USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 356 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ARG N :NH3+ -172:sc= -0.158 (180deg=-0.221) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 LYS NZ :NH3+ -169:sc= -0.116 (180deg=-0.262) USER MOD Single : A 8 GLN : amide:sc= -1.25 K(o=-1.2,f=-3.3!) USER MOD Single : A 9 ASN : amide:sc= -0.167 X(o=-0.17,f=-0.021) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 168:sc= 0.678 (180deg=0.599) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.088 K(o=-0.088,f=-1.6!) USER MOD Single : A 27 GLN : amide:sc= -1.01 X(o=-1,f=-0.81) USER MOD Single : A 29 MET CE :methyl -145:sc= -0.367 (180deg=-1.46!) USER MOD Single : A 30 HIS : no HD1:sc= -15.4! C(o=-15!,f=-20!) USER MOD Single : A 33 GLN :FLIP amide:sc= -2.16! C(o=-4.1!,f=-2.2!) USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 22.705 -0.564 21.468 1.00 0.00 N ATOM 2 CA ARG A 1 23.568 -0.442 22.630 1.00 0.00 C ATOM 3 C ARG A 1 24.624 -1.549 22.625 1.00 0.00 C ATOM 4 O ARG A 1 25.541 -1.540 23.445 1.00 0.00 O ATOM 5 CB ARG A 1 22.761 -0.523 23.927 1.00 0.00 C ATOM 6 CG ARG A 1 23.362 0.380 25.006 1.00 0.00 C ATOM 7 CD ARG A 1 23.492 -0.366 26.335 1.00 0.00 C ATOM 8 NE ARG A 1 23.413 0.591 27.462 1.00 0.00 N ATOM 9 CZ ARG A 1 22.258 1.035 27.999 1.00 0.00 C ATOM 10 NH1 ARG A 1 21.070 0.611 27.517 1.00 0.00 N ATOM 11 NH2 ARG A 1 22.306 1.891 29.004 1.00 0.00 N ATOM 0 H1 ARG A 1 22.082 0.267 21.410 1.00 0.00 H new ATOM 0 H2 ARG A 1 23.287 -0.621 20.608 1.00 0.00 H new ATOM 0 H3 ARG A 1 22.128 -1.425 21.553 1.00 0.00 H new ATOM 0 HA ARG A 1 24.056 0.531 22.580 1.00 0.00 H new ATOM 0 HB2 ARG A 1 21.729 -0.229 23.736 1.00 0.00 H new ATOM 0 HB3 ARG A 1 22.739 -1.553 24.282 1.00 0.00 H new ATOM 0 HG2 ARG A 1 24.342 0.733 24.685 1.00 0.00 H new ATOM 0 HG3 ARG A 1 22.734 1.261 25.139 1.00 0.00 H new ATOM 0 HD2 ARG A 1 22.700 -1.110 26.423 1.00 0.00 H new ATOM 0 HD3 ARG A 1 24.440 -0.903 26.369 1.00 0.00 H new ATOM 0 HE ARG A 1 24.287 0.936 27.857 1.00 0.00 H new ATOM 0 HH11 ARG A 1 21.041 -0.050 26.741 1.00 0.00 H new ATOM 0 HH12 ARG A 1 20.201 0.952 27.929 1.00 0.00 H new ATOM 0 HH21 ARG A 1 23.207 2.206 29.363 1.00 0.00 H new ATOM 0 HH22 ARG A 1 21.442 2.236 29.421 1.00 0.00 H new ATOM 24 N GLN A 2 24.461 -2.475 21.692 1.00 0.00 N ATOM 25 CA GLN A 2 25.389 -3.586 21.569 1.00 0.00 C ATOM 26 C GLN A 2 25.767 -3.802 20.102 1.00 0.00 C ATOM 27 O GLN A 2 25.692 -4.921 19.597 1.00 0.00 O ATOM 28 CB GLN A 2 24.802 -4.861 22.177 1.00 0.00 C ATOM 29 CG GLN A 2 23.490 -5.243 21.489 1.00 0.00 C ATOM 30 CD GLN A 2 23.112 -6.694 21.796 1.00 0.00 C ATOM 31 OE1 GLN A 2 23.465 -7.619 21.083 1.00 0.00 O ATOM 32 NE2 GLN A 2 22.377 -6.841 22.894 1.00 0.00 N ATOM 0 H GLN A 2 23.699 -2.479 21.013 1.00 0.00 H new ATOM 0 HA GLN A 2 26.294 -3.341 22.125 1.00 0.00 H new ATOM 0 HB2 GLN A 2 25.518 -5.677 22.081 1.00 0.00 H new ATOM 0 HB3 GLN A 2 24.628 -4.713 23.243 1.00 0.00 H new ATOM 0 HG2 GLN A 2 22.693 -4.578 21.822 1.00 0.00 H new ATOM 0 HG3 GLN A 2 23.588 -5.109 20.412 1.00 0.00 H new ATOM 0 HE21 GLN A 2 22.116 -6.024 23.446 1.00 0.00 H new ATOM 0 HE22 GLN A 2 22.074 -7.771 23.184 1.00 0.00 H new ATOM 41 N ILE A 3 26.164 -2.714 19.460 1.00 0.00 N ATOM 42 CA ILE A 3 26.554 -2.770 18.061 1.00 0.00 C ATOM 43 C ILE A 3 28.070 -2.949 17.965 1.00 0.00 C ATOM 44 O ILE A 3 28.629 -2.964 16.871 1.00 0.00 O ATOM 45 CB ILE A 3 26.030 -1.545 17.309 1.00 0.00 C ATOM 46 CG1 ILE A 3 24.965 -0.812 18.129 1.00 0.00 C ATOM 47 CG2 ILE A 3 25.519 -1.931 15.920 1.00 0.00 C ATOM 48 CD1 ILE A 3 25.603 0.225 19.055 1.00 0.00 C ATOM 0 H ILE A 3 26.224 -1.788 19.883 1.00 0.00 H new ATOM 0 HA ILE A 3 26.100 -3.633 17.573 1.00 0.00 H new ATOM 0 HB ILE A 3 26.859 -0.852 17.165 1.00 0.00 H new ATOM 0 HG12 ILE A 3 24.259 -0.321 17.459 1.00 0.00 H new ATOM 0 HG13 ILE A 3 24.397 -1.531 18.719 1.00 0.00 H new ATOM 0 HG21 ILE A 3 25.152 -1.042 15.407 1.00 0.00 H new ATOM 0 HG22 ILE A 3 26.331 -2.373 15.343 1.00 0.00 H new ATOM 0 HG23 ILE A 3 24.709 -2.653 16.018 1.00 0.00 H new ATOM 0 HD11 ILE A 3 24.824 0.731 19.626 1.00 0.00 H new ATOM 0 HD12 ILE A 3 26.290 -0.272 19.740 1.00 0.00 H new ATOM 0 HD13 ILE A 3 26.150 0.956 18.460 1.00 0.00 H new ATOM 60 N LYS A 4 28.694 -3.080 19.128 1.00 0.00 N ATOM 61 CA LYS A 4 30.134 -3.256 19.189 1.00 0.00 C ATOM 62 C LYS A 4 30.818 -1.898 19.017 1.00 0.00 C ATOM 63 O LYS A 4 32.038 -1.827 18.875 1.00 0.00 O ATOM 64 CB LYS A 4 30.588 -4.307 18.173 1.00 0.00 C ATOM 65 CG LYS A 4 31.492 -5.351 18.832 1.00 0.00 C ATOM 66 CD LYS A 4 32.532 -5.879 17.842 1.00 0.00 C ATOM 67 CE LYS A 4 33.712 -6.520 18.576 1.00 0.00 C ATOM 68 NZ LYS A 4 34.544 -5.482 19.225 1.00 0.00 N ATOM 0 H LYS A 4 28.227 -3.068 20.035 1.00 0.00 H new ATOM 0 HA LYS A 4 30.430 -3.640 20.165 1.00 0.00 H new ATOM 0 HB2 LYS A 4 29.717 -4.797 17.738 1.00 0.00 H new ATOM 0 HB3 LYS A 4 31.122 -3.822 17.356 1.00 0.00 H new ATOM 0 HG2 LYS A 4 31.995 -4.910 19.693 1.00 0.00 H new ATOM 0 HG3 LYS A 4 30.887 -6.178 19.205 1.00 0.00 H new ATOM 0 HD2 LYS A 4 32.070 -6.611 17.180 1.00 0.00 H new ATOM 0 HD3 LYS A 4 32.890 -5.063 17.215 1.00 0.00 H new ATOM 0 HE2 LYS A 4 33.344 -7.221 19.325 1.00 0.00 H new ATOM 0 HE3 LYS A 4 34.317 -7.093 17.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 35.433 -5.907 19.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 34.755 -4.728 18.540 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 34.029 -5.080 20.034 1.00 0.00 H new ATOM 81 N ILE A 5 30.003 -0.855 19.035 1.00 0.00 N ATOM 82 CA ILE A 5 30.514 0.497 18.882 1.00 0.00 C ATOM 83 C ILE A 5 31.692 0.485 17.907 1.00 0.00 C ATOM 84 O ILE A 5 32.588 1.323 17.999 1.00 0.00 O ATOM 85 CB ILE A 5 30.852 1.099 20.248 1.00 0.00 C ATOM 86 CG1 ILE A 5 29.580 1.449 21.022 1.00 0.00 C ATOM 87 CG2 ILE A 5 31.783 2.304 20.100 1.00 0.00 C ATOM 88 CD1 ILE A 5 29.296 2.951 20.961 1.00 0.00 C ATOM 0 H ILE A 5 28.992 -0.918 19.153 1.00 0.00 H new ATOM 0 HA ILE A 5 29.751 1.147 18.453 1.00 0.00 H new ATOM 0 HB ILE A 5 31.387 0.348 20.830 1.00 0.00 H new ATOM 0 HG12 ILE A 5 28.735 0.899 20.608 1.00 0.00 H new ATOM 0 HG13 ILE A 5 29.685 1.137 22.061 1.00 0.00 H new ATOM 0 HG21 ILE A 5 32.008 2.713 21.085 1.00 0.00 H new ATOM 0 HG22 ILE A 5 32.709 1.991 19.617 1.00 0.00 H new ATOM 0 HG23 ILE A 5 31.297 3.067 19.492 1.00 0.00 H new ATOM 0 HD11 ILE A 5 28.386 3.172 21.519 1.00 0.00 H new ATOM 0 HD12 ILE A 5 30.132 3.497 21.398 1.00 0.00 H new ATOM 0 HD13 ILE A 5 29.167 3.255 19.922 1.00 0.00 H new ATOM 100 N TRP A 6 31.654 -0.475 16.994 1.00 0.00 N ATOM 101 CA TRP A 6 32.708 -0.607 16.002 1.00 0.00 C ATOM 102 C TRP A 6 32.081 -1.148 14.716 1.00 0.00 C ATOM 103 O TRP A 6 32.317 -0.612 13.634 1.00 0.00 O ATOM 104 CB TRP A 6 33.847 -1.484 16.526 1.00 0.00 C ATOM 105 CG TRP A 6 34.337 -1.098 17.923 1.00 0.00 C ATOM 106 CD1 TRP A 6 34.452 -1.882 19.004 1.00 0.00 C ATOM 107 CD2 TRP A 6 34.775 0.210 18.351 1.00 0.00 C ATOM 108 NE1 TRP A 6 34.931 -1.180 20.091 1.00 0.00 N ATOM 109 CE2 TRP A 6 35.135 0.133 19.681 1.00 0.00 C ATOM 110 CE3 TRP A 6 34.866 1.417 17.636 1.00 0.00 C ATOM 111 CZ2 TRP A 6 35.608 1.229 20.412 1.00 0.00 C ATOM 112 CZ3 TRP A 6 35.341 2.504 18.381 1.00 0.00 C ATOM 113 CH2 TRP A 6 35.706 2.442 19.721 1.00 0.00 C ATOM 0 H TRP A 6 30.910 -1.169 16.920 1.00 0.00 H new ATOM 0 HA TRP A 6 33.161 0.361 15.789 1.00 0.00 H new ATOM 0 HB2 TRP A 6 33.515 -2.522 16.543 1.00 0.00 H new ATOM 0 HB3 TRP A 6 34.684 -1.429 15.830 1.00 0.00 H new ATOM 0 HD1 TRP A 6 34.201 -2.932 19.022 1.00 0.00 H new ATOM 0 HE1 TRP A 6 35.104 -1.555 21.024 1.00 0.00 H new ATOM 0 HE3 TRP A 6 34.591 1.500 16.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 35.882 1.143 21.453 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 35.430 3.456 17.880 1.00 0.00 H new ATOM 0 HH2 TRP A 6 36.064 3.327 20.227 1.00 0.00 H new ATOM 124 N PHE A 7 31.295 -2.203 14.876 1.00 0.00 N ATOM 125 CA PHE A 7 30.632 -2.821 13.741 1.00 0.00 C ATOM 126 C PHE A 7 29.627 -1.862 13.102 1.00 0.00 C ATOM 127 O PHE A 7 29.098 -2.137 12.027 1.00 0.00 O ATOM 128 CB PHE A 7 29.884 -4.045 14.273 1.00 0.00 C ATOM 129 CG PHE A 7 29.749 -5.183 13.257 1.00 0.00 C ATOM 130 CD1 PHE A 7 30.827 -5.955 12.954 1.00 0.00 C ATOM 131 CD2 PHE A 7 28.553 -5.420 12.658 1.00 0.00 C ATOM 132 CE1 PHE A 7 30.702 -7.010 12.012 1.00 0.00 C ATOM 133 CE2 PHE A 7 28.427 -6.475 11.715 1.00 0.00 C ATOM 134 CZ PHE A 7 29.505 -7.248 11.412 1.00 0.00 C ATOM 0 H PHE A 7 31.103 -2.645 15.775 1.00 0.00 H new ATOM 0 HA PHE A 7 31.367 -3.090 12.983 1.00 0.00 H new ATOM 0 HB2 PHE A 7 30.402 -4.419 15.156 1.00 0.00 H new ATOM 0 HB3 PHE A 7 28.889 -3.738 14.594 1.00 0.00 H new ATOM 0 HD1 PHE A 7 31.778 -5.766 13.430 1.00 0.00 H new ATOM 0 HD2 PHE A 7 27.698 -4.806 12.899 1.00 0.00 H new ATOM 0 HE1 PHE A 7 31.558 -7.624 11.772 1.00 0.00 H new ATOM 0 HE2 PHE A 7 27.476 -6.663 11.239 1.00 0.00 H new ATOM 0 HZ PHE A 7 29.410 -8.050 10.695 1.00 0.00 H new ATOM 144 N GLN A 8 29.394 -0.755 13.792 1.00 0.00 N ATOM 145 CA GLN A 8 28.461 0.248 13.305 1.00 0.00 C ATOM 146 C GLN A 8 29.136 1.621 13.257 1.00 0.00 C ATOM 147 O GLN A 8 28.506 2.636 13.552 1.00 0.00 O ATOM 148 CB GLN A 8 27.199 0.287 14.169 1.00 0.00 C ATOM 149 CG GLN A 8 25.941 0.315 13.299 1.00 0.00 C ATOM 150 CD GLN A 8 24.830 1.128 13.967 1.00 0.00 C ATOM 151 OE1 GLN A 8 24.630 1.083 15.169 1.00 0.00 O ATOM 152 NE2 GLN A 8 24.121 1.872 13.123 1.00 0.00 N ATOM 0 H GLN A 8 29.835 -0.530 14.684 1.00 0.00 H new ATOM 0 HA GLN A 8 28.160 -0.023 12.293 1.00 0.00 H new ATOM 0 HB2 GLN A 8 27.174 -0.585 14.823 1.00 0.00 H new ATOM 0 HB3 GLN A 8 27.221 1.167 14.812 1.00 0.00 H new ATOM 0 HG2 GLN A 8 26.177 0.746 12.326 1.00 0.00 H new ATOM 0 HG3 GLN A 8 25.595 -0.703 13.121 1.00 0.00 H new ATOM 0 HE21 GLN A 8 24.341 1.864 12.127 1.00 0.00 H new ATOM 0 HE22 GLN A 8 23.357 2.451 13.472 1.00 0.00 H new ATOM 161 N ASN A 9 30.407 1.608 12.883 1.00 0.00 N ATOM 162 CA ASN A 9 31.173 2.840 12.793 1.00 0.00 C ATOM 163 C ASN A 9 31.255 3.276 11.330 1.00 0.00 C ATOM 164 O ASN A 9 31.474 4.452 11.040 1.00 0.00 O ATOM 165 CB ASN A 9 32.599 2.639 13.309 1.00 0.00 C ATOM 166 CG ASN A 9 32.921 3.632 14.428 1.00 0.00 C ATOM 167 OD1 ASN A 9 33.869 4.397 14.359 1.00 0.00 O ATOM 168 ND2 ASN A 9 32.083 3.577 15.458 1.00 0.00 N ATOM 0 H ASN A 9 30.926 0.764 12.639 1.00 0.00 H new ATOM 0 HA ASN A 9 30.674 3.595 13.400 1.00 0.00 H new ATOM 0 HB2 ASN A 9 32.716 1.620 13.677 1.00 0.00 H new ATOM 0 HB3 ASN A 9 33.307 2.766 12.490 1.00 0.00 H new ATOM 0 HD21 ASN A 9 32.213 4.200 16.255 1.00 0.00 H new ATOM 0 HD22 ASN A 9 31.309 2.912 15.451 1.00 0.00 H new ATOM 175 N ARG A 10 31.078 2.306 10.444 1.00 0.00 N ATOM 176 CA ARG A 10 31.131 2.576 9.017 1.00 0.00 C ATOM 177 C ARG A 10 30.581 1.385 8.231 1.00 0.00 C ATOM 178 O ARG A 10 29.918 1.562 7.210 1.00 0.00 O ATOM 179 CB ARG A 10 32.563 2.861 8.563 1.00 0.00 C ATOM 180 CG ARG A 10 33.577 2.187 9.490 1.00 0.00 C ATOM 181 CD ARG A 10 33.676 0.689 9.198 1.00 0.00 C ATOM 182 NE ARG A 10 33.182 -0.086 10.358 1.00 0.00 N ATOM 183 CZ ARG A 10 33.486 -1.382 10.587 1.00 0.00 C ATOM 184 NH1 ARG A 10 34.285 -2.059 9.736 1.00 0.00 N ATOM 185 NH2 ARG A 10 32.988 -1.976 11.656 1.00 0.00 N ATOM 0 H ARG A 10 30.898 1.332 10.687 1.00 0.00 H new ATOM 0 HA ARG A 10 30.519 3.457 8.823 1.00 0.00 H new ATOM 0 HB2 ARG A 10 32.703 2.503 7.543 1.00 0.00 H new ATOM 0 HB3 ARG A 10 32.737 3.937 8.549 1.00 0.00 H new ATOM 0 HG2 ARG A 10 34.555 2.651 9.364 1.00 0.00 H new ATOM 0 HG3 ARG A 10 33.283 2.340 10.529 1.00 0.00 H new ATOM 0 HD2 ARG A 10 33.092 0.444 8.311 1.00 0.00 H new ATOM 0 HD3 ARG A 10 34.710 0.419 8.984 1.00 0.00 H new ATOM 0 HE ARG A 10 32.574 0.388 11.026 1.00 0.00 H new ATOM 0 HH11 ARG A 10 34.664 -1.592 8.912 1.00 0.00 H new ATOM 0 HH12 ARG A 10 34.510 -3.037 9.917 1.00 0.00 H new ATOM 0 HH21 ARG A 10 32.384 -1.457 12.293 1.00 0.00 H new ATOM 0 HH22 ARG A 10 33.207 -2.954 11.844 1.00 0.00 H new ATOM 198 N ARG A 11 30.878 0.197 8.736 1.00 0.00 N ATOM 199 CA ARG A 11 30.422 -1.025 8.093 1.00 0.00 C ATOM 200 C ARG A 11 28.960 -1.300 8.454 1.00 0.00 C ATOM 201 O ARG A 11 28.615 -2.411 8.852 1.00 0.00 O ATOM 202 CB ARG A 11 31.278 -2.221 8.513 1.00 0.00 C ATOM 203 CG ARG A 11 31.103 -3.389 7.541 1.00 0.00 C ATOM 204 CD ARG A 11 32.357 -4.265 7.504 1.00 0.00 C ATOM 205 NE ARG A 11 31.984 -5.673 7.248 1.00 0.00 N ATOM 206 CZ ARG A 11 31.712 -6.174 6.024 1.00 0.00 C ATOM 207 NH1 ARG A 11 31.769 -5.382 4.932 1.00 0.00 N ATOM 208 NH2 ARG A 11 31.387 -7.449 5.910 1.00 0.00 N ATOM 0 H ARG A 11 31.429 0.054 9.583 1.00 0.00 H new ATOM 0 HA ARG A 11 30.515 -0.888 7.016 1.00 0.00 H new ATOM 0 HB2 ARG A 11 32.327 -1.927 8.549 1.00 0.00 H new ATOM 0 HB3 ARG A 11 31.001 -2.536 9.519 1.00 0.00 H new ATOM 0 HG2 ARG A 11 30.244 -3.990 7.840 1.00 0.00 H new ATOM 0 HG3 ARG A 11 30.892 -3.007 6.542 1.00 0.00 H new ATOM 0 HD2 ARG A 11 33.034 -3.912 6.726 1.00 0.00 H new ATOM 0 HD3 ARG A 11 32.892 -4.188 8.451 1.00 0.00 H new ATOM 0 HE ARG A 11 31.929 -6.305 8.046 1.00 0.00 H new ATOM 0 HH11 ARG A 11 32.019 -4.398 5.028 1.00 0.00 H new ATOM 0 HH12 ARG A 11 31.562 -5.768 4.011 1.00 0.00 H new ATOM 0 HH21 ARG A 11 31.344 -8.041 6.740 1.00 0.00 H new ATOM 0 HH22 ARG A 11 31.179 -7.842 4.992 1.00 0.00 H new ATOM 221 N MET A 12 28.142 -0.270 8.302 1.00 0.00 N ATOM 222 CA MET A 12 26.726 -0.387 8.606 1.00 0.00 C ATOM 223 C MET A 12 25.871 0.098 7.433 1.00 0.00 C ATOM 224 O MET A 12 24.644 0.093 7.512 1.00 0.00 O ATOM 225 CB MET A 12 26.401 0.440 9.852 1.00 0.00 C ATOM 226 CG MET A 12 26.454 1.938 9.544 1.00 0.00 C ATOM 227 SD MET A 12 24.815 2.637 9.633 1.00 0.00 S ATOM 228 CE MET A 12 25.162 4.309 9.113 1.00 0.00 C ATOM 0 H MET A 12 28.433 0.650 7.972 1.00 0.00 H new ATOM 0 HA MET A 12 26.498 -1.437 8.787 1.00 0.00 H new ATOM 0 HB2 MET A 12 25.410 0.175 10.220 1.00 0.00 H new ATOM 0 HB3 MET A 12 27.110 0.203 10.646 1.00 0.00 H new ATOM 0 HG2 MET A 12 27.112 2.441 10.253 1.00 0.00 H new ATOM 0 HG3 MET A 12 26.874 2.099 8.551 1.00 0.00 H new ATOM 0 HE1 MET A 12 24.239 4.889 9.112 1.00 0.00 H new ATOM 0 HE2 MET A 12 25.875 4.763 9.801 1.00 0.00 H new ATOM 0 HE3 MET A 12 25.584 4.297 8.108 1.00 0.00 H new ATOM 238 N LYS A 13 26.554 0.506 6.374 1.00 0.00 N ATOM 239 CA LYS A 13 25.873 0.993 5.186 1.00 0.00 C ATOM 240 C LYS A 13 26.910 1.437 4.154 1.00 0.00 C ATOM 241 O LYS A 13 26.842 2.552 3.638 1.00 0.00 O ATOM 242 CB LYS A 13 24.868 2.087 5.557 1.00 0.00 C ATOM 243 CG LYS A 13 23.533 1.869 4.840 1.00 0.00 C ATOM 244 CD LYS A 13 22.531 1.156 5.750 1.00 0.00 C ATOM 245 CE LYS A 13 22.155 2.033 6.945 1.00 0.00 C ATOM 246 NZ LYS A 13 22.077 1.221 8.180 1.00 0.00 N ATOM 0 H LYS A 13 27.572 0.509 6.313 1.00 0.00 H new ATOM 0 HA LYS A 13 25.289 0.195 4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 13 24.710 2.090 6.635 1.00 0.00 H new ATOM 0 HB3 LYS A 13 25.273 3.064 5.291 1.00 0.00 H new ATOM 0 HG2 LYS A 13 23.124 2.829 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 13 23.693 1.279 3.937 1.00 0.00 H new ATOM 0 HD2 LYS A 13 21.635 0.904 5.183 1.00 0.00 H new ATOM 0 HD3 LYS A 13 22.959 0.218 6.103 1.00 0.00 H new ATOM 0 HE2 LYS A 13 22.894 2.825 7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 13 21.196 2.518 6.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 22.023 1.850 9.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 21.229 0.620 8.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 22.924 0.622 8.256 1.00 0.00 H new ATOM 259 N TRP A 14 27.848 0.541 3.882 1.00 0.00 N ATOM 260 CA TRP A 14 28.900 0.826 2.920 1.00 0.00 C ATOM 261 C TRP A 14 28.279 0.799 1.522 1.00 0.00 C ATOM 262 O TRP A 14 28.682 0.002 0.676 1.00 0.00 O ATOM 263 CB TRP A 14 30.065 -0.152 3.076 1.00 0.00 C ATOM 264 CG TRP A 14 29.676 -1.620 2.888 1.00 0.00 C ATOM 265 CD1 TRP A 14 29.799 -2.372 1.786 1.00 0.00 C ATOM 266 CD2 TRP A 14 29.092 -2.488 3.882 1.00 0.00 C ATOM 267 NE1 TRP A 14 29.338 -3.656 1.996 1.00 0.00 N ATOM 268 CE2 TRP A 14 28.895 -3.729 3.311 1.00 0.00 C ATOM 269 CE3 TRP A 14 28.742 -2.234 5.221 1.00 0.00 C ATOM 270 CZ2 TRP A 14 28.342 -4.812 4.003 1.00 0.00 C ATOM 271 CZ3 TRP A 14 28.190 -3.328 5.899 1.00 0.00 C ATOM 272 CH2 TRP A 14 27.985 -4.583 5.338 1.00 0.00 C ATOM 0 H TRP A 14 27.901 -0.383 4.311 1.00 0.00 H new ATOM 0 HA TRP A 14 29.326 1.814 3.094 1.00 0.00 H new ATOM 0 HB2 TRP A 14 30.839 0.103 2.353 1.00 0.00 H new ATOM 0 HB3 TRP A 14 30.501 -0.027 4.067 1.00 0.00 H new ATOM 0 HD1 TRP A 14 30.207 -2.018 0.851 1.00 0.00 H new ATOM 0 HE1 TRP A 14 29.325 -4.412 1.312 1.00 0.00 H new ATOM 0 HE3 TRP A 14 28.888 -1.272 5.689 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 28.198 -5.774 3.533 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 27.903 -3.186 6.931 1.00 0.00 H new ATOM 0 HH2 TRP A 14 27.553 -5.377 5.928 1.00 0.00 H new ATOM 283 N LYS A 15 27.311 1.681 1.321 1.00 0.00 N ATOM 284 CA LYS A 15 26.631 1.768 0.040 1.00 0.00 C ATOM 285 C LYS A 15 26.594 3.229 -0.413 1.00 0.00 C ATOM 286 O LYS A 15 25.843 4.034 0.136 1.00 0.00 O ATOM 287 CB LYS A 15 25.252 1.113 0.119 1.00 0.00 C ATOM 288 CG LYS A 15 25.312 -0.349 -0.327 1.00 0.00 C ATOM 289 CD LYS A 15 24.604 -1.260 0.677 1.00 0.00 C ATOM 290 CE LYS A 15 24.812 -2.734 0.323 1.00 0.00 C ATOM 291 NZ LYS A 15 23.510 -3.426 0.202 1.00 0.00 N ATOM 0 H LYS A 15 26.981 2.342 2.024 1.00 0.00 H new ATOM 0 HA LYS A 15 27.178 1.211 -0.721 1.00 0.00 H new ATOM 0 HB2 LYS A 15 24.877 1.170 1.141 1.00 0.00 H new ATOM 0 HB3 LYS A 15 24.549 1.660 -0.510 1.00 0.00 H new ATOM 0 HG2 LYS A 15 24.847 -0.453 -1.308 1.00 0.00 H new ATOM 0 HG3 LYS A 15 26.352 -0.658 -0.433 1.00 0.00 H new ATOM 0 HD2 LYS A 15 24.984 -1.066 1.680 1.00 0.00 H new ATOM 0 HD3 LYS A 15 23.538 -1.033 0.691 1.00 0.00 H new ATOM 0 HE2 LYS A 15 25.362 -2.815 -0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 15 25.417 -3.217 1.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 23.669 -4.425 -0.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 22.999 -3.365 1.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 22.946 -2.975 -0.546 1.00 0.00 H new ATOM 304 N LYS A 16 27.412 3.527 -1.412 1.00 0.00 N ATOM 305 CA LYS A 16 27.481 4.877 -1.945 1.00 0.00 C ATOM 306 C LYS A 16 26.543 4.995 -3.148 1.00 0.00 C ATOM 307 O LYS A 16 26.861 5.672 -4.124 1.00 0.00 O ATOM 308 CB LYS A 16 28.930 5.256 -2.256 1.00 0.00 C ATOM 309 CG LYS A 16 29.161 6.755 -2.052 1.00 0.00 C ATOM 310 CD LYS A 16 30.105 7.009 -0.875 1.00 0.00 C ATOM 311 CE LYS A 16 30.058 8.476 -0.442 1.00 0.00 C ATOM 312 NZ LYS A 16 31.287 9.182 -0.869 1.00 0.00 N ATOM 0 H LYS A 16 28.032 2.857 -1.866 1.00 0.00 H new ATOM 0 HA LYS A 16 27.139 5.598 -1.202 1.00 0.00 H new ATOM 0 HB2 LYS A 16 29.604 4.690 -1.613 1.00 0.00 H new ATOM 0 HB3 LYS A 16 29.168 4.984 -3.284 1.00 0.00 H new ATOM 0 HG2 LYS A 16 29.581 7.189 -2.960 1.00 0.00 H new ATOM 0 HG3 LYS A 16 28.208 7.252 -1.872 1.00 0.00 H new ATOM 0 HD2 LYS A 16 29.828 6.370 -0.037 1.00 0.00 H new ATOM 0 HD3 LYS A 16 31.123 6.742 -1.157 1.00 0.00 H new ATOM 0 HE2 LYS A 16 29.184 8.961 -0.875 1.00 0.00 H new ATOM 0 HE3 LYS A 16 29.953 8.538 0.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 31.239 10.176 -0.567 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 32.116 8.728 -0.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 31.370 9.138 -1.905 1.00 0.00 H new ATOM 325 N ARG A 17 25.406 4.323 -3.038 1.00 0.00 N ATOM 326 CA ARG A 17 24.419 4.343 -4.105 1.00 0.00 C ATOM 327 C ARG A 17 23.006 4.384 -3.520 1.00 0.00 C ATOM 328 O ARG A 17 22.168 5.166 -3.968 1.00 0.00 O ATOM 329 CB ARG A 17 24.556 3.114 -5.005 1.00 0.00 C ATOM 330 CG ARG A 17 24.634 1.831 -4.174 1.00 0.00 C ATOM 331 CD ARG A 17 23.286 1.108 -4.153 1.00 0.00 C ATOM 332 NE ARG A 17 23.334 -0.078 -5.036 1.00 0.00 N ATOM 333 CZ ARG A 17 22.368 -1.020 -5.092 1.00 0.00 C ATOM 334 NH1 ARG A 17 21.268 -0.920 -4.316 1.00 0.00 N ATOM 335 NH2 ARG A 17 22.516 -2.039 -5.917 1.00 0.00 N ATOM 0 H ARG A 17 25.146 3.762 -2.227 1.00 0.00 H new ATOM 0 HA ARG A 17 24.594 5.238 -4.702 1.00 0.00 H new ATOM 0 HB2 ARG A 17 23.706 3.060 -5.685 1.00 0.00 H new ATOM 0 HB3 ARG A 17 25.451 3.208 -5.621 1.00 0.00 H new ATOM 0 HG2 ARG A 17 25.398 1.172 -4.587 1.00 0.00 H new ATOM 0 HG3 ARG A 17 24.938 2.071 -3.155 1.00 0.00 H new ATOM 0 HD2 ARG A 17 23.043 0.804 -3.135 1.00 0.00 H new ATOM 0 HD3 ARG A 17 22.496 1.784 -4.481 1.00 0.00 H new ATOM 0 HE ARG A 17 24.148 -0.191 -5.640 1.00 0.00 H new ATOM 0 HH11 ARG A 17 21.162 -0.129 -3.681 1.00 0.00 H new ATOM 0 HH12 ARG A 17 20.543 -1.636 -4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 17 23.350 -2.106 -6.500 1.00 0.00 H new ATOM 0 HH22 ARG A 17 21.796 -2.759 -5.972 1.00 0.00 H new ATOM 348 N VAL A 18 22.785 3.534 -2.530 1.00 0.00 N ATOM 349 CA VAL A 18 21.488 3.463 -1.878 1.00 0.00 C ATOM 350 C VAL A 18 21.020 4.877 -1.530 1.00 0.00 C ATOM 351 O VAL A 18 19.902 5.265 -1.866 1.00 0.00 O ATOM 352 CB VAL A 18 21.563 2.541 -0.660 1.00 0.00 C ATOM 353 CG1 VAL A 18 21.722 1.080 -1.088 1.00 0.00 C ATOM 354 CG2 VAL A 18 22.695 2.963 0.279 1.00 0.00 C ATOM 0 H VAL A 18 23.483 2.887 -2.162 1.00 0.00 H new ATOM 0 HA VAL A 18 20.746 3.031 -2.549 1.00 0.00 H new ATOM 0 HB VAL A 18 20.624 2.631 -0.114 1.00 0.00 H new ATOM 0 HG11 VAL A 18 21.773 0.445 -0.203 1.00 0.00 H new ATOM 0 HG12 VAL A 18 20.868 0.785 -1.698 1.00 0.00 H new ATOM 0 HG13 VAL A 18 22.638 0.968 -1.668 1.00 0.00 H new ATOM 0 HG21 VAL A 18 22.726 2.291 1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 18 23.645 2.917 -0.253 1.00 0.00 H new ATOM 0 HG23 VAL A 18 22.521 3.983 0.623 1.00 0.00 H new ATOM 364 N PHE A 19 21.899 5.608 -0.860 1.00 0.00 N ATOM 365 CA PHE A 19 21.589 6.971 -0.462 1.00 0.00 C ATOM 366 C PHE A 19 21.033 7.774 -1.640 1.00 0.00 C ATOM 367 O PHE A 19 20.351 8.779 -1.444 1.00 0.00 O ATOM 368 CB PHE A 19 22.899 7.610 0.002 1.00 0.00 C ATOM 369 CG PHE A 19 23.698 6.749 0.983 1.00 0.00 C ATOM 370 CD1 PHE A 19 23.049 5.986 1.904 1.00 0.00 C ATOM 371 CD2 PHE A 19 25.058 6.747 0.936 1.00 0.00 C ATOM 372 CE1 PHE A 19 23.790 5.187 2.814 1.00 0.00 C ATOM 373 CE2 PHE A 19 25.799 5.948 1.847 1.00 0.00 C ATOM 374 CZ PHE A 19 25.149 5.185 2.766 1.00 0.00 C ATOM 0 H PHE A 19 22.825 5.283 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 19 20.837 6.966 0.327 1.00 0.00 H new ATOM 0 HB2 PHE A 19 23.518 7.819 -0.870 1.00 0.00 H new ATOM 0 HB3 PHE A 19 22.677 8.568 0.472 1.00 0.00 H new ATOM 0 HD1 PHE A 19 21.970 5.988 1.943 1.00 0.00 H new ATOM 0 HD2 PHE A 19 25.574 7.353 0.206 1.00 0.00 H new ATOM 0 HE1 PHE A 19 23.274 4.581 3.544 1.00 0.00 H new ATOM 0 HE2 PHE A 19 26.878 5.946 1.810 1.00 0.00 H new ATOM 0 HZ PHE A 19 25.713 4.577 3.458 1.00 0.00 H new ATOM 384 N ASN A 20 21.348 7.301 -2.837 1.00 0.00 N ATOM 385 CA ASN A 20 20.889 7.962 -4.047 1.00 0.00 C ATOM 386 C ASN A 20 19.381 7.746 -4.200 1.00 0.00 C ATOM 387 O ASN A 20 18.617 8.707 -4.273 1.00 0.00 O ATOM 388 CB ASN A 20 21.578 7.386 -5.285 1.00 0.00 C ATOM 389 CG ASN A 20 21.650 8.426 -6.406 1.00 0.00 C ATOM 390 OD1 ASN A 20 21.120 9.520 -6.307 1.00 0.00 O ATOM 391 ND2 ASN A 20 22.331 8.022 -7.474 1.00 0.00 N ATOM 0 H ASN A 20 21.915 6.468 -2.995 1.00 0.00 H new ATOM 0 HA ASN A 20 21.127 9.022 -3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 20 22.584 7.056 -5.025 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.034 6.508 -5.633 1.00 0.00 H new ATOM 0 HD21 ASN A 20 22.435 8.642 -8.277 1.00 0.00 H new ATOM 0 HD22 ASN A 20 22.750 7.092 -7.490 1.00 0.00 H new ATOM 398 N ASP A 21 19.000 6.479 -4.246 1.00 0.00 N ATOM 399 CA ASP A 21 17.599 6.123 -4.390 1.00 0.00 C ATOM 400 C ASP A 21 16.794 6.771 -3.261 1.00 0.00 C ATOM 401 O ASP A 21 15.690 7.265 -3.485 1.00 0.00 O ATOM 402 CB ASP A 21 17.401 4.608 -4.302 1.00 0.00 C ATOM 403 CG ASP A 21 17.404 3.877 -5.644 1.00 0.00 C ATOM 404 OD1 ASP A 21 18.025 4.330 -6.618 1.00 0.00 O ATOM 405 OD2 ASP A 21 16.725 2.781 -5.670 1.00 0.00 O ATOM 0 H ASP A 21 19.638 5.685 -4.186 1.00 0.00 H new ATOM 0 HA ASP A 21 17.262 6.474 -5.365 1.00 0.00 H new ATOM 0 HB2 ASP A 21 18.189 4.190 -3.676 1.00 0.00 H new ATOM 0 HB3 ASP A 21 16.455 4.409 -3.799 1.00 0.00 H new ATOM 411 N ALA A 22 17.379 6.749 -2.072 1.00 0.00 N ATOM 412 CA ALA A 22 16.731 7.328 -0.908 1.00 0.00 C ATOM 413 C ALA A 22 16.487 8.819 -1.154 1.00 0.00 C ATOM 414 O ALA A 22 15.655 9.433 -0.490 1.00 0.00 O ATOM 415 CB ALA A 22 17.588 7.074 0.333 1.00 0.00 C ATOM 0 H ALA A 22 18.295 6.339 -1.890 1.00 0.00 H new ATOM 0 HA ALA A 22 15.762 6.860 -0.736 1.00 0.00 H new ATOM 0 HB1 ALA A 22 17.102 7.509 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 22 17.706 6.000 0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 22 18.568 7.532 0.198 1.00 0.00 H new ATOM 421 N ARG A 23 17.231 9.356 -2.110 1.00 0.00 N ATOM 422 CA ARG A 23 17.107 10.763 -2.452 1.00 0.00 C ATOM 423 C ARG A 23 16.074 10.951 -3.565 1.00 0.00 C ATOM 424 O ARG A 23 16.371 11.547 -4.599 1.00 0.00 O ATOM 425 CB ARG A 23 18.448 11.340 -2.908 1.00 0.00 C ATOM 426 CG ARG A 23 18.513 12.847 -2.650 1.00 0.00 C ATOM 427 CD ARG A 23 19.776 13.214 -1.867 1.00 0.00 C ATOM 428 NE ARG A 23 19.729 14.640 -1.473 1.00 0.00 N ATOM 429 CZ ARG A 23 20.132 15.657 -2.264 1.00 0.00 C ATOM 430 NH1 ARG A 23 20.616 15.413 -3.500 1.00 0.00 N ATOM 431 NH2 ARG A 23 20.047 16.894 -1.810 1.00 0.00 N ATOM 0 H ARG A 23 17.921 8.843 -2.658 1.00 0.00 H new ATOM 0 HA ARG A 23 16.782 11.293 -1.557 1.00 0.00 H new ATOM 0 HB2 ARG A 23 19.261 10.842 -2.380 1.00 0.00 H new ATOM 0 HB3 ARG A 23 18.590 11.143 -3.971 1.00 0.00 H new ATOM 0 HG2 ARG A 23 18.500 13.383 -3.599 1.00 0.00 H new ATOM 0 HG3 ARG A 23 17.631 13.163 -2.093 1.00 0.00 H new ATOM 0 HD2 ARG A 23 19.860 12.586 -0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 23 20.660 13.025 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 23 19.370 14.868 -0.546 1.00 0.00 H new ATOM 0 HH11 ARG A 23 20.679 14.454 -3.843 1.00 0.00 H new ATOM 0 HH12 ARG A 23 20.918 16.187 -4.091 1.00 0.00 H new ATOM 0 HH21 ARG A 23 19.681 17.070 -0.874 1.00 0.00 H new ATOM 0 HH22 ARG A 23 20.347 17.674 -2.395 1.00 0.00 H new ATOM 444 N ASP A 24 14.881 10.430 -3.315 1.00 0.00 N ATOM 445 CA ASP A 24 13.802 10.532 -4.283 1.00 0.00 C ATOM 446 C ASP A 24 12.475 10.714 -3.545 1.00 0.00 C ATOM 447 O ASP A 24 11.960 11.827 -3.452 1.00 0.00 O ATOM 448 CB ASP A 24 13.701 9.262 -5.131 1.00 0.00 C ATOM 449 CG ASP A 24 14.572 9.254 -6.390 1.00 0.00 C ATOM 450 OD1 ASP A 24 14.073 9.426 -7.512 1.00 0.00 O ATOM 451 OD2 ASP A 24 15.829 9.060 -6.182 1.00 0.00 O ATOM 0 H ASP A 24 14.638 9.936 -2.456 1.00 0.00 H new ATOM 0 HA ASP A 24 14.010 11.383 -4.931 1.00 0.00 H new ATOM 0 HB2 ASP A 24 13.975 8.407 -4.512 1.00 0.00 H new ATOM 0 HB3 ASP A 24 12.661 9.122 -5.426 1.00 0.00 H new ATOM 457 N ILE A 25 11.959 9.603 -3.038 1.00 0.00 N ATOM 458 CA ILE A 25 10.702 9.626 -2.310 1.00 0.00 C ATOM 459 C ILE A 25 10.759 8.609 -1.170 1.00 0.00 C ATOM 460 O ILE A 25 10.747 8.982 0.002 1.00 0.00 O ATOM 461 CB ILE A 25 9.526 9.415 -3.266 1.00 0.00 C ATOM 462 CG1 ILE A 25 9.777 10.108 -4.607 1.00 0.00 C ATOM 463 CG2 ILE A 25 8.211 9.864 -2.626 1.00 0.00 C ATOM 464 CD1 ILE A 25 9.609 11.623 -4.482 1.00 0.00 C ATOM 0 H ILE A 25 12.389 8.682 -3.117 1.00 0.00 H new ATOM 0 HA ILE A 25 10.542 10.604 -1.856 1.00 0.00 H new ATOM 0 HB ILE A 25 9.438 8.347 -3.467 1.00 0.00 H new ATOM 0 HG12 ILE A 25 10.784 9.878 -4.956 1.00 0.00 H new ATOM 0 HG13 ILE A 25 9.084 9.722 -5.355 1.00 0.00 H new ATOM 0 HG21 ILE A 25 7.392 9.703 -3.327 1.00 0.00 H new ATOM 0 HG22 ILE A 25 8.032 9.286 -1.719 1.00 0.00 H new ATOM 0 HG23 ILE A 25 8.271 10.923 -2.375 1.00 0.00 H new ATOM 0 HD11 ILE A 25 9.793 12.091 -5.449 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.594 11.851 -4.156 1.00 0.00 H new ATOM 0 HD13 ILE A 25 10.320 12.009 -3.751 1.00 0.00 H new ATOM 476 N ILE A 26 10.820 7.341 -1.553 1.00 0.00 N ATOM 477 CA ILE A 26 10.879 6.267 -0.577 1.00 0.00 C ATOM 478 C ILE A 26 11.758 5.138 -1.120 1.00 0.00 C ATOM 479 O ILE A 26 11.401 3.965 -1.019 1.00 0.00 O ATOM 480 CB ILE A 26 9.469 5.816 -0.190 1.00 0.00 C ATOM 481 CG1 ILE A 26 8.499 6.999 -0.179 1.00 0.00 C ATOM 482 CG2 ILE A 26 9.478 5.070 1.145 1.00 0.00 C ATOM 483 CD1 ILE A 26 8.750 7.903 1.031 1.00 0.00 C ATOM 0 H ILE A 26 10.830 7.034 -2.526 1.00 0.00 H new ATOM 0 HA ILE A 26 11.342 6.616 0.346 1.00 0.00 H new ATOM 0 HB ILE A 26 9.115 5.116 -0.947 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.612 7.575 -1.097 1.00 0.00 H new ATOM 0 HG13 ILE A 26 7.473 6.632 -0.157 1.00 0.00 H new ATOM 0 HG21 ILE A 26 8.463 4.761 1.396 1.00 0.00 H new ATOM 0 HG22 ILE A 26 10.116 4.190 1.066 1.00 0.00 H new ATOM 0 HG23 ILE A 26 9.861 5.727 1.926 1.00 0.00 H new ATOM 0 HD11 ILE A 26 8.047 8.736 1.015 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.613 7.330 1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 26 9.769 8.287 0.993 1.00 0.00 H new ATOM 495 N GLN A 27 12.890 5.532 -1.685 1.00 0.00 N ATOM 496 CA GLN A 27 13.822 4.569 -2.243 1.00 0.00 C ATOM 497 C GLN A 27 13.063 3.404 -2.883 1.00 0.00 C ATOM 498 O GLN A 27 13.497 2.257 -2.805 1.00 0.00 O ATOM 499 CB GLN A 27 14.797 4.066 -1.177 1.00 0.00 C ATOM 500 CG GLN A 27 15.620 2.886 -1.698 1.00 0.00 C ATOM 501 CD GLN A 27 17.057 2.948 -1.179 1.00 0.00 C ATOM 502 OE1 GLN A 27 18.005 2.583 -1.855 1.00 0.00 O ATOM 503 NE2 GLN A 27 17.166 3.429 0.057 1.00 0.00 N ATOM 0 H GLN A 27 13.182 6.506 -1.768 1.00 0.00 H new ATOM 0 HA GLN A 27 14.406 5.067 -3.017 1.00 0.00 H new ATOM 0 HB2 GLN A 27 15.464 4.875 -0.878 1.00 0.00 H new ATOM 0 HB3 GLN A 27 14.244 3.764 -0.287 1.00 0.00 H new ATOM 0 HG2 GLN A 27 15.157 1.950 -1.386 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.623 2.893 -2.788 1.00 0.00 H new ATOM 0 HE21 GLN A 27 16.331 3.717 0.568 1.00 0.00 H new ATOM 0 HE22 GLN A 27 18.084 3.510 0.494 1.00 0.00 H new ATOM 512 N ARG A 28 11.941 3.741 -3.503 1.00 0.00 N ATOM 513 CA ARG A 28 11.117 2.739 -4.156 1.00 0.00 C ATOM 514 C ARG A 28 9.952 3.405 -4.890 1.00 0.00 C ATOM 515 O ARG A 28 10.013 3.613 -6.101 1.00 0.00 O ATOM 516 CB ARG A 28 10.564 1.734 -3.143 1.00 0.00 C ATOM 517 CG ARG A 28 9.184 1.230 -3.568 1.00 0.00 C ATOM 518 CD ARG A 28 8.989 -0.235 -3.171 1.00 0.00 C ATOM 519 NE ARG A 28 7.673 -0.717 -3.645 1.00 0.00 N ATOM 520 CZ ARG A 28 7.396 -1.020 -4.932 1.00 0.00 C ATOM 521 NH1 ARG A 28 8.344 -0.893 -5.885 1.00 0.00 N ATOM 522 NH2 ARG A 28 6.185 -1.442 -5.243 1.00 0.00 N ATOM 0 H ARG A 28 11.584 4.694 -3.567 1.00 0.00 H new ATOM 0 HA ARG A 28 11.746 2.209 -4.871 1.00 0.00 H new ATOM 0 HB2 ARG A 28 11.250 0.892 -3.050 1.00 0.00 H new ATOM 0 HB3 ARG A 28 10.498 2.202 -2.161 1.00 0.00 H new ATOM 0 HG2 ARG A 28 8.411 1.842 -3.104 1.00 0.00 H new ATOM 0 HG3 ARG A 28 9.070 1.336 -4.647 1.00 0.00 H new ATOM 0 HD2 ARG A 28 9.785 -0.845 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.055 -0.339 -2.088 1.00 0.00 H new ATOM 0 HE ARG A 28 6.928 -0.827 -2.957 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.277 -0.566 -5.635 1.00 0.00 H new ATOM 0 HH12 ARG A 28 8.127 -1.124 -6.854 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.475 -1.535 -4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 28 5.959 -1.675 -6.210 1.00 0.00 H new ATOM 535 N MET A 29 8.917 3.722 -4.126 1.00 0.00 N ATOM 536 CA MET A 29 7.739 4.361 -4.688 1.00 0.00 C ATOM 537 C MET A 29 8.131 5.436 -5.704 1.00 0.00 C ATOM 538 O MET A 29 7.310 5.852 -6.520 1.00 0.00 O ATOM 539 CB MET A 29 6.917 4.996 -3.565 1.00 0.00 C ATOM 540 CG MET A 29 7.584 6.273 -3.051 1.00 0.00 C ATOM 541 SD MET A 29 6.358 7.359 -2.341 1.00 0.00 S ATOM 542 CE MET A 29 5.441 7.794 -3.810 1.00 0.00 C ATOM 0 H MET A 29 8.870 3.548 -3.122 1.00 0.00 H new ATOM 0 HA MET A 29 7.146 3.602 -5.199 1.00 0.00 H new ATOM 0 HB2 MET A 29 5.915 5.226 -3.928 1.00 0.00 H new ATOM 0 HB3 MET A 29 6.804 4.286 -2.746 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.338 6.024 -2.304 1.00 0.00 H new ATOM 0 HG3 MET A 29 8.100 6.778 -3.868 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.101 8.827 -3.734 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.083 7.686 -4.685 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.579 7.135 -3.909 1.00 0.00 H new ATOM 552 N HIS A 30 9.385 5.856 -5.620 1.00 0.00 N ATOM 553 CA HIS A 30 9.895 6.873 -6.522 1.00 0.00 C ATOM 554 C HIS A 30 9.884 6.341 -7.957 1.00 0.00 C ATOM 555 O HIS A 30 9.744 7.109 -8.907 1.00 0.00 O ATOM 556 CB HIS A 30 11.279 7.349 -6.077 1.00 0.00 C ATOM 557 CG HIS A 30 12.258 6.229 -5.815 1.00 0.00 C ATOM 558 ND1 HIS A 30 12.417 5.156 -6.675 1.00 0.00 N ATOM 559 CD2 HIS A 30 13.129 6.029 -4.783 1.00 0.00 C ATOM 560 CE1 HIS A 30 13.343 4.351 -6.172 1.00 0.00 C ATOM 561 NE2 HIS A 30 13.782 4.894 -5.000 1.00 0.00 N ATOM 0 H HIS A 30 10.063 5.510 -4.941 1.00 0.00 H new ATOM 0 HA HIS A 30 9.246 7.748 -6.492 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.690 8.006 -6.844 1.00 0.00 H new ATOM 0 HB3 HIS A 30 11.173 7.945 -5.170 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.264 6.683 -3.934 1.00 0.00 H new ATOM 0 HE1 HIS A 30 13.689 3.428 -6.613 1.00 0.00 H new ATOM 0 HE2 HIS A 30 14.495 4.493 -4.390 1.00 0.00 H new ATOM 569 N LEU A 31 10.035 5.029 -8.067 1.00 0.00 N ATOM 570 CA LEU A 31 10.044 4.385 -9.370 1.00 0.00 C ATOM 571 C LEU A 31 8.607 4.259 -9.882 1.00 0.00 C ATOM 572 O LEU A 31 7.705 4.926 -9.379 1.00 0.00 O ATOM 573 CB LEU A 31 10.793 3.053 -9.304 1.00 0.00 C ATOM 574 CG LEU A 31 12.116 2.988 -10.069 1.00 0.00 C ATOM 575 CD1 LEU A 31 12.726 1.586 -9.994 1.00 0.00 C ATOM 576 CD2 LEU A 31 11.938 3.459 -11.514 1.00 0.00 C ATOM 0 H LEU A 31 10.152 4.395 -7.276 1.00 0.00 H new ATOM 0 HA LEU A 31 10.588 4.994 -10.092 1.00 0.00 H new ATOM 0 HB2 LEU A 31 10.990 2.821 -8.257 1.00 0.00 H new ATOM 0 HB3 LEU A 31 10.137 2.271 -9.686 1.00 0.00 H new ATOM 0 HG LEU A 31 12.819 3.671 -9.592 1.00 0.00 H new ATOM 0 HD11 LEU A 31 13.666 1.568 -10.546 1.00 0.00 H new ATOM 0 HD12 LEU A 31 12.912 1.326 -8.952 1.00 0.00 H new ATOM 0 HD13 LEU A 31 12.035 0.865 -10.430 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.894 3.403 -12.035 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.212 2.821 -12.018 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.582 4.489 -11.520 1.00 0.00 H new ATOM 588 N ARG A 32 8.442 3.397 -10.875 1.00 0.00 N ATOM 589 CA ARG A 32 7.130 3.175 -11.460 1.00 0.00 C ATOM 590 C ARG A 32 7.218 2.133 -12.577 1.00 0.00 C ATOM 591 O ARG A 32 6.345 2.069 -13.441 1.00 0.00 O ATOM 592 CB ARG A 32 6.552 4.473 -12.028 1.00 0.00 C ATOM 593 CG ARG A 32 5.087 4.292 -12.427 1.00 0.00 C ATOM 594 CD ARG A 32 4.165 5.102 -11.513 1.00 0.00 C ATOM 595 NE ARG A 32 3.754 6.353 -12.189 1.00 0.00 N ATOM 596 CZ ARG A 32 2.705 6.448 -13.033 1.00 0.00 C ATOM 597 NH1 ARG A 32 1.950 5.363 -13.312 1.00 0.00 N ATOM 598 NH2 ARG A 32 2.428 7.616 -13.581 1.00 0.00 N ATOM 0 H ARG A 32 9.193 2.845 -11.289 1.00 0.00 H new ATOM 0 HA ARG A 32 6.472 2.813 -10.670 1.00 0.00 H new ATOM 0 HB2 ARG A 32 6.635 5.267 -11.286 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.133 4.785 -12.896 1.00 0.00 H new ATOM 0 HG2 ARG A 32 4.947 4.606 -13.461 1.00 0.00 H new ATOM 0 HG3 ARG A 32 4.820 3.236 -12.375 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.285 4.512 -11.255 1.00 0.00 H new ATOM 0 HD3 ARG A 32 4.678 5.335 -10.580 1.00 0.00 H new ATOM 0 HE ARG A 32 4.298 7.196 -12.005 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.171 4.464 -12.884 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.159 5.443 -13.951 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.003 8.430 -13.365 1.00 0.00 H new ATOM 0 HH22 ARG A 32 1.639 7.705 -14.221 1.00 0.00 H new ATOM 611 N GLN A 33 8.279 1.340 -12.522 1.00 0.00 N ATOM 612 CA GLN A 33 8.491 0.304 -13.518 1.00 0.00 C ATOM 613 C GLN A 33 7.298 -0.654 -13.550 1.00 0.00 C ATOM 614 O GLN A 33 7.167 -1.456 -14.473 1.00 0.00 O ATOM 615 CB GLN A 33 9.794 -0.452 -13.253 1.00 0.00 C ATOM 616 CG GLN A 33 9.614 -1.479 -12.133 1.00 0.00 C ATOM 617 CD GLN A 33 9.954 -0.871 -10.771 1.00 0.00 C ATOM 618 OE1 GLN A 33 8.999 -0.090 -10.275 1.00 0.00 O flip ATOM 619 NE2 GLN A 33 11.012 -1.096 -10.209 1.00 0.00 N flip ATOM 0 H GLN A 33 9.001 1.395 -11.803 1.00 0.00 H new ATOM 0 HA GLN A 33 8.577 0.779 -14.495 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.118 -0.955 -14.164 1.00 0.00 H new ATOM 0 HB3 GLN A 33 10.579 0.254 -12.982 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.585 -1.840 -12.128 1.00 0.00 H new ATOM 0 HG3 GLN A 33 10.253 -2.342 -12.320 1.00 0.00 H new ATOM 0 HE21 GLN A 33 11.702 -1.706 -10.647 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.207 -0.674 -9.301 1.00 0.00 H new ATOM 628 N TYR A 34 6.459 -0.538 -12.531 1.00 0.00 N ATOM 629 CA TYR A 34 5.283 -1.385 -12.431 1.00 0.00 C ATOM 630 C TYR A 34 4.087 -0.747 -13.144 1.00 0.00 C ATOM 631 O TYR A 34 2.942 -0.938 -12.735 1.00 0.00 O ATOM 632 CB TYR A 34 4.970 -1.498 -10.938 1.00 0.00 C ATOM 633 CG TYR A 34 4.094 -0.365 -10.398 1.00 0.00 C ATOM 634 CD1 TYR A 34 4.659 0.856 -10.086 1.00 0.00 C ATOM 635 CD2 TYR A 34 2.740 -0.563 -10.222 1.00 0.00 C ATOM 636 CE1 TYR A 34 3.835 1.922 -9.578 1.00 0.00 C ATOM 637 CE2 TYR A 34 1.916 0.504 -9.713 1.00 0.00 C ATOM 638 CZ TYR A 34 2.505 1.693 -9.416 1.00 0.00 C ATOM 639 OH TYR A 34 1.727 2.700 -8.936 1.00 0.00 O ATOM 0 H TYR A 34 6.570 0.129 -11.768 1.00 0.00 H new ATOM 0 HA TYR A 34 5.467 -2.355 -12.894 1.00 0.00 H new ATOM 0 HB2 TYR A 34 4.471 -2.449 -10.753 1.00 0.00 H new ATOM 0 HB3 TYR A 34 5.907 -1.516 -10.381 1.00 0.00 H new ATOM 0 HD1 TYR A 34 5.719 1.011 -10.223 1.00 0.00 H new ATOM 0 HD2 TYR A 34 2.298 -1.518 -10.466 1.00 0.00 H new ATOM 0 HE1 TYR A 34 4.264 2.882 -9.331 1.00 0.00 H new ATOM 0 HE2 TYR A 34 0.855 0.363 -9.571 1.00 0.00 H new ATOM 0 HH TYR A 34 0.798 2.394 -8.873 1.00 0.00 H new ATOM 649 N GLU A 35 4.395 -0.002 -14.195 1.00 0.00 N ATOM 650 CA GLU A 35 3.360 0.664 -14.968 1.00 0.00 C ATOM 651 C GLU A 35 2.347 -0.356 -15.490 1.00 0.00 C ATOM 652 O GLU A 35 2.252 -1.467 -14.968 1.00 0.00 O ATOM 653 CB GLU A 35 3.968 1.471 -16.116 1.00 0.00 C ATOM 654 CG GLU A 35 3.150 2.735 -16.392 1.00 0.00 C ATOM 655 CD GLU A 35 3.064 3.015 -17.894 1.00 0.00 C ATOM 656 OE1 GLU A 35 1.958 3.051 -18.456 1.00 0.00 O ATOM 657 OE2 GLU A 35 4.198 3.200 -18.480 1.00 0.00 O ATOM 0 H GLU A 35 5.346 0.155 -14.530 1.00 0.00 H new ATOM 0 HA GLU A 35 2.837 1.362 -14.314 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.994 1.744 -15.870 1.00 0.00 H new ATOM 0 HB3 GLU A 35 4.009 0.857 -17.015 1.00 0.00 H new ATOM 0 HG2 GLU A 35 2.147 2.620 -15.982 1.00 0.00 H new ATOM 0 HG3 GLU A 35 3.606 3.586 -15.885 1.00 0.00 H new ATOM 665 N LEU A 36 1.616 0.056 -16.515 1.00 0.00 N ATOM 666 CA LEU A 36 0.613 -0.810 -17.115 1.00 0.00 C ATOM 667 C LEU A 36 1.162 -2.235 -17.201 1.00 0.00 C ATOM 668 O LEU A 36 0.401 -3.200 -17.157 1.00 0.00 O ATOM 669 CB LEU A 36 0.153 -0.245 -18.460 1.00 0.00 C ATOM 670 CG LEU A 36 0.912 -0.744 -19.691 1.00 0.00 C ATOM 671 CD1 LEU A 36 2.422 -0.573 -19.512 1.00 0.00 C ATOM 672 CD2 LEU A 36 0.534 -2.190 -20.019 1.00 0.00 C ATOM 0 H LEU A 36 1.697 0.977 -16.946 1.00 0.00 H new ATOM 0 HA LEU A 36 -0.280 -0.849 -16.491 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -0.903 -0.481 -18.589 1.00 0.00 H new ATOM 0 HB3 LEU A 36 0.235 0.841 -18.423 1.00 0.00 H new ATOM 0 HG LEU A 36 0.618 -0.132 -20.544 1.00 0.00 H new ATOM 0 HD11 LEU A 36 2.937 -0.936 -20.401 1.00 0.00 H new ATOM 0 HD12 LEU A 36 2.654 0.482 -19.363 1.00 0.00 H new ATOM 0 HD13 LEU A 36 2.752 -1.143 -18.644 1.00 0.00 H new ATOM 0 HD21 LEU A 36 1.087 -2.520 -20.898 1.00 0.00 H new ATOM 0 HD22 LEU A 36 0.780 -2.831 -19.173 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -0.536 -2.250 -20.220 1.00 0.00 H new ATOM 684 N LEU A 37 2.478 -2.322 -17.324 1.00 0.00 N ATOM 685 CA LEU A 37 3.137 -3.614 -17.417 1.00 0.00 C ATOM 686 C LEU A 37 2.296 -4.549 -18.286 1.00 0.00 C ATOM 687 O LEU A 37 2.694 -4.896 -19.397 1.00 0.00 O ATOM 688 CB LEU A 37 3.429 -4.168 -16.021 1.00 0.00 C ATOM 689 CG LEU A 37 2.213 -4.385 -15.117 1.00 0.00 C ATOM 690 CD1 LEU A 37 1.426 -5.623 -15.548 1.00 0.00 C ATOM 691 CD2 LEU A 37 2.628 -4.452 -13.647 1.00 0.00 C ATOM 0 H LEU A 37 3.106 -1.519 -17.361 1.00 0.00 H new ATOM 0 HA LEU A 37 4.107 -3.513 -17.904 1.00 0.00 H new ATOM 0 HB2 LEU A 37 3.949 -5.119 -16.131 1.00 0.00 H new ATOM 0 HB3 LEU A 37 4.114 -3.486 -15.517 1.00 0.00 H new ATOM 0 HG LEU A 37 1.549 -3.527 -15.224 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.567 -5.755 -14.890 1.00 0.00 H new ATOM 0 HD12 LEU A 37 1.081 -5.496 -16.574 1.00 0.00 H new ATOM 0 HD13 LEU A 37 2.068 -6.502 -15.488 1.00 0.00 H new ATOM 0 HD21 LEU A 37 1.745 -4.607 -13.026 1.00 0.00 H new ATOM 0 HD22 LEU A 37 3.323 -5.279 -13.502 1.00 0.00 H new ATOM 0 HD23 LEU A 37 3.112 -3.518 -13.363 1.00 0.00 H new TER 703 LEU A 37