USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 473 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 29 HIS : no HD1:sc= 0.711 K(o=1.6,f=-6.9!) USER MOD Set 1.2: A 59 GLN : amide:sc= 0.918 K(o=1.6,f=-5) USER MOD Set 2.1: A 3 GLN : amide:sc= 0.304 K(o=0.59,f=0) USER MOD Set 2.2: A 48 THR OG1 : rot 180:sc= 0.289 USER MOD Single : A 1 MET CE :methyl 143:sc= -0.21 (180deg=-0.831) USER MOD Single : A 1 MET N :NH3+ 167:sc= 2.51 (180deg=2.24) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -164:sc= 1.14 (180deg=0.915) USER MOD Single : A 10 ASN : amide:sc= -0.311 X(o=-0.31,f=-0.56) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.482 K(o=-0.48,f=-4.9!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= -2.73! C(o=-2.7!,f=-7.2!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= -0.408 USER MOD Single : A 45 GLN : amide:sc= -1.5 K(o=-1.5,f=-9!) USER MOD Single : A 55 GLN : amide:sc= -0.0331 X(o=-0.033,f=-0.1) USER MOD Single : A 62 ASN : amide:sc= -0.458 X(o=-0.46,f=0) USER MOD Single : A 64 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 65 LYS NZ :NH3+ -161:sc= 1.05 (180deg=0.316) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.485 -5.216 0.562 1.00 23.24 N ATOM 2 CA MET A 1 -0.368 -4.275 -0.202 1.00 51.44 C ATOM 3 C MET A 1 0.460 -3.539 -1.249 1.00 11.40 C ATOM 4 O MET A 1 0.039 -2.518 -1.792 1.00 74.32 O ATOM 5 CB MET A 1 -1.036 -3.270 0.744 1.00 22.34 C ATOM 6 CG MET A 1 -0.058 -2.440 1.558 1.00 5.23 C ATOM 7 SD MET A 1 -0.878 -1.245 2.633 1.00 54.25 S ATOM 8 CE MET A 1 -1.884 -2.333 3.642 1.00 63.34 C ATOM 0 H1 MET A 1 -0.029 -5.544 1.405 1.00 23.24 H new ATOM 0 H2 MET A 1 0.725 -6.032 -0.037 1.00 23.24 H new ATOM 0 H3 MET A 1 1.358 -4.733 0.855 1.00 23.24 H new ATOM 0 HA MET A 1 -1.145 -4.848 -0.709 1.00 51.44 H new ATOM 0 HB2 MET A 1 -1.666 -2.600 0.159 1.00 22.34 H new ATOM 0 HB3 MET A 1 -1.693 -3.810 1.426 1.00 22.34 H new ATOM 0 HG2 MET A 1 0.558 -3.104 2.164 1.00 5.23 H new ATOM 0 HG3 MET A 1 0.614 -1.912 0.881 1.00 5.23 H new ATOM 0 HE1 MET A 1 -1.917 -1.954 4.664 1.00 63.34 H new ATOM 0 HE2 MET A 1 -2.895 -2.373 3.237 1.00 63.34 H new ATOM 0 HE3 MET A 1 -1.452 -3.334 3.640 1.00 63.34 H new ATOM 20 N GLU A 2 1.634 -4.076 -1.539 1.00 62.15 N ATOM 21 CA GLU A 2 2.553 -3.461 -2.474 1.00 73.01 C ATOM 22 C GLU A 2 2.394 -4.109 -3.840 1.00 44.32 C ATOM 23 O GLU A 2 2.330 -5.334 -3.946 1.00 4.34 O ATOM 24 CB GLU A 2 4.005 -3.618 -1.996 1.00 33.35 C ATOM 25 CG GLU A 2 4.255 -3.206 -0.547 1.00 44.31 C ATOM 26 CD GLU A 2 3.698 -4.202 0.455 1.00 64.34 C ATOM 27 OE1 GLU A 2 4.230 -5.323 0.542 1.00 50.43 O ATOM 28 OE2 GLU A 2 2.700 -3.877 1.134 1.00 5.50 O ATOM 0 H GLU A 2 1.973 -4.948 -1.133 1.00 62.15 H new ATOM 0 HA GLU A 2 2.323 -2.397 -2.539 1.00 73.01 H new ATOM 0 HB2 GLU A 2 4.301 -4.660 -2.118 1.00 33.35 H new ATOM 0 HB3 GLU A 2 4.651 -3.025 -2.643 1.00 33.35 H new ATOM 0 HG2 GLU A 2 5.327 -3.097 -0.385 1.00 44.31 H new ATOM 0 HG3 GLU A 2 3.805 -2.229 -0.369 1.00 44.31 H new ATOM 35 N GLN A 3 2.314 -3.301 -4.880 1.00 54.14 N ATOM 36 CA GLN A 3 2.185 -3.837 -6.222 1.00 54.52 C ATOM 37 C GLN A 3 3.539 -3.811 -6.921 1.00 72.33 C ATOM 38 O GLN A 3 4.191 -2.771 -6.998 1.00 44.11 O ATOM 39 CB GLN A 3 1.141 -3.052 -7.019 1.00 42.01 C ATOM 40 CG GLN A 3 0.658 -3.778 -8.266 1.00 5.42 C ATOM 41 CD GLN A 3 -0.529 -3.101 -8.916 1.00 65.12 C ATOM 42 OE1 GLN A 3 -0.372 -2.259 -9.796 1.00 35.41 O ATOM 43 NE2 GLN A 3 -1.727 -3.455 -8.470 1.00 2.45 N ATOM 0 H GLN A 3 2.336 -2.283 -4.824 1.00 54.14 H new ATOM 0 HA GLN A 3 1.846 -4.871 -6.159 1.00 54.52 H new ATOM 0 HB2 GLN A 3 0.286 -2.843 -6.376 1.00 42.01 H new ATOM 0 HB3 GLN A 3 1.564 -2.090 -7.309 1.00 42.01 H new ATOM 0 HG2 GLN A 3 1.475 -3.838 -8.985 1.00 5.42 H new ATOM 0 HG3 GLN A 3 0.388 -4.801 -8.004 1.00 5.42 H new ATOM 0 HE21 GLN A 3 -1.811 -4.159 -7.737 1.00 2.45 H new ATOM 0 HE22 GLN A 3 -2.565 -3.023 -8.860 1.00 2.45 H new ATOM 52 N GLY A 4 3.967 -4.965 -7.402 1.00 0.12 N ATOM 53 CA GLY A 4 5.256 -5.071 -8.045 1.00 4.01 C ATOM 54 C GLY A 4 5.182 -5.882 -9.318 1.00 44.41 C ATOM 55 O GLY A 4 4.175 -6.535 -9.587 1.00 34.35 O ATOM 0 H GLY A 4 3.440 -5.837 -7.358 1.00 0.12 H new ATOM 0 HA2 GLY A 4 5.633 -4.073 -8.271 1.00 4.01 H new ATOM 0 HA3 GLY A 4 5.967 -5.533 -7.360 1.00 4.01 H new ATOM 59 N THR A 5 6.242 -5.847 -10.099 1.00 3.35 N ATOM 60 CA THR A 5 6.275 -6.562 -11.360 1.00 13.20 C ATOM 61 C THR A 5 6.948 -7.921 -11.193 1.00 44.43 C ATOM 62 O THR A 5 8.037 -8.022 -10.622 1.00 3.34 O ATOM 63 CB THR A 5 7.010 -5.738 -12.434 1.00 41.40 C ATOM 64 OG1 THR A 5 6.422 -4.431 -12.516 1.00 14.40 O ATOM 65 CG2 THR A 5 6.935 -6.418 -13.795 1.00 13.01 C ATOM 0 H THR A 5 7.094 -5.330 -9.883 1.00 3.35 H new ATOM 0 HA THR A 5 5.246 -6.720 -11.684 1.00 13.20 H new ATOM 0 HB THR A 5 8.059 -5.659 -12.150 1.00 41.40 H new ATOM 0 HG1 THR A 5 6.889 -3.904 -13.198 1.00 14.40 H new ATOM 0 HG21 THR A 5 7.462 -5.814 -14.533 1.00 13.01 H new ATOM 0 HG22 THR A 5 7.397 -7.403 -13.735 1.00 13.01 H new ATOM 0 HG23 THR A 5 5.892 -6.524 -14.092 1.00 13.01 H new ATOM 73 N VAL A 6 6.278 -8.963 -11.664 1.00 23.03 N ATOM 74 CA VAL A 6 6.833 -10.305 -11.645 1.00 43.04 C ATOM 75 C VAL A 6 8.065 -10.364 -12.535 1.00 3.12 C ATOM 76 O VAL A 6 7.964 -10.229 -13.754 1.00 71.22 O ATOM 77 CB VAL A 6 5.803 -11.351 -12.129 1.00 21.33 C ATOM 78 CG1 VAL A 6 6.385 -12.757 -12.087 1.00 72.55 C ATOM 79 CG2 VAL A 6 4.532 -11.275 -11.298 1.00 41.23 C ATOM 0 H VAL A 6 5.343 -8.902 -12.066 1.00 23.03 H new ATOM 0 HA VAL A 6 7.102 -10.541 -10.615 1.00 43.04 H new ATOM 0 HB VAL A 6 5.555 -11.121 -13.165 1.00 21.33 H new ATOM 0 HG11 VAL A 6 5.637 -13.471 -12.433 1.00 72.55 H new ATOM 0 HG12 VAL A 6 7.261 -12.807 -12.733 1.00 72.55 H new ATOM 0 HG13 VAL A 6 6.674 -13.001 -11.065 1.00 72.55 H new ATOM 0 HG21 VAL A 6 3.819 -12.019 -11.654 1.00 41.23 H new ATOM 0 HG22 VAL A 6 4.769 -11.471 -10.252 1.00 41.23 H new ATOM 0 HG23 VAL A 6 4.095 -10.281 -11.391 1.00 41.23 H new ATOM 89 N LYS A 7 9.225 -10.537 -11.919 1.00 65.53 N ATOM 90 CA LYS A 7 10.473 -10.601 -12.659 1.00 1.13 C ATOM 91 C LYS A 7 10.492 -11.865 -13.507 1.00 22.10 C ATOM 92 O LYS A 7 10.620 -11.810 -14.729 1.00 34.53 O ATOM 93 CB LYS A 7 11.664 -10.604 -11.696 1.00 53.43 C ATOM 94 CG LYS A 7 13.015 -10.493 -12.384 1.00 21.22 C ATOM 95 CD LYS A 7 13.390 -9.047 -12.656 1.00 40.43 C ATOM 96 CE LYS A 7 13.731 -8.310 -11.366 1.00 11.14 C ATOM 97 NZ LYS A 7 14.059 -6.882 -11.610 1.00 30.22 N ATOM 0 H LYS A 7 9.326 -10.635 -10.909 1.00 65.53 H new ATOM 0 HA LYS A 7 10.550 -9.726 -13.304 1.00 1.13 H new ATOM 0 HB2 LYS A 7 11.555 -9.775 -10.997 1.00 53.43 H new ATOM 0 HB3 LYS A 7 11.641 -11.522 -11.109 1.00 53.43 H new ATOM 0 HG2 LYS A 7 13.780 -10.956 -11.761 1.00 21.22 H new ATOM 0 HG3 LYS A 7 12.992 -11.046 -13.323 1.00 21.22 H new ATOM 0 HD2 LYS A 7 14.243 -9.012 -13.334 1.00 40.43 H new ATOM 0 HD3 LYS A 7 12.564 -8.543 -13.157 1.00 40.43 H new ATOM 0 HE2 LYS A 7 12.888 -8.376 -10.678 1.00 11.14 H new ATOM 0 HE3 LYS A 7 14.577 -8.799 -10.882 1.00 11.14 H new ATOM 0 HZ1 LYS A 7 14.539 -6.489 -10.776 1.00 30.22 H new ATOM 0 HZ2 LYS A 7 14.684 -6.806 -12.437 1.00 30.22 H new ATOM 0 HZ3 LYS A 7 13.183 -6.350 -11.788 1.00 30.22 H new ATOM 111 N TRP A 8 10.328 -12.994 -12.830 1.00 24.20 N ATOM 112 CA TRP A 8 10.307 -14.300 -13.470 1.00 61.22 C ATOM 113 C TRP A 8 10.059 -15.371 -12.416 1.00 54.12 C ATOM 114 O TRP A 8 10.551 -15.272 -11.296 1.00 22.42 O ATOM 115 CB TRP A 8 11.629 -14.572 -14.207 1.00 31.25 C ATOM 116 CG TRP A 8 11.663 -15.894 -14.915 1.00 53.53 C ATOM 117 CD1 TRP A 8 10.819 -16.316 -15.902 1.00 43.31 C ATOM 118 CD2 TRP A 8 12.597 -16.958 -14.701 1.00 42.12 C ATOM 119 NE1 TRP A 8 11.162 -17.583 -16.304 1.00 31.52 N ATOM 120 CE2 TRP A 8 12.250 -18.000 -15.584 1.00 32.30 C ATOM 121 CE3 TRP A 8 13.685 -17.137 -13.843 1.00 21.55 C ATOM 122 CZ2 TRP A 8 12.959 -19.196 -15.636 1.00 13.13 C ATOM 123 CZ3 TRP A 8 14.389 -18.324 -13.899 1.00 2.20 C ATOM 124 CH2 TRP A 8 14.022 -19.342 -14.787 1.00 33.14 C ATOM 0 H TRP A 8 10.205 -13.028 -11.818 1.00 24.20 H new ATOM 0 HA TRP A 8 9.504 -14.320 -14.207 1.00 61.22 H new ATOM 0 HB2 TRP A 8 11.801 -13.777 -14.932 1.00 31.25 H new ATOM 0 HB3 TRP A 8 12.449 -14.532 -13.490 1.00 31.25 H new ATOM 0 HD1 TRP A 8 10.002 -15.738 -16.307 1.00 43.31 H new ATOM 0 HE1 TRP A 8 10.684 -18.126 -17.023 1.00 31.52 H new ATOM 0 HE3 TRP A 8 13.971 -16.361 -13.148 1.00 21.55 H new ATOM 0 HZ2 TRP A 8 12.680 -19.982 -16.323 1.00 13.13 H new ATOM 0 HZ3 TRP A 8 15.237 -18.469 -13.246 1.00 2.20 H new ATOM 0 HH2 TRP A 8 14.589 -20.261 -14.802 1.00 33.14 H new ATOM 135 N PHE A 9 9.271 -16.373 -12.756 1.00 72.54 N ATOM 136 CA PHE A 9 9.042 -17.480 -11.848 1.00 35.22 C ATOM 137 C PHE A 9 10.179 -18.483 -11.976 1.00 32.32 C ATOM 138 O PHE A 9 10.170 -19.348 -12.846 1.00 63.25 O ATOM 139 CB PHE A 9 7.672 -18.135 -12.109 1.00 34.54 C ATOM 140 CG PHE A 9 7.369 -18.421 -13.560 1.00 5.21 C ATOM 141 CD1 PHE A 9 6.969 -17.403 -14.414 1.00 10.30 C ATOM 142 CD2 PHE A 9 7.468 -19.709 -14.063 1.00 35.24 C ATOM 143 CE1 PHE A 9 6.678 -17.665 -15.738 1.00 63.11 C ATOM 144 CE2 PHE A 9 7.179 -19.975 -15.387 1.00 42.20 C ATOM 145 CZ PHE A 9 6.784 -18.951 -16.226 1.00 12.24 C ATOM 0 H PHE A 9 8.782 -16.443 -13.648 1.00 72.54 H new ATOM 0 HA PHE A 9 9.023 -17.107 -10.824 1.00 35.22 H new ATOM 0 HB2 PHE A 9 7.621 -19.070 -11.551 1.00 34.54 H new ATOM 0 HB3 PHE A 9 6.893 -17.484 -11.712 1.00 34.54 H new ATOM 0 HD1 PHE A 9 6.884 -16.394 -14.039 1.00 10.30 H new ATOM 0 HD2 PHE A 9 7.775 -20.514 -13.412 1.00 35.24 H new ATOM 0 HE1 PHE A 9 6.367 -16.863 -16.392 1.00 63.11 H new ATOM 0 HE2 PHE A 9 7.262 -20.983 -15.766 1.00 42.20 H new ATOM 0 HZ PHE A 9 6.559 -19.157 -17.262 1.00 12.24 H new ATOM 155 N ASN A 10 11.180 -18.347 -11.114 1.00 11.42 N ATOM 156 CA ASN A 10 12.365 -19.188 -11.204 1.00 72.11 C ATOM 157 C ASN A 10 12.056 -20.642 -10.852 1.00 4.02 C ATOM 158 O ASN A 10 12.171 -21.065 -9.700 1.00 31.45 O ATOM 159 CB ASN A 10 13.538 -18.642 -10.356 1.00 63.14 C ATOM 160 CG ASN A 10 13.155 -18.118 -8.974 1.00 14.32 C ATOM 161 OD1 ASN A 10 13.792 -17.205 -8.456 1.00 62.12 O ATOM 162 ND2 ASN A 10 12.130 -18.683 -8.363 1.00 63.43 N ATOM 0 H ASN A 10 11.195 -17.669 -10.352 1.00 11.42 H new ATOM 0 HA ASN A 10 12.685 -19.162 -12.246 1.00 72.11 H new ATOM 0 HB2 ASN A 10 14.276 -19.434 -10.234 1.00 63.14 H new ATOM 0 HB3 ASN A 10 14.022 -17.838 -10.910 1.00 63.14 H new ATOM 0 HD21 ASN A 10 11.849 -18.363 -7.436 1.00 63.43 H new ATOM 0 HD22 ASN A 10 11.619 -19.440 -8.818 1.00 63.43 H new ATOM 169 N ALA A 11 11.637 -21.396 -11.866 1.00 31.12 N ATOM 170 CA ALA A 11 11.377 -22.823 -11.732 1.00 62.41 C ATOM 171 C ALA A 11 12.670 -23.567 -11.436 1.00 34.54 C ATOM 172 O ALA A 11 12.655 -24.696 -10.950 1.00 31.43 O ATOM 173 CB ALA A 11 10.729 -23.357 -13.000 1.00 74.21 C ATOM 0 H ALA A 11 11.469 -21.032 -12.804 1.00 31.12 H new ATOM 0 HA ALA A 11 10.691 -22.982 -10.900 1.00 62.41 H new ATOM 0 HB1 ALA A 11 10.539 -24.425 -12.890 1.00 74.21 H new ATOM 0 HB2 ALA A 11 9.787 -22.837 -13.174 1.00 74.21 H new ATOM 0 HB3 ALA A 11 11.396 -23.193 -13.846 1.00 74.21 H new ATOM 179 N GLU A 12 13.785 -22.909 -11.739 1.00 21.44 N ATOM 180 CA GLU A 12 15.108 -23.406 -11.389 1.00 52.11 C ATOM 181 C GLU A 12 15.175 -23.681 -9.891 1.00 72.24 C ATOM 182 O GLU A 12 15.725 -24.689 -9.447 1.00 11.52 O ATOM 183 CB GLU A 12 16.157 -22.362 -11.778 1.00 52.45 C ATOM 184 CG GLU A 12 17.589 -22.838 -11.626 1.00 35.55 C ATOM 185 CD GLU A 12 18.592 -21.724 -11.836 1.00 4.34 C ATOM 186 OE1 GLU A 12 18.497 -21.011 -12.857 1.00 54.34 O ATOM 187 OE2 GLU A 12 19.473 -21.546 -10.972 1.00 4.34 O ATOM 0 H GLU A 12 13.795 -22.017 -12.234 1.00 21.44 H new ATOM 0 HA GLU A 12 15.305 -24.334 -11.926 1.00 52.11 H new ATOM 0 HB2 GLU A 12 15.992 -22.065 -12.814 1.00 52.45 H new ATOM 0 HB3 GLU A 12 16.014 -21.472 -11.165 1.00 52.45 H new ATOM 0 HG2 GLU A 12 17.724 -23.263 -10.631 1.00 35.55 H new ATOM 0 HG3 GLU A 12 17.782 -23.637 -12.342 1.00 35.55 H new ATOM 194 N LYS A 13 14.588 -22.775 -9.120 1.00 31.21 N ATOM 195 CA LYS A 13 14.526 -22.919 -7.677 1.00 42.13 C ATOM 196 C LYS A 13 13.207 -23.570 -7.282 1.00 2.02 C ATOM 197 O LYS A 13 13.126 -24.290 -6.287 1.00 24.42 O ATOM 198 CB LYS A 13 14.657 -21.552 -7.004 1.00 5.34 C ATOM 199 CG LYS A 13 15.891 -20.769 -7.438 1.00 41.52 C ATOM 200 CD LYS A 13 17.178 -21.502 -7.095 1.00 12.53 C ATOM 201 CE LYS A 13 18.401 -20.734 -7.577 1.00 12.12 C ATOM 202 NZ LYS A 13 19.672 -21.401 -7.189 1.00 72.21 N ATOM 0 H LYS A 13 14.146 -21.928 -9.476 1.00 31.21 H new ATOM 0 HA LYS A 13 15.351 -23.551 -7.348 1.00 42.13 H new ATOM 0 HB2 LYS A 13 13.767 -20.962 -7.225 1.00 5.34 H new ATOM 0 HB3 LYS A 13 14.688 -21.691 -5.923 1.00 5.34 H new ATOM 0 HG2 LYS A 13 15.849 -20.592 -8.513 1.00 41.52 H new ATOM 0 HG3 LYS A 13 15.890 -19.792 -6.954 1.00 41.52 H new ATOM 0 HD2 LYS A 13 17.239 -21.647 -6.016 1.00 12.53 H new ATOM 0 HD3 LYS A 13 17.166 -22.493 -7.550 1.00 12.53 H new ATOM 0 HE2 LYS A 13 18.361 -20.635 -8.662 1.00 12.12 H new ATOM 0 HE3 LYS A 13 18.381 -19.726 -7.164 1.00 12.12 H new ATOM 0 HZ1 LYS A 13 20.477 -20.843 -7.538 1.00 72.21 H new ATOM 0 HZ2 LYS A 13 19.724 -21.473 -6.153 1.00 72.21 H new ATOM 0 HZ3 LYS A 13 19.705 -22.354 -7.604 1.00 72.21 H new ATOM 216 N GLY A 14 12.175 -23.315 -8.079 1.00 63.51 N ATOM 217 CA GLY A 14 10.872 -23.897 -7.824 1.00 14.53 C ATOM 218 C GLY A 14 9.918 -22.918 -7.175 1.00 14.45 C ATOM 219 O GLY A 14 8.971 -23.321 -6.500 1.00 2.42 O ATOM 0 H GLY A 14 12.219 -22.712 -8.901 1.00 63.51 H new ATOM 0 HA2 GLY A 14 10.444 -24.248 -8.763 1.00 14.53 H new ATOM 0 HA3 GLY A 14 10.987 -24.769 -7.180 1.00 14.53 H new ATOM 223 N PHE A 15 10.152 -21.631 -7.400 1.00 53.31 N ATOM 224 CA PHE A 15 9.381 -20.584 -6.740 1.00 42.15 C ATOM 225 C PHE A 15 9.160 -19.418 -7.692 1.00 62.41 C ATOM 226 O PHE A 15 9.441 -19.526 -8.887 1.00 43.13 O ATOM 227 CB PHE A 15 10.112 -20.087 -5.483 1.00 22.43 C ATOM 228 CG PHE A 15 10.319 -21.141 -4.430 1.00 53.40 C ATOM 229 CD1 PHE A 15 9.275 -21.527 -3.604 1.00 13.24 C ATOM 230 CD2 PHE A 15 11.558 -21.739 -4.264 1.00 10.33 C ATOM 231 CE1 PHE A 15 9.465 -22.492 -2.634 1.00 32.33 C ATOM 232 CE2 PHE A 15 11.752 -22.705 -3.295 1.00 42.20 C ATOM 233 CZ PHE A 15 10.704 -23.082 -2.479 1.00 21.02 C ATOM 0 H PHE A 15 10.871 -21.286 -8.036 1.00 53.31 H new ATOM 0 HA PHE A 15 8.417 -21.001 -6.448 1.00 42.15 H new ATOM 0 HB2 PHE A 15 11.083 -19.687 -5.776 1.00 22.43 H new ATOM 0 HB3 PHE A 15 9.545 -19.263 -5.049 1.00 22.43 H new ATOM 0 HD1 PHE A 15 8.304 -21.069 -3.720 1.00 13.24 H new ATOM 0 HD2 PHE A 15 12.381 -21.447 -4.899 1.00 10.33 H new ATOM 0 HE1 PHE A 15 8.644 -22.785 -1.996 1.00 32.33 H new ATOM 0 HE2 PHE A 15 12.722 -23.164 -3.176 1.00 42.20 H new ATOM 0 HZ PHE A 15 10.853 -23.837 -1.721 1.00 21.02 H new ATOM 243 N GLY A 16 8.676 -18.304 -7.162 1.00 52.33 N ATOM 244 CA GLY A 16 8.491 -17.117 -7.973 1.00 22.35 C ATOM 245 C GLY A 16 9.432 -16.004 -7.560 1.00 33.21 C ATOM 246 O GLY A 16 9.903 -15.983 -6.423 1.00 62.21 O ATOM 0 H GLY A 16 8.408 -18.200 -6.183 1.00 52.33 H new ATOM 0 HA2 GLY A 16 8.657 -17.363 -9.022 1.00 22.35 H new ATOM 0 HA3 GLY A 16 7.460 -16.773 -7.885 1.00 22.35 H new ATOM 250 N PHE A 17 9.728 -15.097 -8.477 1.00 43.25 N ATOM 251 CA PHE A 17 10.588 -13.963 -8.172 1.00 55.03 C ATOM 252 C PHE A 17 9.926 -12.674 -8.664 1.00 13.21 C ATOM 253 O PHE A 17 9.444 -12.609 -9.799 1.00 34.15 O ATOM 254 CB PHE A 17 11.948 -14.180 -8.848 1.00 54.31 C ATOM 255 CG PHE A 17 13.045 -13.271 -8.383 1.00 2.21 C ATOM 256 CD1 PHE A 17 13.805 -13.598 -7.274 1.00 72.51 C ATOM 257 CD2 PHE A 17 13.332 -12.103 -9.069 1.00 5.13 C ATOM 258 CE1 PHE A 17 14.832 -12.776 -6.856 1.00 63.33 C ATOM 259 CE2 PHE A 17 14.356 -11.276 -8.655 1.00 24.52 C ATOM 260 CZ PHE A 17 15.107 -11.613 -7.548 1.00 43.11 C ATOM 0 H PHE A 17 9.386 -15.123 -9.438 1.00 43.25 H new ATOM 0 HA PHE A 17 10.740 -13.876 -7.096 1.00 55.03 H new ATOM 0 HB2 PHE A 17 12.258 -15.212 -8.681 1.00 54.31 H new ATOM 0 HB3 PHE A 17 11.825 -14.054 -9.924 1.00 54.31 H new ATOM 0 HD1 PHE A 17 13.592 -14.506 -6.730 1.00 72.51 H new ATOM 0 HD2 PHE A 17 12.748 -11.836 -9.938 1.00 5.13 H new ATOM 0 HE1 PHE A 17 15.419 -13.042 -5.990 1.00 63.33 H new ATOM 0 HE2 PHE A 17 14.569 -10.366 -9.197 1.00 24.52 H new ATOM 0 HZ PHE A 17 15.910 -10.968 -7.223 1.00 43.11 H new ATOM 270 N ILE A 18 9.910 -11.653 -7.816 1.00 64.05 N ATOM 271 CA ILE A 18 9.233 -10.398 -8.132 1.00 54.31 C ATOM 272 C ILE A 18 10.105 -9.210 -7.744 1.00 24.31 C ATOM 273 O ILE A 18 10.890 -9.291 -6.796 1.00 22.02 O ATOM 274 CB ILE A 18 7.865 -10.295 -7.404 1.00 43.40 C ATOM 275 CG1 ILE A 18 6.943 -11.438 -7.837 1.00 64.23 C ATOM 276 CG2 ILE A 18 7.197 -8.950 -7.667 1.00 23.11 C ATOM 277 CD1 ILE A 18 5.564 -11.382 -7.212 1.00 74.03 C ATOM 0 H ILE A 18 10.359 -11.668 -6.900 1.00 64.05 H new ATOM 0 HA ILE A 18 9.056 -10.383 -9.207 1.00 54.31 H new ATOM 0 HB ILE A 18 8.050 -10.375 -6.333 1.00 43.40 H new ATOM 0 HG12 ILE A 18 6.841 -11.419 -8.922 1.00 64.23 H new ATOM 0 HG13 ILE A 18 7.411 -12.388 -7.578 1.00 64.23 H new ATOM 0 HG21 ILE A 18 6.242 -8.910 -7.144 1.00 23.11 H new ATOM 0 HG22 ILE A 18 7.841 -8.147 -7.308 1.00 23.11 H new ATOM 0 HG23 ILE A 18 7.030 -8.830 -8.737 1.00 23.11 H new ATOM 0 HD11 ILE A 18 4.969 -12.224 -7.567 1.00 74.03 H new ATOM 0 HD12 ILE A 18 5.654 -11.433 -6.127 1.00 74.03 H new ATOM 0 HD13 ILE A 18 5.075 -10.449 -7.492 1.00 74.03 H new ATOM 289 N GLU A 19 9.986 -8.118 -8.487 1.00 53.25 N ATOM 290 CA GLU A 19 10.734 -6.917 -8.174 1.00 20.42 C ATOM 291 C GLU A 19 9.847 -5.897 -7.466 1.00 74.12 C ATOM 292 O GLU A 19 8.749 -5.574 -7.923 1.00 34.43 O ATOM 293 CB GLU A 19 11.361 -6.306 -9.430 1.00 44.01 C ATOM 294 CG GLU A 19 10.377 -5.941 -10.527 1.00 33.55 C ATOM 295 CD GLU A 19 11.042 -5.182 -11.655 1.00 25.41 C ATOM 296 OE1 GLU A 19 11.738 -5.813 -12.478 1.00 43.03 O ATOM 297 OE2 GLU A 19 10.899 -3.943 -11.707 1.00 71.04 O ATOM 0 H GLU A 19 9.381 -8.043 -9.305 1.00 53.25 H new ATOM 0 HA GLU A 19 11.544 -7.198 -7.500 1.00 20.42 H new ATOM 0 HB2 GLU A 19 11.911 -5.410 -9.144 1.00 44.01 H new ATOM 0 HB3 GLU A 19 12.088 -7.011 -9.834 1.00 44.01 H new ATOM 0 HG2 GLU A 19 9.920 -6.849 -10.921 1.00 33.55 H new ATOM 0 HG3 GLU A 19 9.574 -5.336 -10.107 1.00 33.55 H new ATOM 304 N ARG A 20 10.325 -5.414 -6.334 1.00 52.04 N ATOM 305 CA ARG A 20 9.614 -4.411 -5.562 1.00 10.22 C ATOM 306 C ARG A 20 10.471 -3.151 -5.474 1.00 23.20 C ATOM 307 O ARG A 20 11.681 -3.208 -5.675 1.00 23.33 O ATOM 308 CB ARG A 20 9.296 -4.964 -4.165 1.00 10.22 C ATOM 309 CG ARG A 20 8.462 -4.048 -3.276 1.00 35.35 C ATOM 310 CD ARG A 20 7.013 -3.938 -3.742 1.00 51.34 C ATOM 311 NE ARG A 20 6.845 -3.045 -4.892 1.00 45.34 N ATOM 312 CZ ARG A 20 6.537 -1.748 -4.785 1.00 1.53 C ATOM 313 NH1 ARG A 20 6.440 -1.181 -3.586 1.00 13.30 N ATOM 314 NH2 ARG A 20 6.341 -1.019 -5.875 1.00 72.01 N ATOM 0 H ARG A 20 11.213 -5.704 -5.925 1.00 52.04 H new ATOM 0 HA ARG A 20 8.672 -4.159 -6.048 1.00 10.22 H new ATOM 0 HB2 ARG A 20 8.769 -5.911 -4.279 1.00 10.22 H new ATOM 0 HB3 ARG A 20 10.235 -5.181 -3.656 1.00 10.22 H new ATOM 0 HG2 ARG A 20 8.483 -4.423 -2.253 1.00 35.35 H new ATOM 0 HG3 ARG A 20 8.911 -3.055 -3.261 1.00 35.35 H new ATOM 0 HD2 ARG A 20 6.645 -4.930 -4.003 1.00 51.34 H new ATOM 0 HD3 ARG A 20 6.399 -3.578 -2.917 1.00 51.34 H new ATOM 0 HE ARG A 20 6.970 -3.435 -5.826 1.00 45.34 H new ATOM 0 HH11 ARG A 20 6.601 -1.736 -2.745 1.00 13.30 H new ATOM 0 HH12 ARG A 20 6.205 -0.192 -3.507 1.00 13.30 H new ATOM 0 HH21 ARG A 20 6.425 -1.447 -6.797 1.00 72.01 H new ATOM 0 HH22 ARG A 20 6.106 -0.030 -5.792 1.00 72.01 H new ATOM 328 N GLU A 21 9.842 -2.023 -5.189 1.00 45.32 N ATOM 329 CA GLU A 21 10.542 -0.747 -5.088 1.00 21.22 C ATOM 330 C GLU A 21 11.564 -0.771 -3.951 1.00 12.12 C ATOM 331 O GLU A 21 12.625 -0.155 -4.037 1.00 33.51 O ATOM 332 CB GLU A 21 9.523 0.368 -4.867 1.00 15.11 C ATOM 333 CG GLU A 21 10.120 1.759 -4.801 1.00 31.14 C ATOM 334 CD GLU A 21 9.054 2.823 -4.669 1.00 3.31 C ATOM 335 OE1 GLU A 21 8.636 3.113 -3.526 1.00 15.01 O ATOM 336 OE2 GLU A 21 8.616 3.356 -5.706 1.00 13.22 O ATOM 0 H GLU A 21 8.838 -1.962 -5.021 1.00 45.32 H new ATOM 0 HA GLU A 21 11.084 -0.566 -6.016 1.00 21.22 H new ATOM 0 HB2 GLU A 21 8.790 0.339 -5.673 1.00 15.11 H new ATOM 0 HB3 GLU A 21 8.985 0.173 -3.940 1.00 15.11 H new ATOM 0 HG2 GLU A 21 10.803 1.822 -3.953 1.00 31.14 H new ATOM 0 HG3 GLU A 21 10.709 1.944 -5.699 1.00 31.14 H new ATOM 343 N ASN A 22 11.238 -1.505 -2.892 1.00 23.24 N ATOM 344 CA ASN A 22 12.108 -1.606 -1.723 1.00 65.45 C ATOM 345 C ASN A 22 13.273 -2.549 -2.011 1.00 64.42 C ATOM 346 O ASN A 22 14.271 -2.568 -1.289 1.00 31.41 O ATOM 347 CB ASN A 22 11.335 -2.131 -0.499 1.00 30.33 C ATOM 348 CG ASN A 22 9.995 -1.444 -0.263 1.00 52.20 C ATOM 349 OD1 ASN A 22 9.247 -1.150 -1.199 1.00 42.11 O ATOM 350 ND2 ASN A 22 9.683 -1.178 0.995 1.00 63.13 N ATOM 0 H ASN A 22 10.374 -2.041 -2.818 1.00 23.24 H new ATOM 0 HA ASN A 22 12.484 -0.606 -1.505 1.00 65.45 H new ATOM 0 HB2 ASN A 22 11.165 -3.201 -0.622 1.00 30.33 H new ATOM 0 HB3 ASN A 22 11.955 -2.007 0.389 1.00 30.33 H new ATOM 0 HD21 ASN A 22 8.801 -0.716 1.215 1.00 63.13 H new ATOM 0 HD22 ASN A 22 10.325 -1.435 1.745 1.00 63.13 H new ATOM 357 N GLY A 23 13.130 -3.327 -3.073 1.00 12.15 N ATOM 358 CA GLY A 23 14.125 -4.317 -3.424 1.00 12.14 C ATOM 359 C GLY A 23 13.587 -5.294 -4.444 1.00 61.33 C ATOM 360 O GLY A 23 12.503 -5.855 -4.263 1.00 31.11 O ATOM 0 H GLY A 23 12.331 -3.288 -3.706 1.00 12.15 H new ATOM 0 HA2 GLY A 23 15.010 -3.821 -3.823 1.00 12.14 H new ATOM 0 HA3 GLY A 23 14.437 -4.856 -2.529 1.00 12.14 H new ATOM 364 N ASP A 24 14.315 -5.488 -5.529 1.00 2.03 N ATOM 365 CA ASP A 24 13.860 -6.362 -6.601 1.00 4.13 C ATOM 366 C ASP A 24 14.464 -7.754 -6.462 1.00 53.45 C ATOM 367 O ASP A 24 15.088 -8.281 -7.382 1.00 62.33 O ATOM 368 CB ASP A 24 14.195 -5.750 -7.967 1.00 2.22 C ATOM 369 CG ASP A 24 15.655 -5.376 -8.118 1.00 3.42 C ATOM 370 OD1 ASP A 24 16.080 -4.386 -7.487 1.00 51.31 O ATOM 371 OD2 ASP A 24 16.370 -6.058 -8.879 1.00 55.13 O ATOM 0 H ASP A 24 15.223 -5.054 -5.693 1.00 2.03 H new ATOM 0 HA ASP A 24 12.777 -6.462 -6.527 1.00 4.13 H new ATOM 0 HB2 ASP A 24 13.927 -6.459 -8.750 1.00 2.22 H new ATOM 0 HB3 ASP A 24 13.583 -4.861 -8.118 1.00 2.22 H new ATOM 376 N ASP A 25 14.223 -8.356 -5.310 1.00 1.42 N ATOM 377 CA ASP A 25 14.731 -9.685 -5.001 1.00 0.12 C ATOM 378 C ASP A 25 13.782 -10.400 -4.050 1.00 75.55 C ATOM 379 O ASP A 25 14.204 -11.136 -3.155 1.00 22.21 O ATOM 380 CB ASP A 25 16.142 -9.603 -4.399 1.00 45.03 C ATOM 381 CG ASP A 25 16.248 -8.622 -3.247 1.00 42.23 C ATOM 382 OD1 ASP A 25 16.318 -7.403 -3.508 1.00 75.54 O ATOM 383 OD2 ASP A 25 16.302 -9.064 -2.081 1.00 14.33 O ATOM 0 H ASP A 25 13.670 -7.939 -4.561 1.00 1.42 H new ATOM 0 HA ASP A 25 14.793 -10.256 -5.927 1.00 0.12 H new ATOM 0 HB2 ASP A 25 16.439 -10.593 -4.053 1.00 45.03 H new ATOM 0 HB3 ASP A 25 16.846 -9.314 -5.179 1.00 45.03 H new ATOM 388 N VAL A 26 12.491 -10.212 -4.281 1.00 33.41 N ATOM 389 CA VAL A 26 11.471 -10.786 -3.420 1.00 4.24 C ATOM 390 C VAL A 26 11.125 -12.204 -3.870 1.00 31.44 C ATOM 391 O VAL A 26 10.676 -12.418 -5.000 1.00 24.31 O ATOM 392 CB VAL A 26 10.193 -9.919 -3.420 1.00 72.15 C ATOM 393 CG1 VAL A 26 9.175 -10.455 -2.427 1.00 1.45 C ATOM 394 CG2 VAL A 26 10.526 -8.466 -3.115 1.00 40.33 C ATOM 0 H VAL A 26 12.126 -9.665 -5.060 1.00 33.41 H new ATOM 0 HA VAL A 26 11.873 -10.818 -2.407 1.00 4.24 H new ATOM 0 HB VAL A 26 9.754 -9.967 -4.416 1.00 72.15 H new ATOM 0 HG11 VAL A 26 8.284 -9.828 -2.445 1.00 1.45 H new ATOM 0 HG12 VAL A 26 8.906 -11.476 -2.697 1.00 1.45 H new ATOM 0 HG13 VAL A 26 9.604 -10.446 -1.425 1.00 1.45 H new ATOM 0 HG21 VAL A 26 9.611 -7.874 -3.120 1.00 40.33 H new ATOM 0 HG22 VAL A 26 10.996 -8.399 -2.134 1.00 40.33 H new ATOM 0 HG23 VAL A 26 11.210 -8.083 -3.872 1.00 40.33 H new ATOM 404 N PHE A 27 11.342 -13.168 -2.985 1.00 75.11 N ATOM 405 CA PHE A 27 11.063 -14.565 -3.294 1.00 73.42 C ATOM 406 C PHE A 27 9.622 -14.919 -2.947 1.00 33.12 C ATOM 407 O PHE A 27 9.188 -14.762 -1.805 1.00 33.33 O ATOM 408 CB PHE A 27 12.026 -15.488 -2.542 1.00 22.11 C ATOM 409 CG PHE A 27 13.464 -15.316 -2.947 1.00 32.24 C ATOM 410 CD1 PHE A 27 13.961 -15.956 -4.070 1.00 64.41 C ATOM 411 CD2 PHE A 27 14.317 -14.512 -2.206 1.00 4.44 C ATOM 412 CE1 PHE A 27 15.280 -15.798 -4.447 1.00 43.42 C ATOM 413 CE2 PHE A 27 15.637 -14.352 -2.578 1.00 0.12 C ATOM 414 CZ PHE A 27 16.119 -14.995 -3.700 1.00 45.22 C ATOM 0 H PHE A 27 11.710 -13.009 -2.047 1.00 75.11 H new ATOM 0 HA PHE A 27 11.207 -14.707 -4.365 1.00 73.42 H new ATOM 0 HB2 PHE A 27 11.934 -15.302 -1.472 1.00 22.11 H new ATOM 0 HB3 PHE A 27 11.731 -16.523 -2.712 1.00 22.11 H new ATOM 0 HD1 PHE A 27 13.310 -16.586 -4.658 1.00 64.41 H new ATOM 0 HD2 PHE A 27 13.945 -14.005 -1.328 1.00 4.44 H new ATOM 0 HE1 PHE A 27 15.655 -16.302 -5.325 1.00 43.42 H new ATOM 0 HE2 PHE A 27 16.292 -13.724 -1.992 1.00 0.12 H new ATOM 0 HZ PHE A 27 17.151 -14.870 -3.993 1.00 45.22 H new ATOM 424 N VAL A 28 8.886 -15.397 -3.934 1.00 61.40 N ATOM 425 CA VAL A 28 7.489 -15.754 -3.747 1.00 13.51 C ATOM 426 C VAL A 28 7.359 -17.222 -3.374 1.00 40.15 C ATOM 427 O VAL A 28 7.895 -18.092 -4.060 1.00 12.21 O ATOM 428 CB VAL A 28 6.663 -15.486 -5.022 1.00 21.11 C ATOM 429 CG1 VAL A 28 5.183 -15.742 -4.779 1.00 75.12 C ATOM 430 CG2 VAL A 28 6.891 -14.068 -5.513 1.00 65.24 C ATOM 0 H VAL A 28 9.235 -15.548 -4.881 1.00 61.40 H new ATOM 0 HA VAL A 28 7.102 -15.132 -2.939 1.00 13.51 H new ATOM 0 HB VAL A 28 6.998 -16.177 -5.795 1.00 21.11 H new ATOM 0 HG11 VAL A 28 4.625 -15.545 -5.694 1.00 75.12 H new ATOM 0 HG12 VAL A 28 5.037 -16.780 -4.481 1.00 75.12 H new ATOM 0 HG13 VAL A 28 4.825 -15.084 -3.987 1.00 75.12 H new ATOM 0 HG21 VAL A 28 6.301 -13.895 -6.413 1.00 65.24 H new ATOM 0 HG22 VAL A 28 6.588 -13.362 -4.740 1.00 65.24 H new ATOM 0 HG23 VAL A 28 7.948 -13.927 -5.739 1.00 65.24 H new ATOM 440 N HIS A 29 6.650 -17.490 -2.287 1.00 12.11 N ATOM 441 CA HIS A 29 6.425 -18.858 -1.845 1.00 24.13 C ATOM 442 C HIS A 29 5.151 -19.412 -2.472 1.00 43.21 C ATOM 443 O HIS A 29 4.186 -18.676 -2.689 1.00 24.21 O ATOM 444 CB HIS A 29 6.334 -18.929 -0.317 1.00 4.34 C ATOM 445 CG HIS A 29 7.640 -18.699 0.387 1.00 62.41 C ATOM 446 ND1 HIS A 29 8.499 -19.716 0.741 1.00 43.32 N ATOM 447 CD2 HIS A 29 8.227 -17.556 0.814 1.00 60.20 C ATOM 448 CE1 HIS A 29 9.550 -19.211 1.358 1.00 53.20 C ATOM 449 NE2 HIS A 29 9.413 -17.901 1.416 1.00 61.13 N ATOM 0 H HIS A 29 6.221 -16.778 -1.695 1.00 12.11 H new ATOM 0 HA HIS A 29 7.272 -19.464 -2.167 1.00 24.13 H new ATOM 0 HB2 HIS A 29 5.612 -18.188 0.028 1.00 4.34 H new ATOM 0 HB3 HIS A 29 5.947 -19.907 -0.032 1.00 4.34 H new ATOM 0 HD2 HIS A 29 7.835 -16.556 0.702 1.00 60.20 H new ATOM 0 HE1 HIS A 29 10.383 -19.776 1.750 1.00 53.20 H new ATOM 0 HE2 HIS A 29 10.077 -17.252 1.838 1.00 61.13 H new ATOM 458 N PHE A 30 5.146 -20.712 -2.733 1.00 43.21 N ATOM 459 CA PHE A 30 4.030 -21.364 -3.411 1.00 14.15 C ATOM 460 C PHE A 30 2.818 -21.434 -2.486 1.00 40.24 C ATOM 461 O PHE A 30 1.685 -21.595 -2.932 1.00 44.21 O ATOM 462 CB PHE A 30 4.447 -22.770 -3.861 1.00 4.42 C ATOM 463 CG PHE A 30 3.462 -23.440 -4.778 1.00 43.12 C ATOM 464 CD1 PHE A 30 3.377 -23.069 -6.109 1.00 54.01 C ATOM 465 CD2 PHE A 30 2.629 -24.445 -4.312 1.00 74.35 C ATOM 466 CE1 PHE A 30 2.479 -23.685 -6.958 1.00 44.31 C ATOM 467 CE2 PHE A 30 1.728 -25.064 -5.156 1.00 52.43 C ATOM 468 CZ PHE A 30 1.653 -24.683 -6.482 1.00 64.12 C ATOM 0 H PHE A 30 5.909 -21.342 -2.484 1.00 43.21 H new ATOM 0 HA PHE A 30 3.756 -20.781 -4.290 1.00 14.15 H new ATOM 0 HB2 PHE A 30 5.411 -22.707 -4.365 1.00 4.42 H new ATOM 0 HB3 PHE A 30 4.589 -23.395 -2.979 1.00 4.42 H new ATOM 0 HD1 PHE A 30 4.021 -22.289 -6.488 1.00 54.01 H new ATOM 0 HD2 PHE A 30 2.685 -24.748 -3.277 1.00 74.35 H new ATOM 0 HE1 PHE A 30 2.423 -23.386 -7.994 1.00 44.31 H new ATOM 0 HE2 PHE A 30 1.083 -25.845 -4.780 1.00 52.43 H new ATOM 0 HZ PHE A 30 0.949 -25.165 -7.145 1.00 64.12 H new ATOM 478 N SER A 31 3.064 -21.297 -1.192 1.00 32.41 N ATOM 479 CA SER A 31 1.996 -21.309 -0.208 1.00 24.32 C ATOM 480 C SER A 31 1.308 -19.941 -0.143 1.00 1.42 C ATOM 481 O SER A 31 0.190 -19.818 0.361 1.00 41.53 O ATOM 482 CB SER A 31 2.563 -21.697 1.165 1.00 11.41 C ATOM 483 OG SER A 31 1.537 -21.845 2.136 1.00 73.30 O ATOM 0 H SER A 31 3.998 -21.176 -0.799 1.00 32.41 H new ATOM 0 HA SER A 31 1.250 -22.047 -0.503 1.00 24.32 H new ATOM 0 HB2 SER A 31 3.119 -22.631 1.078 1.00 11.41 H new ATOM 0 HB3 SER A 31 3.269 -20.935 1.495 1.00 11.41 H new ATOM 0 HG SER A 31 1.934 -22.094 2.997 1.00 73.30 H new ATOM 489 N ALA A 32 1.967 -18.921 -0.688 1.00 32.24 N ATOM 490 CA ALA A 32 1.471 -17.552 -0.585 1.00 31.42 C ATOM 491 C ALA A 32 0.759 -17.104 -1.859 1.00 61.44 C ATOM 492 O ALA A 32 0.020 -16.113 -1.849 1.00 73.15 O ATOM 493 CB ALA A 32 2.614 -16.604 -0.260 1.00 64.25 C ATOM 0 H ALA A 32 2.842 -19.016 -1.203 1.00 32.24 H new ATOM 0 HA ALA A 32 0.740 -17.528 0.223 1.00 31.42 H new ATOM 0 HB1 ALA A 32 2.232 -15.586 -0.186 1.00 64.25 H new ATOM 0 HB2 ALA A 32 3.067 -16.892 0.689 1.00 64.25 H new ATOM 0 HB3 ALA A 32 3.364 -16.654 -1.050 1.00 64.25 H new ATOM 499 N ILE A 33 0.985 -17.826 -2.949 1.00 42.32 N ATOM 500 CA ILE A 33 0.360 -17.499 -4.226 1.00 21.52 C ATOM 501 C ILE A 33 -1.120 -17.875 -4.195 1.00 10.41 C ATOM 502 O ILE A 33 -1.504 -18.853 -3.552 1.00 23.52 O ATOM 503 CB ILE A 33 1.072 -18.213 -5.407 1.00 33.14 C ATOM 504 CG1 ILE A 33 0.512 -17.741 -6.755 1.00 53.35 C ATOM 505 CG2 ILE A 33 0.948 -19.726 -5.287 1.00 64.00 C ATOM 506 CD1 ILE A 33 0.724 -16.266 -7.016 1.00 55.54 C ATOM 0 H ILE A 33 1.596 -18.642 -2.975 1.00 42.32 H new ATOM 0 HA ILE A 33 0.455 -16.424 -4.382 1.00 21.52 H new ATOM 0 HB ILE A 33 2.129 -17.949 -5.361 1.00 33.14 H new ATOM 0 HG12 ILE A 33 0.981 -18.314 -7.555 1.00 53.35 H new ATOM 0 HG13 ILE A 33 -0.556 -17.958 -6.792 1.00 53.35 H new ATOM 0 HG21 ILE A 33 1.455 -20.200 -6.127 1.00 64.00 H new ATOM 0 HG22 ILE A 33 1.405 -20.056 -4.354 1.00 64.00 H new ATOM 0 HG23 ILE A 33 -0.105 -20.006 -5.294 1.00 64.00 H new ATOM 0 HD11 ILE A 33 0.303 -16.004 -7.987 1.00 55.54 H new ATOM 0 HD12 ILE A 33 0.231 -15.684 -6.237 1.00 55.54 H new ATOM 0 HD13 ILE A 33 1.791 -16.046 -7.012 1.00 55.54 H new ATOM 518 N GLN A 34 -1.947 -17.088 -4.864 1.00 45.24 N ATOM 519 CA GLN A 34 -3.378 -17.341 -4.881 1.00 71.13 C ATOM 520 C GLN A 34 -3.760 -18.164 -6.102 1.00 52.33 C ATOM 521 O GLN A 34 -3.085 -18.113 -7.132 1.00 24.25 O ATOM 522 CB GLN A 34 -4.169 -16.031 -4.885 1.00 53.24 C ATOM 523 CG GLN A 34 -3.911 -15.160 -6.107 1.00 72.44 C ATOM 524 CD GLN A 34 -5.021 -14.155 -6.352 1.00 43.13 C ATOM 525 OE1 GLN A 34 -4.993 -13.038 -5.841 1.00 11.22 O ATOM 526 NE2 GLN A 34 -6.004 -14.544 -7.145 1.00 62.11 N ATOM 0 H GLN A 34 -1.653 -16.272 -5.400 1.00 45.24 H new ATOM 0 HA GLN A 34 -3.625 -17.898 -3.977 1.00 71.13 H new ATOM 0 HB2 GLN A 34 -5.233 -16.260 -4.832 1.00 53.24 H new ATOM 0 HB3 GLN A 34 -3.920 -15.464 -3.988 1.00 53.24 H new ATOM 0 HG2 GLN A 34 -2.968 -14.630 -5.978 1.00 72.44 H new ATOM 0 HG3 GLN A 34 -3.801 -15.796 -6.985 1.00 72.44 H new ATOM 0 HE21 GLN A 34 -5.992 -15.480 -7.551 1.00 62.11 H new ATOM 0 HE22 GLN A 34 -6.775 -13.908 -7.351 1.00 62.11 H new ATOM 535 N GLY A 35 -4.841 -18.921 -5.983 1.00 21.13 N ATOM 536 CA GLY A 35 -5.355 -19.646 -7.122 1.00 60.11 C ATOM 537 C GLY A 35 -6.077 -18.723 -8.079 1.00 60.51 C ATOM 538 O GLY A 35 -7.282 -18.510 -7.959 1.00 61.34 O ATOM 0 H GLY A 35 -5.369 -19.045 -5.119 1.00 21.13 H new ATOM 0 HA2 GLY A 35 -4.535 -20.142 -7.641 1.00 60.11 H new ATOM 0 HA3 GLY A 35 -6.036 -20.426 -6.782 1.00 60.11 H new ATOM 542 N ASP A 36 -5.330 -18.160 -9.017 1.00 21.12 N ATOM 543 CA ASP A 36 -5.889 -17.248 -10.012 1.00 61.01 C ATOM 544 C ASP A 36 -6.499 -18.039 -11.164 1.00 44.15 C ATOM 545 O ASP A 36 -7.310 -17.533 -11.938 1.00 73.10 O ATOM 546 CB ASP A 36 -4.788 -16.311 -10.521 1.00 40.51 C ATOM 547 CG ASP A 36 -5.272 -15.342 -11.580 1.00 55.14 C ATOM 548 OD1 ASP A 36 -6.154 -14.515 -11.280 1.00 45.43 O ATOM 549 OD2 ASP A 36 -4.766 -15.397 -12.716 1.00 54.33 O ATOM 0 H ASP A 36 -4.327 -18.319 -9.113 1.00 21.12 H new ATOM 0 HA ASP A 36 -6.677 -16.650 -9.555 1.00 61.01 H new ATOM 0 HB2 ASP A 36 -4.382 -15.748 -9.681 1.00 40.51 H new ATOM 0 HB3 ASP A 36 -3.972 -16.907 -10.929 1.00 40.51 H new ATOM 554 N GLY A 37 -6.119 -19.301 -11.234 1.00 35.35 N ATOM 555 CA GLY A 37 -6.551 -20.174 -12.303 1.00 73.12 C ATOM 556 C GLY A 37 -5.443 -21.133 -12.654 1.00 63.31 C ATOM 557 O GLY A 37 -5.673 -22.316 -12.912 1.00 52.24 O ATOM 0 H GLY A 37 -5.504 -19.746 -10.553 1.00 35.35 H new ATOM 0 HA2 GLY A 37 -7.440 -20.726 -11.998 1.00 73.12 H new ATOM 0 HA3 GLY A 37 -6.826 -19.585 -13.178 1.00 73.12 H new ATOM 561 N PHE A 38 -4.232 -20.602 -12.638 1.00 21.31 N ATOM 562 CA PHE A 38 -3.030 -21.390 -12.814 1.00 54.31 C ATOM 563 C PHE A 38 -2.135 -21.170 -11.599 1.00 74.33 C ATOM 564 O PHE A 38 -2.199 -20.115 -10.966 1.00 31.31 O ATOM 565 CB PHE A 38 -2.315 -20.981 -14.106 1.00 43.41 C ATOM 566 CG PHE A 38 -1.240 -21.939 -14.539 1.00 54.23 C ATOM 567 CD1 PHE A 38 -1.569 -23.191 -15.033 1.00 53.21 C ATOM 568 CD2 PHE A 38 0.097 -21.584 -14.463 1.00 65.31 C ATOM 569 CE1 PHE A 38 -0.585 -24.073 -15.439 1.00 71.21 C ATOM 570 CE2 PHE A 38 1.085 -22.463 -14.868 1.00 62.11 C ATOM 571 CZ PHE A 38 0.743 -23.708 -15.357 1.00 55.51 C ATOM 0 H PHE A 38 -4.057 -19.606 -12.502 1.00 21.31 H new ATOM 0 HA PHE A 38 -3.277 -22.448 -12.897 1.00 54.31 H new ATOM 0 HB2 PHE A 38 -3.052 -20.892 -14.904 1.00 43.41 H new ATOM 0 HB3 PHE A 38 -1.874 -19.994 -13.968 1.00 43.41 H new ATOM 0 HD1 PHE A 38 -2.607 -23.481 -15.102 1.00 53.21 H new ATOM 0 HD2 PHE A 38 0.371 -20.611 -14.083 1.00 65.31 H new ATOM 0 HE1 PHE A 38 -0.855 -25.047 -15.820 1.00 71.21 H new ATOM 0 HE2 PHE A 38 2.124 -22.176 -14.802 1.00 62.11 H new ATOM 0 HZ PHE A 38 1.514 -24.395 -15.675 1.00 55.51 H new ATOM 581 N LYS A 39 -1.314 -22.156 -11.264 1.00 1.24 N ATOM 582 CA LYS A 39 -0.483 -22.082 -10.064 1.00 22.13 C ATOM 583 C LYS A 39 0.846 -21.376 -10.340 1.00 25.33 C ATOM 584 O LYS A 39 1.842 -21.601 -9.655 1.00 31.23 O ATOM 585 CB LYS A 39 -0.266 -23.491 -9.481 1.00 64.52 C ATOM 586 CG LYS A 39 0.186 -24.552 -10.484 1.00 60.31 C ATOM 587 CD LYS A 39 1.671 -24.456 -10.794 1.00 61.52 C ATOM 588 CE LYS A 39 2.115 -25.563 -11.734 1.00 35.10 C ATOM 589 NZ LYS A 39 3.565 -25.474 -12.052 1.00 73.11 N ATOM 0 H LYS A 39 -1.204 -23.015 -11.803 1.00 1.24 H new ATOM 0 HA LYS A 39 -1.009 -21.481 -9.322 1.00 22.13 H new ATOM 0 HB2 LYS A 39 0.477 -23.427 -8.686 1.00 64.52 H new ATOM 0 HB3 LYS A 39 -1.197 -23.823 -9.021 1.00 64.52 H new ATOM 0 HG2 LYS A 39 -0.037 -25.542 -10.087 1.00 60.31 H new ATOM 0 HG3 LYS A 39 -0.384 -24.443 -11.407 1.00 60.31 H new ATOM 0 HD2 LYS A 39 1.888 -23.487 -11.243 1.00 61.52 H new ATOM 0 HD3 LYS A 39 2.242 -24.513 -9.867 1.00 61.52 H new ATOM 0 HE2 LYS A 39 1.902 -26.531 -11.281 1.00 35.10 H new ATOM 0 HE3 LYS A 39 1.537 -25.509 -12.657 1.00 35.10 H new ATOM 0 HZ1 LYS A 39 3.827 -26.247 -12.696 1.00 73.11 H new ATOM 0 HZ2 LYS A 39 3.765 -24.561 -12.508 1.00 73.11 H new ATOM 0 HZ3 LYS A 39 4.118 -25.551 -11.175 1.00 73.11 H new ATOM 603 N SER A 40 0.847 -20.508 -11.340 1.00 61.01 N ATOM 604 CA SER A 40 2.021 -19.728 -11.693 1.00 42.23 C ATOM 605 C SER A 40 1.586 -18.418 -12.347 1.00 3.12 C ATOM 606 O SER A 40 0.467 -18.314 -12.850 1.00 52.22 O ATOM 607 CB SER A 40 2.929 -20.529 -12.633 1.00 32.31 C ATOM 608 OG SER A 40 3.315 -21.759 -12.036 1.00 0.13 O ATOM 0 H SER A 40 0.034 -20.325 -11.929 1.00 61.01 H new ATOM 0 HA SER A 40 2.587 -19.500 -10.790 1.00 42.23 H new ATOM 0 HB2 SER A 40 2.408 -20.723 -13.571 1.00 32.31 H new ATOM 0 HB3 SER A 40 3.816 -19.943 -12.876 1.00 32.31 H new ATOM 0 HG SER A 40 3.893 -22.255 -12.653 1.00 0.13 H new ATOM 614 N LEU A 41 2.461 -17.424 -12.328 1.00 14.23 N ATOM 615 CA LEU A 41 2.137 -16.114 -12.870 1.00 65.41 C ATOM 616 C LEU A 41 2.878 -15.874 -14.178 1.00 3.32 C ATOM 617 O LEU A 41 3.711 -16.684 -14.587 1.00 55.11 O ATOM 618 CB LEU A 41 2.493 -15.021 -11.858 1.00 41.34 C ATOM 619 CG LEU A 41 1.713 -15.070 -10.544 1.00 21.42 C ATOM 620 CD1 LEU A 41 2.219 -13.999 -9.591 1.00 22.23 C ATOM 621 CD2 LEU A 41 0.224 -14.898 -10.806 1.00 14.03 C ATOM 0 H LEU A 41 3.402 -17.500 -11.942 1.00 14.23 H new ATOM 0 HA LEU A 41 1.066 -16.080 -13.068 1.00 65.41 H new ATOM 0 HB2 LEU A 41 3.557 -15.090 -11.633 1.00 41.34 H new ATOM 0 HB3 LEU A 41 2.328 -14.049 -12.324 1.00 41.34 H new ATOM 0 HG LEU A 41 1.868 -16.044 -10.080 1.00 21.42 H new ATOM 0 HD11 LEU A 41 1.655 -14.045 -8.659 1.00 22.23 H new ATOM 0 HD12 LEU A 41 3.276 -14.166 -9.384 1.00 22.23 H new ATOM 0 HD13 LEU A 41 2.089 -13.017 -10.045 1.00 22.23 H new ATOM 0 HD21 LEU A 41 -0.318 -14.935 -9.861 1.00 14.03 H new ATOM 0 HD22 LEU A 41 0.048 -13.936 -11.288 1.00 14.03 H new ATOM 0 HD23 LEU A 41 -0.126 -15.699 -11.457 1.00 14.03 H new ATOM 633 N ASP A 42 2.562 -14.766 -14.829 1.00 43.22 N ATOM 634 CA ASP A 42 3.218 -14.381 -16.070 1.00 62.41 C ATOM 635 C ASP A 42 4.398 -13.469 -15.773 1.00 32.33 C ATOM 636 O ASP A 42 4.238 -12.423 -15.138 1.00 70.51 O ATOM 637 CB ASP A 42 2.239 -13.648 -16.997 1.00 42.44 C ATOM 638 CG ASP A 42 1.120 -14.529 -17.517 1.00 1.21 C ATOM 639 OD1 ASP A 42 0.054 -14.603 -16.863 1.00 34.04 O ATOM 640 OD2 ASP A 42 1.287 -15.132 -18.597 1.00 61.02 O ATOM 0 H ASP A 42 1.847 -14.110 -14.515 1.00 43.22 H new ATOM 0 HA ASP A 42 3.567 -15.287 -16.565 1.00 62.41 H new ATOM 0 HB2 ASP A 42 1.806 -12.804 -16.460 1.00 42.44 H new ATOM 0 HB3 ASP A 42 2.791 -13.238 -17.843 1.00 42.44 H new ATOM 645 N GLU A 43 5.581 -13.859 -16.219 1.00 40.24 N ATOM 646 CA GLU A 43 6.763 -13.036 -16.021 1.00 4.54 C ATOM 647 C GLU A 43 6.661 -11.759 -16.847 1.00 24.23 C ATOM 648 O GLU A 43 6.543 -11.798 -18.070 1.00 20.12 O ATOM 649 CB GLU A 43 8.059 -13.823 -16.309 1.00 62.31 C ATOM 650 CG GLU A 43 8.028 -14.731 -17.538 1.00 20.31 C ATOM 651 CD GLU A 43 8.456 -14.041 -18.818 1.00 30.41 C ATOM 652 OE1 GLU A 43 9.636 -13.647 -18.924 1.00 22.13 O ATOM 653 OE2 GLU A 43 7.622 -13.915 -19.737 1.00 63.23 O ATOM 0 H GLU A 43 5.748 -14.733 -16.717 1.00 40.24 H new ATOM 0 HA GLU A 43 6.812 -12.747 -14.971 1.00 4.54 H new ATOM 0 HB2 GLU A 43 8.875 -13.110 -16.428 1.00 62.31 H new ATOM 0 HB3 GLU A 43 8.293 -14.433 -15.436 1.00 62.31 H new ATOM 0 HG2 GLU A 43 8.679 -15.587 -17.362 1.00 20.31 H new ATOM 0 HG3 GLU A 43 7.018 -15.120 -17.666 1.00 20.31 H new ATOM 660 N GLY A 44 6.655 -10.627 -16.159 1.00 0.23 N ATOM 661 CA GLY A 44 6.497 -9.352 -16.825 1.00 53.15 C ATOM 662 C GLY A 44 5.198 -8.654 -16.457 1.00 35.33 C ATOM 663 O GLY A 44 4.984 -7.502 -16.835 1.00 62.30 O ATOM 0 H GLY A 44 6.757 -10.570 -15.146 1.00 0.23 H new ATOM 0 HA2 GLY A 44 7.337 -8.706 -16.568 1.00 53.15 H new ATOM 0 HA3 GLY A 44 6.530 -9.504 -17.904 1.00 53.15 H new ATOM 667 N GLN A 45 4.326 -9.341 -15.724 1.00 62.43 N ATOM 668 CA GLN A 45 3.045 -8.762 -15.327 1.00 51.35 C ATOM 669 C GLN A 45 3.141 -8.179 -13.920 1.00 75.14 C ATOM 670 O GLN A 45 4.036 -8.535 -13.154 1.00 72.43 O ATOM 671 CB GLN A 45 1.927 -9.811 -15.399 1.00 72.31 C ATOM 672 CG GLN A 45 1.796 -10.676 -14.153 1.00 3.45 C ATOM 673 CD GLN A 45 0.818 -11.823 -14.331 1.00 74.13 C ATOM 674 OE1 GLN A 45 0.943 -12.862 -13.688 1.00 73.43 O ATOM 675 NE2 GLN A 45 -0.155 -11.657 -15.214 1.00 51.11 N ATOM 0 H GLN A 45 4.481 -10.294 -15.394 1.00 62.43 H new ATOM 0 HA GLN A 45 2.802 -7.958 -16.022 1.00 51.35 H new ATOM 0 HB2 GLN A 45 0.979 -9.303 -15.575 1.00 72.31 H new ATOM 0 HB3 GLN A 45 2.106 -10.457 -16.258 1.00 72.31 H new ATOM 0 HG2 GLN A 45 2.775 -11.077 -13.891 1.00 3.45 H new ATOM 0 HG3 GLN A 45 1.472 -10.055 -13.318 1.00 3.45 H new ATOM 0 HE21 GLN A 45 -0.230 -10.781 -15.731 1.00 51.11 H new ATOM 0 HE22 GLN A 45 -0.829 -12.405 -15.377 1.00 51.11 H new ATOM 684 N ALA A 46 2.239 -7.270 -13.589 1.00 24.20 N ATOM 685 CA ALA A 46 2.239 -6.645 -12.276 1.00 60.23 C ATOM 686 C ALA A 46 1.242 -7.331 -11.357 1.00 73.04 C ATOM 687 O ALA A 46 0.125 -7.639 -11.765 1.00 73.32 O ATOM 688 CB ALA A 46 1.911 -5.166 -12.389 1.00 34.55 C ATOM 0 H ALA A 46 1.497 -6.948 -14.211 1.00 24.20 H new ATOM 0 HA ALA A 46 3.237 -6.751 -11.850 1.00 60.23 H new ATOM 0 HB1 ALA A 46 1.916 -4.715 -11.397 1.00 34.55 H new ATOM 0 HB2 ALA A 46 2.657 -4.675 -13.014 1.00 34.55 H new ATOM 0 HB3 ALA A 46 0.925 -5.045 -12.838 1.00 34.55 H new ATOM 694 N VAL A 47 1.653 -7.581 -10.124 1.00 55.01 N ATOM 695 CA VAL A 47 0.782 -8.196 -9.132 1.00 70.03 C ATOM 696 C VAL A 47 0.924 -7.489 -7.794 1.00 14.21 C ATOM 697 O VAL A 47 1.871 -6.736 -7.579 1.00 2.23 O ATOM 698 CB VAL A 47 1.080 -9.700 -8.938 1.00 53.20 C ATOM 699 CG1 VAL A 47 0.763 -10.486 -10.202 1.00 24.05 C ATOM 700 CG2 VAL A 47 2.528 -9.915 -8.524 1.00 55.01 C ATOM 0 H VAL A 47 2.590 -7.366 -9.784 1.00 55.01 H new ATOM 0 HA VAL A 47 -0.237 -8.097 -9.506 1.00 70.03 H new ATOM 0 HB VAL A 47 0.437 -10.068 -8.139 1.00 53.20 H new ATOM 0 HG11 VAL A 47 0.982 -11.541 -10.039 1.00 24.05 H new ATOM 0 HG12 VAL A 47 -0.292 -10.368 -10.449 1.00 24.05 H new ATOM 0 HG13 VAL A 47 1.372 -10.113 -11.025 1.00 24.05 H new ATOM 0 HG21 VAL A 47 2.715 -10.981 -8.393 1.00 55.01 H new ATOM 0 HG22 VAL A 47 3.189 -9.523 -9.297 1.00 55.01 H new ATOM 0 HG23 VAL A 47 2.719 -9.395 -7.585 1.00 55.01 H new ATOM 710 N THR A 48 -0.013 -7.732 -6.901 1.00 65.40 N ATOM 711 CA THR A 48 0.022 -7.128 -5.584 1.00 52.33 C ATOM 712 C THR A 48 0.378 -8.189 -4.552 1.00 52.24 C ATOM 713 O THR A 48 0.021 -9.347 -4.718 1.00 3.21 O ATOM 714 CB THR A 48 -1.340 -6.498 -5.249 1.00 74.42 C ATOM 715 OG1 THR A 48 -1.808 -5.762 -6.387 1.00 52.15 O ATOM 716 CG2 THR A 48 -1.241 -5.569 -4.049 1.00 71.51 C ATOM 0 H THR A 48 -0.811 -8.346 -7.064 1.00 65.40 H new ATOM 0 HA THR A 48 0.777 -6.342 -5.570 1.00 52.33 H new ATOM 0 HB THR A 48 -2.038 -7.297 -5.000 1.00 74.42 H new ATOM 0 HG1 THR A 48 -2.677 -5.359 -6.181 1.00 52.15 H new ATOM 0 HG21 THR A 48 -2.221 -5.140 -3.839 1.00 71.51 H new ATOM 0 HG22 THR A 48 -0.897 -6.131 -3.181 1.00 71.51 H new ATOM 0 HG23 THR A 48 -0.534 -4.768 -4.266 1.00 71.51 H new ATOM 724 N PHE A 49 1.108 -7.815 -3.519 1.00 50.22 N ATOM 725 CA PHE A 49 1.494 -8.764 -2.485 1.00 12.24 C ATOM 726 C PHE A 49 1.899 -8.039 -1.212 1.00 21.35 C ATOM 727 O PHE A 49 1.992 -6.810 -1.192 1.00 71.31 O ATOM 728 CB PHE A 49 2.650 -9.651 -2.973 1.00 14.33 C ATOM 729 CG PHE A 49 3.870 -8.883 -3.405 1.00 73.24 C ATOM 730 CD1 PHE A 49 3.971 -8.391 -4.696 1.00 2.51 C ATOM 731 CD2 PHE A 49 4.913 -8.654 -2.521 1.00 0.23 C ATOM 732 CE1 PHE A 49 5.086 -7.685 -5.098 1.00 0.11 C ATOM 733 CE2 PHE A 49 6.033 -7.949 -2.918 1.00 41.11 C ATOM 734 CZ PHE A 49 6.119 -7.463 -4.208 1.00 62.31 C ATOM 0 H PHE A 49 1.446 -6.864 -3.371 1.00 50.22 H new ATOM 0 HA PHE A 49 0.632 -9.395 -2.267 1.00 12.24 H new ATOM 0 HB2 PHE A 49 2.930 -10.338 -2.174 1.00 14.33 H new ATOM 0 HB3 PHE A 49 2.301 -10.258 -3.808 1.00 14.33 H new ATOM 0 HD1 PHE A 49 3.167 -8.562 -5.396 1.00 2.51 H new ATOM 0 HD2 PHE A 49 4.849 -9.031 -1.511 1.00 0.23 H new ATOM 0 HE1 PHE A 49 5.151 -7.306 -6.107 1.00 0.11 H new ATOM 0 HE2 PHE A 49 6.840 -7.778 -2.221 1.00 41.11 H new ATOM 0 HZ PHE A 49 6.993 -6.910 -4.520 1.00 62.31 H new ATOM 744 N ASP A 50 2.096 -8.796 -0.147 1.00 14.03 N ATOM 745 CA ASP A 50 2.677 -8.254 1.078 1.00 63.01 C ATOM 746 C ASP A 50 4.096 -8.778 1.253 1.00 43.12 C ATOM 747 O ASP A 50 4.304 -9.965 1.514 1.00 71.41 O ATOM 748 CB ASP A 50 1.828 -8.608 2.304 1.00 22.30 C ATOM 749 CG ASP A 50 0.511 -7.862 2.332 1.00 0.13 C ATOM 750 OD1 ASP A 50 0.485 -6.703 2.793 1.00 32.55 O ATOM 751 OD2 ASP A 50 -0.509 -8.421 1.883 1.00 42.10 O ATOM 0 H ASP A 50 1.864 -9.788 -0.101 1.00 14.03 H new ATOM 0 HA ASP A 50 2.700 -7.168 0.991 1.00 63.01 H new ATOM 0 HB2 ASP A 50 1.634 -9.681 2.310 1.00 22.30 H new ATOM 0 HB3 ASP A 50 2.390 -8.380 3.209 1.00 22.30 H new ATOM 756 N VAL A 51 5.075 -7.904 1.085 1.00 54.01 N ATOM 757 CA VAL A 51 6.465 -8.314 1.193 1.00 30.35 C ATOM 758 C VAL A 51 6.930 -8.304 2.650 1.00 1.04 C ATOM 759 O VAL A 51 7.009 -7.257 3.294 1.00 1.25 O ATOM 760 CB VAL A 51 7.402 -7.446 0.310 1.00 30.52 C ATOM 761 CG1 VAL A 51 7.306 -5.966 0.662 1.00 24.23 C ATOM 762 CG2 VAL A 51 8.838 -7.929 0.420 1.00 0.43 C ATOM 0 H VAL A 51 4.935 -6.916 0.875 1.00 54.01 H new ATOM 0 HA VAL A 51 6.524 -9.336 0.820 1.00 30.35 H new ATOM 0 HB VAL A 51 7.072 -7.557 -0.723 1.00 30.52 H new ATOM 0 HG11 VAL A 51 7.978 -5.395 0.021 1.00 24.23 H new ATOM 0 HG12 VAL A 51 6.282 -5.622 0.513 1.00 24.23 H new ATOM 0 HG13 VAL A 51 7.589 -5.821 1.704 1.00 24.23 H new ATOM 0 HG21 VAL A 51 9.480 -7.309 -0.206 1.00 0.43 H new ATOM 0 HG22 VAL A 51 9.167 -7.860 1.457 1.00 0.43 H new ATOM 0 HG23 VAL A 51 8.900 -8.965 0.088 1.00 0.43 H new ATOM 772 N GLU A 52 7.214 -9.485 3.173 1.00 21.32 N ATOM 773 CA GLU A 52 7.693 -9.615 4.536 1.00 41.14 C ATOM 774 C GLU A 52 9.141 -10.073 4.543 1.00 74.01 C ATOM 775 O GLU A 52 9.504 -11.022 3.850 1.00 72.21 O ATOM 776 CB GLU A 52 6.832 -10.604 5.322 1.00 51.43 C ATOM 777 CG GLU A 52 5.368 -10.208 5.422 1.00 32.45 C ATOM 778 CD GLU A 52 4.596 -11.117 6.352 1.00 31.01 C ATOM 779 OE1 GLU A 52 4.071 -12.149 5.889 1.00 32.30 O ATOM 780 OE2 GLU A 52 4.521 -10.809 7.559 1.00 31.31 O ATOM 0 H GLU A 52 7.120 -10.368 2.672 1.00 21.32 H new ATOM 0 HA GLU A 52 7.625 -8.638 5.015 1.00 41.14 H new ATOM 0 HB2 GLU A 52 6.901 -11.584 4.850 1.00 51.43 H new ATOM 0 HB3 GLU A 52 7.240 -10.705 6.328 1.00 51.43 H new ATOM 0 HG2 GLU A 52 5.294 -9.180 5.777 1.00 32.45 H new ATOM 0 HG3 GLU A 52 4.916 -10.236 4.430 1.00 32.45 H new ATOM 787 N GLU A 53 9.967 -9.392 5.314 1.00 73.13 N ATOM 788 CA GLU A 53 11.366 -9.763 5.440 1.00 11.14 C ATOM 789 C GLU A 53 11.505 -10.918 6.421 1.00 53.51 C ATOM 790 O GLU A 53 11.253 -10.768 7.617 1.00 2.13 O ATOM 791 CB GLU A 53 12.193 -8.552 5.866 1.00 20.41 C ATOM 792 CG GLU A 53 12.202 -7.459 4.811 1.00 72.43 C ATOM 793 CD GLU A 53 12.807 -6.161 5.294 1.00 51.11 C ATOM 794 OE1 GLU A 53 14.042 -6.002 5.196 1.00 22.44 O ATOM 795 OE2 GLU A 53 12.043 -5.281 5.744 1.00 32.54 O ATOM 0 H GLU A 53 9.694 -8.577 5.864 1.00 73.13 H new ATOM 0 HA GLU A 53 11.747 -10.097 4.475 1.00 11.14 H new ATOM 0 HB2 GLU A 53 11.793 -8.151 6.797 1.00 20.41 H new ATOM 0 HB3 GLU A 53 13.217 -8.867 6.068 1.00 20.41 H new ATOM 0 HG2 GLU A 53 12.758 -7.809 3.941 1.00 72.43 H new ATOM 0 HG3 GLU A 53 11.179 -7.274 4.482 1.00 72.43 H new ATOM 802 N GLY A 54 11.885 -12.076 5.894 1.00 34.20 N ATOM 803 CA GLY A 54 11.881 -13.293 6.679 1.00 41.22 C ATOM 804 C GLY A 54 13.196 -13.565 7.376 1.00 2.13 C ATOM 805 O GLY A 54 13.919 -12.641 7.749 1.00 62.44 O ATOM 0 H GLY A 54 12.198 -12.192 4.930 1.00 34.20 H new ATOM 0 HA2 GLY A 54 11.089 -13.232 7.425 1.00 41.22 H new ATOM 0 HA3 GLY A 54 11.642 -14.135 6.029 1.00 41.22 H new ATOM 809 N GLN A 55 13.501 -14.849 7.539 1.00 23.40 N ATOM 810 CA GLN A 55 14.684 -15.290 8.273 1.00 41.24 C ATOM 811 C GLN A 55 15.963 -14.724 7.669 1.00 22.12 C ATOM 812 O GLN A 55 16.899 -14.382 8.390 1.00 14.11 O ATOM 813 CB GLN A 55 14.748 -16.820 8.287 1.00 14.51 C ATOM 814 CG GLN A 55 13.515 -17.476 8.897 1.00 73.22 C ATOM 815 CD GLN A 55 13.283 -17.053 10.332 1.00 3.24 C ATOM 816 OE1 GLN A 55 12.611 -16.056 10.596 1.00 13.25 O ATOM 817 NE2 GLN A 55 13.829 -17.810 11.268 1.00 11.43 N ATOM 0 H GLN A 55 12.936 -15.613 7.167 1.00 23.40 H new ATOM 0 HA GLN A 55 14.602 -14.917 9.294 1.00 41.24 H new ATOM 0 HB2 GLN A 55 14.873 -17.180 7.266 1.00 14.51 H new ATOM 0 HB3 GLN A 55 15.630 -17.133 8.845 1.00 14.51 H new ATOM 0 HG2 GLN A 55 12.639 -17.221 8.300 1.00 73.22 H new ATOM 0 HG3 GLN A 55 13.625 -18.560 8.854 1.00 73.22 H new ATOM 0 HE21 GLN A 55 14.379 -18.628 11.006 1.00 11.43 H new ATOM 0 HE22 GLN A 55 13.700 -17.576 12.252 1.00 11.43 H new ATOM 826 N ARG A 56 15.999 -14.632 6.349 1.00 44.41 N ATOM 827 CA ARG A 56 17.166 -14.105 5.661 1.00 52.22 C ATOM 828 C ARG A 56 16.800 -12.907 4.793 1.00 1.30 C ATOM 829 O ARG A 56 17.263 -11.797 5.039 1.00 23.12 O ATOM 830 CB ARG A 56 17.843 -15.191 4.820 1.00 24.11 C ATOM 831 CG ARG A 56 18.590 -16.222 5.651 1.00 52.25 C ATOM 832 CD ARG A 56 19.383 -17.171 4.773 1.00 52.32 C ATOM 833 NE ARG A 56 20.257 -18.049 5.550 1.00 24.42 N ATOM 834 CZ ARG A 56 21.166 -18.854 5.006 1.00 72.42 C ATOM 835 NH1 ARG A 56 21.315 -18.894 3.685 1.00 32.15 N ATOM 836 NH2 ARG A 56 21.933 -19.608 5.783 1.00 64.35 N ATOM 0 H ARG A 56 15.236 -14.915 5.734 1.00 44.41 H new ATOM 0 HA ARG A 56 17.873 -13.769 6.420 1.00 52.22 H new ATOM 0 HB2 ARG A 56 17.088 -15.698 4.219 1.00 24.11 H new ATOM 0 HB3 ARG A 56 18.540 -14.721 4.126 1.00 24.11 H new ATOM 0 HG2 ARG A 56 19.263 -15.716 6.343 1.00 52.25 H new ATOM 0 HG3 ARG A 56 17.881 -16.789 6.254 1.00 52.25 H new ATOM 0 HD2 ARG A 56 18.695 -17.777 4.183 1.00 52.32 H new ATOM 0 HD3 ARG A 56 19.984 -16.595 4.069 1.00 52.32 H new ATOM 0 HE ARG A 56 20.165 -18.044 6.566 1.00 24.42 H new ATOM 0 HH11 ARG A 56 20.732 -18.307 3.088 1.00 32.15 H new ATOM 0 HH12 ARG A 56 22.012 -19.511 3.269 1.00 32.15 H new ATOM 0 HH21 ARG A 56 21.826 -19.570 6.797 1.00 64.35 H new ATOM 0 HH22 ARG A 56 22.630 -20.225 5.367 1.00 64.35 H new ATOM 850 N GLY A 57 15.957 -13.124 3.792 1.00 0.20 N ATOM 851 CA GLY A 57 15.617 -12.052 2.878 1.00 13.45 C ATOM 852 C GLY A 57 14.123 -11.813 2.771 1.00 1.20 C ATOM 853 O GLY A 57 13.330 -12.544 3.371 1.00 63.33 O ATOM 0 H GLY A 57 15.505 -14.018 3.597 1.00 0.20 H new ATOM 0 HA2 GLY A 57 16.103 -11.134 3.207 1.00 13.45 H new ATOM 0 HA3 GLY A 57 16.013 -12.286 1.890 1.00 13.45 H new ATOM 857 N PRO A 58 13.719 -10.776 2.019 1.00 75.51 N ATOM 858 CA PRO A 58 12.310 -10.448 1.785 1.00 53.04 C ATOM 859 C PRO A 58 11.599 -11.510 0.954 1.00 1.24 C ATOM 860 O PRO A 58 12.063 -11.901 -0.121 1.00 4.24 O ATOM 861 CB PRO A 58 12.358 -9.119 1.016 1.00 34.11 C ATOM 862 CG PRO A 58 13.749 -8.613 1.185 1.00 55.53 C ATOM 863 CD PRO A 58 14.613 -9.826 1.344 1.00 43.41 C ATOM 0 HA PRO A 58 11.754 -10.390 2.721 1.00 53.04 H new ATOM 0 HB2 PRO A 58 12.119 -9.266 -0.037 1.00 34.11 H new ATOM 0 HB3 PRO A 58 11.631 -8.410 1.412 1.00 34.11 H new ATOM 0 HG2 PRO A 58 14.058 -8.025 0.321 1.00 55.53 H new ATOM 0 HG3 PRO A 58 13.825 -7.963 2.057 1.00 55.53 H new ATOM 0 HD2 PRO A 58 14.956 -10.207 0.382 1.00 43.41 H new ATOM 0 HD3 PRO A 58 15.502 -9.614 1.939 1.00 43.41 H new ATOM 871 N GLN A 59 10.468 -11.971 1.456 1.00 14.40 N ATOM 872 CA GLN A 59 9.680 -12.972 0.770 1.00 24.11 C ATOM 873 C GLN A 59 8.245 -12.497 0.595 1.00 71.41 C ATOM 874 O GLN A 59 7.696 -11.806 1.452 1.00 14.40 O ATOM 875 CB GLN A 59 9.734 -14.303 1.521 1.00 44.32 C ATOM 876 CG GLN A 59 9.480 -14.186 3.019 1.00 52.45 C ATOM 877 CD GLN A 59 9.708 -15.497 3.743 1.00 24.13 C ATOM 878 OE1 GLN A 59 10.512 -16.324 3.309 1.00 63.11 O ATOM 879 NE2 GLN A 59 9.017 -15.694 4.850 1.00 0.24 N ATOM 0 H GLN A 59 10.074 -11.663 2.345 1.00 14.40 H new ATOM 0 HA GLN A 59 10.104 -13.128 -0.222 1.00 24.11 H new ATOM 0 HB2 GLN A 59 8.996 -14.980 1.091 1.00 44.32 H new ATOM 0 HB3 GLN A 59 10.713 -14.756 1.364 1.00 44.32 H new ATOM 0 HG2 GLN A 59 10.136 -13.423 3.438 1.00 52.45 H new ATOM 0 HG3 GLN A 59 8.456 -13.854 3.187 1.00 52.45 H new ATOM 0 HE21 GLN A 59 8.361 -14.984 5.175 1.00 0.24 H new ATOM 0 HE22 GLN A 59 9.139 -16.557 5.381 1.00 0.24 H new ATOM 888 N ALA A 60 7.651 -12.860 -0.528 1.00 41.23 N ATOM 889 CA ALA A 60 6.315 -12.408 -0.863 1.00 5.33 C ATOM 890 C ALA A 60 5.260 -13.297 -0.226 1.00 13.34 C ATOM 891 O ALA A 60 5.192 -14.498 -0.501 1.00 33.52 O ATOM 892 CB ALA A 60 6.133 -12.364 -2.372 1.00 34.10 C ATOM 0 H ALA A 60 8.077 -13.470 -1.226 1.00 41.23 H new ATOM 0 HA ALA A 60 6.190 -11.401 -0.466 1.00 5.33 H new ATOM 0 HB1 ALA A 60 5.125 -12.023 -2.607 1.00 34.10 H new ATOM 0 HB2 ALA A 60 6.859 -11.677 -2.806 1.00 34.10 H new ATOM 0 HB3 ALA A 60 6.284 -13.361 -2.786 1.00 34.10 H new ATOM 898 N ALA A 61 4.452 -12.704 0.635 1.00 53.24 N ATOM 899 CA ALA A 61 3.346 -13.404 1.252 1.00 44.32 C ATOM 900 C ALA A 61 2.047 -12.698 0.911 1.00 22.32 C ATOM 901 O ALA A 61 2.035 -11.481 0.754 1.00 64.44 O ATOM 902 CB ALA A 61 3.542 -13.475 2.757 1.00 53.10 C ATOM 0 H ALA A 61 4.545 -11.730 0.923 1.00 53.24 H new ATOM 0 HA ALA A 61 3.304 -14.423 0.869 1.00 44.32 H new ATOM 0 HB1 ALA A 61 2.703 -14.004 3.209 1.00 53.10 H new ATOM 0 HB2 ALA A 61 4.468 -14.006 2.979 1.00 53.10 H new ATOM 0 HB3 ALA A 61 3.596 -12.466 3.165 1.00 53.10 H new ATOM 908 N ASN A 62 0.965 -13.461 0.798 1.00 11.14 N ATOM 909 CA ASN A 62 -0.343 -12.916 0.425 1.00 74.13 C ATOM 910 C ASN A 62 -0.263 -12.247 -0.945 1.00 41.21 C ATOM 911 O ASN A 62 0.040 -11.051 -1.048 1.00 21.00 O ATOM 912 CB ASN A 62 -0.859 -11.901 1.462 1.00 13.23 C ATOM 913 CG ASN A 62 -0.709 -12.375 2.896 1.00 12.23 C ATOM 914 OD1 ASN A 62 -1.555 -13.098 3.421 1.00 54.22 O ATOM 915 ND2 ASN A 62 0.359 -11.940 3.551 1.00 33.30 N ATOM 0 H ASN A 62 0.965 -14.468 0.960 1.00 11.14 H new ATOM 0 HA ASN A 62 -1.044 -13.750 0.390 1.00 74.13 H new ATOM 0 HB2 ASN A 62 -0.320 -10.962 1.339 1.00 13.23 H new ATOM 0 HB3 ASN A 62 -1.911 -11.693 1.264 1.00 13.23 H new ATOM 0 HD21 ASN A 62 0.502 -12.204 4.526 1.00 33.30 H new ATOM 0 HD22 ASN A 62 1.038 -11.342 3.080 1.00 33.30 H new ATOM 922 N VAL A 63 -0.499 -13.025 -1.995 1.00 50.52 N ATOM 923 CA VAL A 63 -0.416 -12.510 -3.355 1.00 22.11 C ATOM 924 C VAL A 63 -1.807 -12.266 -3.933 1.00 4.31 C ATOM 925 O VAL A 63 -2.706 -13.089 -3.782 1.00 64.11 O ATOM 926 CB VAL A 63 0.366 -13.471 -4.279 1.00 33.02 C ATOM 927 CG1 VAL A 63 0.499 -12.891 -5.682 1.00 52.30 C ATOM 928 CG2 VAL A 63 1.738 -13.781 -3.696 1.00 11.30 C ATOM 0 H VAL A 63 -0.749 -14.012 -1.930 1.00 50.52 H new ATOM 0 HA VAL A 63 0.121 -11.563 -3.305 1.00 22.11 H new ATOM 0 HB VAL A 63 -0.196 -14.402 -4.349 1.00 33.02 H new ATOM 0 HG11 VAL A 63 1.053 -13.587 -6.312 1.00 52.30 H new ATOM 0 HG12 VAL A 63 -0.493 -12.730 -6.105 1.00 52.30 H new ATOM 0 HG13 VAL A 63 1.032 -11.941 -5.634 1.00 52.30 H new ATOM 0 HG21 VAL A 63 2.272 -14.459 -4.362 1.00 11.30 H new ATOM 0 HG22 VAL A 63 2.305 -12.856 -3.589 1.00 11.30 H new ATOM 0 HG23 VAL A 63 1.621 -14.250 -2.719 1.00 11.30 H new ATOM 938 N GLN A 64 -1.963 -11.130 -4.595 1.00 55.51 N ATOM 939 CA GLN A 64 -3.224 -10.728 -5.200 1.00 43.45 C ATOM 940 C GLN A 64 -3.006 -10.381 -6.671 1.00 15.42 C ATOM 941 O GLN A 64 -2.095 -9.620 -7.007 1.00 13.44 O ATOM 942 CB GLN A 64 -3.795 -9.517 -4.460 1.00 42.02 C ATOM 943 CG GLN A 64 -5.112 -9.014 -5.020 1.00 74.14 C ATOM 944 CD GLN A 64 -5.539 -7.705 -4.389 1.00 43.04 C ATOM 945 OE1 GLN A 64 -6.227 -7.689 -3.369 1.00 14.10 O ATOM 946 NE2 GLN A 64 -5.129 -6.597 -4.990 1.00 4.44 N ATOM 0 H GLN A 64 -1.211 -10.454 -4.729 1.00 55.51 H new ATOM 0 HA GLN A 64 -3.932 -11.554 -5.129 1.00 43.45 H new ATOM 0 HB2 GLN A 64 -3.935 -9.778 -3.411 1.00 42.02 H new ATOM 0 HB3 GLN A 64 -3.066 -8.708 -4.493 1.00 42.02 H new ATOM 0 HG2 GLN A 64 -5.020 -8.883 -6.098 1.00 74.14 H new ATOM 0 HG3 GLN A 64 -5.885 -9.764 -4.855 1.00 74.14 H new ATOM 0 HE21 GLN A 64 -4.560 -6.656 -5.834 1.00 4.44 H new ATOM 0 HE22 GLN A 64 -5.383 -5.686 -4.608 1.00 4.44 H new ATOM 955 N LYS A 65 -3.831 -10.942 -7.543 1.00 30.10 N ATOM 956 CA LYS A 65 -3.719 -10.685 -8.974 1.00 33.24 C ATOM 957 C LYS A 65 -4.158 -9.256 -9.295 1.00 64.43 C ATOM 958 O LYS A 65 -5.151 -8.764 -8.752 1.00 61.13 O ATOM 959 CB LYS A 65 -4.574 -11.684 -9.763 1.00 1.43 C ATOM 960 CG LYS A 65 -4.273 -11.716 -11.255 1.00 41.25 C ATOM 961 CD LYS A 65 -2.860 -12.214 -11.517 1.00 41.23 C ATOM 962 CE LYS A 65 -2.581 -12.386 -13.000 1.00 31.11 C ATOM 963 NZ LYS A 65 -3.545 -13.300 -13.664 1.00 1.34 N ATOM 0 H LYS A 65 -4.586 -11.578 -7.286 1.00 30.10 H new ATOM 0 HA LYS A 65 -2.676 -10.806 -9.265 1.00 33.24 H new ATOM 0 HB2 LYS A 65 -4.422 -12.682 -9.351 1.00 1.43 H new ATOM 0 HB3 LYS A 65 -5.626 -11.438 -9.621 1.00 1.43 H new ATOM 0 HG2 LYS A 65 -4.990 -12.363 -11.760 1.00 41.25 H new ATOM 0 HG3 LYS A 65 -4.394 -10.718 -11.675 1.00 41.25 H new ATOM 0 HD2 LYS A 65 -2.144 -11.510 -11.093 1.00 41.23 H new ATOM 0 HD3 LYS A 65 -2.711 -13.166 -11.008 1.00 41.23 H new ATOM 0 HE2 LYS A 65 -2.616 -11.412 -13.487 1.00 31.11 H new ATOM 0 HE3 LYS A 65 -1.570 -12.772 -13.133 1.00 31.11 H new ATOM 0 HZ1 LYS A 65 -3.143 -13.636 -14.562 1.00 1.34 H new ATOM 0 HZ2 LYS A 65 -3.736 -14.113 -13.044 1.00 1.34 H new ATOM 0 HZ3 LYS A 65 -4.433 -12.792 -13.851 1.00 1.34 H new ATOM 977 N ALA A 66 -3.415 -8.596 -10.173 1.00 61.33 N ATOM 978 CA ALA A 66 -3.720 -7.228 -10.561 1.00 32.21 C ATOM 979 C ALA A 66 -4.265 -7.193 -11.982 1.00 52.24 C ATOM 980 O ALA A 66 -3.487 -7.445 -12.926 1.00 35.23 O ATOM 981 CB ALA A 66 -2.485 -6.347 -10.438 1.00 1.23 C ATOM 982 OXT ALA A 66 -5.466 -6.923 -12.153 1.00 0.00 O ATOM 0 H ALA A 66 -2.593 -8.989 -10.631 1.00 61.33 H new ATOM 0 HA ALA A 66 -4.483 -6.838 -9.887 1.00 32.21 H new ATOM 0 HB1 ALA A 66 -2.734 -5.328 -10.733 1.00 1.23 H new ATOM 0 HB2 ALA A 66 -2.137 -6.351 -9.405 1.00 1.23 H new ATOM 0 HB3 ALA A 66 -1.698 -6.730 -11.088 1.00 1.23 H new TER 988 ALA A 66