 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -1.411 17.857 -13.399 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -3.772 17.330 -13.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -3.230 17.272 -11.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.134 18.602 -12.434 1.00 0.00 H new TER 921 LYS A 58