USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 236 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 658 GLN : amide:sc= -1.18 K(o=-1.2,f=-2.4!) USER MOD Single : A 665 LYS NZ :NH3+ 169:sc= -6.44! (180deg=-7.21!) USER MOD Single : A 668 SER OG : rot 180:sc= -0.306 USER MOD Single : A 676 THR OG1 : rot 180:sc= -1.64 USER MOD Single : A 677 ASN : amide:sc= -0.914 K(o=-0.91,f=-10!) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 12.101 17.128 -7.953 1.00 0.00 N ATOM 2 CA GLU A 657 12.766 16.084 -7.119 1.00 0.00 C ATOM 3 C GLU A 657 14.128 15.719 -7.716 1.00 0.00 C ATOM 4 O GLU A 657 14.669 16.437 -8.533 1.00 0.00 O ATOM 5 CB GLU A 657 11.821 14.882 -7.162 1.00 0.00 C ATOM 6 CG GLU A 657 11.812 14.192 -5.797 1.00 0.00 C ATOM 7 CD GLU A 657 10.420 13.617 -5.525 1.00 0.00 C ATOM 8 OE1 GLU A 657 9.793 13.165 -6.469 1.00 0.00 O ATOM 9 OE2 GLU A 657 10.006 13.637 -4.378 1.00 0.00 O ATOM 0 HA GLU A 657 12.948 16.423 -6.099 1.00 0.00 H new ATOM 0 HB2 GLU A 657 10.814 15.207 -7.424 1.00 0.00 H new ATOM 0 HB3 GLU A 657 12.141 14.182 -7.933 1.00 0.00 H new ATOM 0 HG2 GLU A 657 12.557 13.396 -5.775 1.00 0.00 H new ATOM 0 HG3 GLU A 657 12.082 14.903 -5.016 1.00 0.00 H new ATOM 18 N GLN A 658 14.683 14.608 -7.311 1.00 0.00 N ATOM 19 CA GLN A 658 16.011 14.194 -7.852 1.00 0.00 C ATOM 20 C GLN A 658 15.884 12.868 -8.607 1.00 0.00 C ATOM 21 O GLN A 658 15.316 11.914 -8.113 1.00 0.00 O ATOM 22 CB GLN A 658 16.906 14.027 -6.624 1.00 0.00 C ATOM 23 CG GLN A 658 17.034 15.369 -5.899 1.00 0.00 C ATOM 24 CD GLN A 658 15.941 15.481 -4.835 1.00 0.00 C ATOM 25 OE1 GLN A 658 15.599 14.508 -4.194 1.00 0.00 O ATOM 26 NE2 GLN A 658 15.374 16.637 -4.620 1.00 0.00 N ATOM 0 H GLN A 658 14.274 13.969 -6.629 1.00 0.00 H new ATOM 0 HA GLN A 658 16.415 14.923 -8.554 1.00 0.00 H new ATOM 0 HB2 GLN A 658 16.485 13.278 -5.953 1.00 0.00 H new ATOM 0 HB3 GLN A 658 17.891 13.669 -6.924 1.00 0.00 H new ATOM 0 HG2 GLN A 658 18.017 15.452 -5.436 1.00 0.00 H new ATOM 0 HG3 GLN A 658 16.948 16.189 -6.612 1.00 0.00 H new ATOM 0 HE21 GLN A 658 15.662 17.454 -5.159 1.00 0.00 H new ATOM 0 HE22 GLN A 658 14.643 16.723 -3.913 1.00 0.00 H new ATOM 35 N GLU A 659 16.409 12.802 -9.802 1.00 0.00 N ATOM 36 CA GLU A 659 16.321 11.541 -10.590 1.00 0.00 C ATOM 37 C GLU A 659 17.615 10.735 -10.429 1.00 0.00 C ATOM 38 O GLU A 659 18.270 10.797 -9.406 1.00 0.00 O ATOM 39 CB GLU A 659 16.135 11.997 -12.041 1.00 0.00 C ATOM 40 CG GLU A 659 14.886 12.875 -12.149 1.00 0.00 C ATOM 41 CD GLU A 659 14.801 13.473 -13.554 1.00 0.00 C ATOM 42 OE1 GLU A 659 14.954 12.725 -14.505 1.00 0.00 O ATOM 43 OE2 GLU A 659 14.585 14.670 -13.655 1.00 0.00 O ATOM 0 H GLU A 659 16.896 13.569 -10.266 1.00 0.00 H new ATOM 0 HA GLU A 659 15.505 10.896 -10.264 1.00 0.00 H new ATOM 0 HB2 GLU A 659 17.012 12.553 -12.373 1.00 0.00 H new ATOM 0 HB3 GLU A 659 16.040 11.131 -12.695 1.00 0.00 H new ATOM 0 HG2 GLU A 659 13.994 12.284 -11.939 1.00 0.00 H new ATOM 0 HG3 GLU A 659 14.923 13.671 -11.405 1.00 0.00 H new ATOM 50 N LEU A 660 17.990 9.980 -11.428 1.00 0.00 N ATOM 51 CA LEU A 660 19.240 9.171 -11.329 1.00 0.00 C ATOM 52 C LEU A 660 20.411 9.911 -11.979 1.00 0.00 C ATOM 53 O LEU A 660 21.448 9.337 -12.253 1.00 0.00 O ATOM 54 CB LEU A 660 18.935 7.881 -12.086 1.00 0.00 C ATOM 55 CG LEU A 660 18.018 6.992 -11.239 1.00 0.00 C ATOM 56 CD1 LEU A 660 16.639 6.903 -11.896 1.00 0.00 C ATOM 57 CD2 LEU A 660 18.620 5.588 -11.134 1.00 0.00 C ATOM 0 H LEU A 660 17.484 9.889 -12.309 1.00 0.00 H new ATOM 0 HA LEU A 660 19.525 8.982 -10.294 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.457 8.111 -13.038 1.00 0.00 H new ATOM 0 HB3 LEU A 660 19.861 7.353 -12.313 1.00 0.00 H new ATOM 0 HG LEU A 660 17.920 7.423 -10.243 1.00 0.00 H new ATOM 0 HD11 LEU A 660 15.988 6.270 -11.292 1.00 0.00 H new ATOM 0 HD12 LEU A 660 16.207 7.901 -11.971 1.00 0.00 H new ATOM 0 HD13 LEU A 660 16.738 6.474 -12.893 1.00 0.00 H new ATOM 0 HD21 LEU A 660 17.967 4.956 -10.531 1.00 0.00 H new ATOM 0 HD22 LEU A 660 18.720 5.160 -12.131 1.00 0.00 H new ATOM 0 HD23 LEU A 660 19.602 5.647 -10.664 1.00 0.00 H new ATOM 69 N LEU A 661 20.251 11.179 -12.227 1.00 0.00 N ATOM 70 CA LEU A 661 21.346 11.970 -12.860 1.00 0.00 C ATOM 71 C LEU A 661 22.054 12.826 -11.816 1.00 0.00 C ATOM 72 O LEU A 661 23.031 13.493 -12.093 1.00 0.00 O ATOM 73 CB LEU A 661 20.665 12.864 -13.900 1.00 0.00 C ATOM 74 CG LEU A 661 19.404 12.190 -14.448 1.00 0.00 C ATOM 75 CD1 LEU A 661 18.745 13.110 -15.470 1.00 0.00 C ATOM 76 CD2 LEU A 661 19.781 10.864 -15.114 1.00 0.00 C ATOM 0 H LEU A 661 19.404 11.707 -12.018 1.00 0.00 H new ATOM 0 HA LEU A 661 22.097 11.323 -13.312 1.00 0.00 H new ATOM 0 HB2 LEU A 661 20.405 13.822 -13.450 1.00 0.00 H new ATOM 0 HB3 LEU A 661 21.356 13.073 -14.716 1.00 0.00 H new ATOM 0 HG LEU A 661 18.708 11.996 -13.632 1.00 0.00 H new ATOM 0 HD11 LEU A 661 17.847 12.634 -15.863 1.00 0.00 H new ATOM 0 HD12 LEU A 661 18.477 14.052 -14.992 1.00 0.00 H new ATOM 0 HD13 LEU A 661 19.440 13.303 -16.287 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.883 10.384 -15.504 1.00 0.00 H new ATOM 0 HD22 LEU A 661 20.476 11.052 -15.932 1.00 0.00 H new ATOM 0 HD23 LEU A 661 20.252 10.210 -14.381 1.00 0.00 H new ATOM 88 N GLU A 662 21.556 12.807 -10.622 1.00 0.00 N ATOM 89 CA GLU A 662 22.175 13.617 -9.529 1.00 0.00 C ATOM 90 C GLU A 662 23.603 13.136 -9.254 1.00 0.00 C ATOM 91 O GLU A 662 23.877 11.952 -9.238 1.00 0.00 O ATOM 92 CB GLU A 662 21.286 13.382 -8.307 1.00 0.00 C ATOM 93 CG GLU A 662 20.290 14.536 -8.168 1.00 0.00 C ATOM 94 CD GLU A 662 20.085 14.860 -6.687 1.00 0.00 C ATOM 95 OE1 GLU A 662 19.885 13.932 -5.920 1.00 0.00 O ATOM 96 OE2 GLU A 662 20.131 16.030 -6.344 1.00 0.00 O ATOM 0 H GLU A 662 20.739 12.263 -10.345 1.00 0.00 H new ATOM 0 HA GLU A 662 22.241 14.674 -9.788 1.00 0.00 H new ATOM 0 HB2 GLU A 662 20.752 12.437 -8.409 1.00 0.00 H new ATOM 0 HB3 GLU A 662 21.898 13.306 -7.408 1.00 0.00 H new ATOM 0 HG2 GLU A 662 20.660 15.415 -8.695 1.00 0.00 H new ATOM 0 HG3 GLU A 662 19.339 14.266 -8.627 1.00 0.00 H new ATOM 103 N LEU A 663 24.512 14.049 -9.041 1.00 0.00 N ATOM 104 CA LEU A 663 25.925 13.653 -8.770 1.00 0.00 C ATOM 105 C LEU A 663 26.052 13.018 -7.382 1.00 0.00 C ATOM 106 O LEU A 663 27.019 12.351 -7.085 1.00 0.00 O ATOM 107 CB LEU A 663 26.720 14.954 -8.839 1.00 0.00 C ATOM 108 CG LEU A 663 26.953 15.322 -10.304 1.00 0.00 C ATOM 109 CD1 LEU A 663 26.914 16.841 -10.458 1.00 0.00 C ATOM 110 CD2 LEU A 663 28.321 14.799 -10.751 1.00 0.00 C ATOM 0 H LEU A 663 24.337 15.054 -9.043 1.00 0.00 H new ATOM 0 HA LEU A 663 26.286 12.913 -9.485 1.00 0.00 H new ATOM 0 HB2 LEU A 663 26.178 15.753 -8.332 1.00 0.00 H new ATOM 0 HB3 LEU A 663 27.674 14.839 -8.324 1.00 0.00 H new ATOM 0 HG LEU A 663 26.174 14.873 -10.920 1.00 0.00 H new ATOM 0 HD11 LEU A 663 27.080 17.105 -11.502 1.00 0.00 H new ATOM 0 HD12 LEU A 663 25.941 17.214 -10.140 1.00 0.00 H new ATOM 0 HD13 LEU A 663 27.694 17.289 -9.842 1.00 0.00 H new ATOM 0 HD21 LEU A 663 28.487 15.061 -11.796 1.00 0.00 H new ATOM 0 HD22 LEU A 663 29.101 15.248 -10.136 1.00 0.00 H new ATOM 0 HD23 LEU A 663 28.350 13.715 -10.640 1.00 0.00 H new ATOM 122 N ASP A 664 25.087 13.223 -6.530 1.00 0.00 N ATOM 123 CA ASP A 664 25.156 12.630 -5.160 1.00 0.00 C ATOM 124 C ASP A 664 25.387 11.116 -5.239 1.00 0.00 C ATOM 125 O ASP A 664 26.079 10.542 -4.421 1.00 0.00 O ATOM 126 CB ASP A 664 23.796 12.932 -4.528 1.00 0.00 C ATOM 127 CG ASP A 664 23.649 14.442 -4.329 1.00 0.00 C ATOM 128 OD1 ASP A 664 24.486 15.014 -3.650 1.00 0.00 O ATOM 129 OD2 ASP A 664 22.703 14.999 -4.861 1.00 0.00 O ATOM 0 H ASP A 664 24.251 13.776 -6.721 1.00 0.00 H new ATOM 0 HA ASP A 664 25.980 13.043 -4.577 1.00 0.00 H new ATOM 0 HB2 ASP A 664 22.995 12.559 -5.167 1.00 0.00 H new ATOM 0 HB3 ASP A 664 23.706 12.418 -3.571 1.00 0.00 H new ATOM 134 N LYS A 665 24.813 10.468 -6.218 1.00 0.00 N ATOM 135 CA LYS A 665 24.999 8.995 -6.352 1.00 0.00 C ATOM 136 C LYS A 665 26.169 8.681 -7.294 1.00 0.00 C ATOM 137 O LYS A 665 26.841 7.678 -7.152 1.00 0.00 O ATOM 138 CB LYS A 665 23.675 8.486 -6.907 1.00 0.00 C ATOM 139 CG LYS A 665 23.763 8.475 -8.408 1.00 0.00 C ATOM 140 CD LYS A 665 22.380 8.245 -9.012 1.00 0.00 C ATOM 141 CE LYS A 665 22.229 6.772 -9.398 1.00 0.00 C ATOM 142 NZ LYS A 665 21.235 6.765 -10.507 1.00 0.00 N ATOM 0 H LYS A 665 24.223 10.897 -6.931 1.00 0.00 H new ATOM 0 HA LYS A 665 25.246 8.516 -5.405 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.467 7.484 -6.532 1.00 0.00 H new ATOM 0 HB3 LYS A 665 22.855 9.126 -6.580 1.00 0.00 H new ATOM 0 HG2 LYS A 665 24.171 9.421 -8.763 1.00 0.00 H new ATOM 0 HG3 LYS A 665 24.446 7.691 -8.734 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.608 8.525 -8.296 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.245 8.877 -9.890 1.00 0.00 H new ATOM 0 HE2 LYS A 665 23.181 6.348 -9.718 1.00 0.00 H new ATOM 0 HE3 LYS A 665 21.883 6.176 -8.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 21.215 5.824 -10.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 20.292 6.990 -10.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 21.502 7.476 -11.217 1.00 0.00 H new ATOM 156 N TRP A 666 26.408 9.528 -8.256 1.00 0.00 N ATOM 157 CA TRP A 666 27.523 9.290 -9.218 1.00 0.00 C ATOM 158 C TRP A 666 28.838 9.863 -8.685 1.00 0.00 C ATOM 159 O TRP A 666 29.904 9.543 -9.172 1.00 0.00 O ATOM 160 CB TRP A 666 27.096 10.028 -10.483 1.00 0.00 C ATOM 161 CG TRP A 666 26.399 9.073 -11.392 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.100 9.150 -11.763 1.00 0.00 C ATOM 163 CD2 TRP A 666 26.943 7.894 -12.039 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.817 8.093 -12.610 1.00 0.00 N ATOM 165 CE2 TRP A 666 25.924 7.289 -12.810 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.214 7.301 -12.032 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.160 6.131 -13.551 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.458 6.135 -12.775 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.432 5.551 -13.535 1.00 0.00 C ATOM 0 H TRP A 666 25.875 10.382 -8.419 1.00 0.00 H new ATOM 0 HA TRP A 666 27.698 8.228 -9.389 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.435 10.857 -10.230 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.966 10.455 -10.981 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.400 9.911 -11.450 1.00 0.00 H new ATOM 0 HE1 TRP A 666 23.904 7.927 -13.034 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.010 7.744 -11.452 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.366 5.686 -14.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.440 5.685 -12.762 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.625 4.655 -14.106 1.00 0.00 H new ATOM 180 N ALA A 667 28.772 10.726 -7.712 1.00 0.00 N ATOM 181 CA ALA A 667 30.025 11.334 -7.184 1.00 0.00 C ATOM 182 C ALA A 667 30.886 10.282 -6.486 1.00 0.00 C ATOM 183 O ALA A 667 32.099 10.315 -6.554 1.00 0.00 O ATOM 184 CB ALA A 667 29.566 12.409 -6.200 1.00 0.00 C ATOM 0 H ALA A 667 27.911 11.036 -7.261 1.00 0.00 H new ATOM 0 HA ALA A 667 30.641 11.753 -7.979 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.437 12.903 -5.768 1.00 0.00 H new ATOM 0 HB2 ALA A 667 28.954 13.144 -6.723 1.00 0.00 H new ATOM 0 HB3 ALA A 667 28.979 11.948 -5.405 1.00 0.00 H new ATOM 190 N SER A 668 30.268 9.348 -5.814 1.00 0.00 N ATOM 191 CA SER A 668 31.056 8.296 -5.113 1.00 0.00 C ATOM 192 C SER A 668 31.756 7.396 -6.134 1.00 0.00 C ATOM 193 O SER A 668 32.654 6.648 -5.798 1.00 0.00 O ATOM 194 CB SER A 668 30.037 7.502 -4.296 1.00 0.00 C ATOM 195 OG SER A 668 28.938 7.155 -5.128 1.00 0.00 O ATOM 0 H SER A 668 29.255 9.269 -5.721 1.00 0.00 H new ATOM 0 HA SER A 668 31.834 8.719 -4.477 1.00 0.00 H new ATOM 0 HB2 SER A 668 30.500 6.602 -3.891 1.00 0.00 H new ATOM 0 HB3 SER A 668 29.693 8.093 -3.447 1.00 0.00 H new ATOM 0 HG SER A 668 28.283 6.644 -4.608 1.00 0.00 H new ATOM 201 N LEU A 669 31.359 7.462 -7.378 1.00 0.00 N ATOM 202 CA LEU A 669 32.003 6.617 -8.413 1.00 0.00 C ATOM 203 C LEU A 669 33.252 7.316 -8.950 1.00 0.00 C ATOM 204 O LEU A 669 34.299 6.723 -9.090 1.00 0.00 O ATOM 205 CB LEU A 669 30.945 6.502 -9.509 1.00 0.00 C ATOM 206 CG LEU A 669 29.873 5.450 -9.165 1.00 0.00 C ATOM 207 CD1 LEU A 669 30.151 4.165 -9.946 1.00 0.00 C ATOM 208 CD2 LEU A 669 29.856 5.130 -7.664 1.00 0.00 C ATOM 0 H LEU A 669 30.613 8.069 -7.718 1.00 0.00 H new ATOM 0 HA LEU A 669 32.319 5.645 -8.034 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.468 7.471 -9.657 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.425 6.236 -10.451 1.00 0.00 H new ATOM 0 HG LEU A 669 28.901 5.861 -9.439 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.393 3.420 -9.703 1.00 0.00 H new ATOM 0 HD12 LEU A 669 30.123 4.376 -11.015 1.00 0.00 H new ATOM 0 HD13 LEU A 669 31.135 3.782 -9.677 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.088 4.384 -7.460 1.00 0.00 H new ATOM 0 HD22 LEU A 669 30.829 4.740 -7.364 1.00 0.00 H new ATOM 0 HD23 LEU A 669 29.640 6.038 -7.101 1.00 0.00 H new ATOM 220 N TRP A 670 33.147 8.589 -9.235 1.00 0.00 N ATOM 221 CA TRP A 670 34.331 9.336 -9.743 1.00 0.00 C ATOM 222 C TRP A 670 35.486 9.160 -8.752 1.00 0.00 C ATOM 223 O TRP A 670 36.641 9.114 -9.127 1.00 0.00 O ATOM 224 CB TRP A 670 33.873 10.797 -9.820 1.00 0.00 C ATOM 225 CG TRP A 670 35.045 11.682 -10.094 1.00 0.00 C ATOM 226 CD1 TRP A 670 35.830 12.231 -9.143 1.00 0.00 C ATOM 227 CD2 TRP A 670 35.576 12.129 -11.376 1.00 0.00 C ATOM 228 NE1 TRP A 670 36.812 12.989 -9.756 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.697 12.957 -11.132 1.00 0.00 C ATOM 230 CE3 TRP A 670 35.197 11.900 -12.710 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.418 13.537 -12.177 1.00 0.00 C ATOM 232 CZ3 TRP A 670 35.920 12.481 -13.764 1.00 0.00 C ATOM 233 CH2 TRP A 670 37.028 13.298 -13.497 1.00 0.00 C ATOM 0 H TRP A 670 32.294 9.140 -9.137 1.00 0.00 H new ATOM 0 HA TRP A 670 34.683 8.988 -10.714 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.127 10.913 -10.606 1.00 0.00 H new ATOM 0 HB3 TRP A 670 33.397 11.088 -8.884 1.00 0.00 H new ATOM 0 HD1 TRP A 670 35.711 12.100 -8.078 1.00 0.00 H new ATOM 0 HE1 TRP A 670 37.532 13.508 -9.253 1.00 0.00 H new ATOM 0 HE3 TRP A 670 34.344 11.273 -12.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 38.271 14.166 -11.967 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 35.621 12.298 -14.786 1.00 0.00 H new ATOM 0 HH2 TRP A 670 37.580 13.743 -14.312 1.00 0.00 H new ATOM 244 N ALA A 671 35.172 9.048 -7.491 1.00 0.00 N ATOM 245 CA ALA A 671 36.234 8.859 -6.463 1.00 0.00 C ATOM 246 C ALA A 671 36.784 7.431 -6.530 1.00 0.00 C ATOM 247 O ALA A 671 37.862 7.148 -6.051 1.00 0.00 O ATOM 248 CB ALA A 671 35.534 9.095 -5.126 1.00 0.00 C ATOM 0 H ALA A 671 34.220 9.079 -7.126 1.00 0.00 H new ATOM 0 HA ALA A 671 37.077 9.535 -6.610 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.251 8.974 -4.314 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.126 10.105 -5.102 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.725 8.374 -5.007 1.00 0.00 H new ATOM 254 N TRP A 672 36.018 6.525 -7.078 1.00 0.00 N ATOM 255 CA TRP A 672 36.438 5.095 -7.138 1.00 0.00 C ATOM 256 C TRP A 672 37.776 4.912 -7.861 1.00 0.00 C ATOM 257 O TRP A 672 38.683 4.285 -7.354 1.00 0.00 O ATOM 258 CB TRP A 672 35.303 4.410 -7.907 1.00 0.00 C ATOM 259 CG TRP A 672 35.704 3.031 -8.299 1.00 0.00 C ATOM 260 CD1 TRP A 672 35.613 2.524 -9.542 1.00 0.00 C ATOM 261 CD2 TRP A 672 36.257 1.989 -7.466 1.00 0.00 C ATOM 262 NE1 TRP A 672 36.076 1.219 -9.526 1.00 0.00 N ATOM 263 CE2 TRP A 672 36.487 0.844 -8.260 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.575 1.936 -6.109 1.00 0.00 C ATOM 265 CZ2 TRP A 672 37.019 -0.325 -7.714 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.112 0.765 -5.548 1.00 0.00 C ATOM 267 CH2 TRP A 672 37.334 -0.365 -6.352 1.00 0.00 C ATOM 0 H TRP A 672 35.106 6.719 -7.492 1.00 0.00 H new ATOM 0 HA TRP A 672 36.596 4.677 -6.144 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.406 4.373 -7.289 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.054 4.990 -8.796 1.00 0.00 H new ATOM 0 HD1 TRP A 672 35.240 3.048 -10.409 1.00 0.00 H new ATOM 0 HE1 TRP A 672 36.110 0.611 -10.344 1.00 0.00 H new ATOM 0 HE3 TRP A 672 36.407 2.801 -5.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 37.186 -1.191 -8.338 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 37.355 0.734 -4.496 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.748 -1.264 -5.919 1.00 0.00 H new ATOM 278 N PHE A 673 37.898 5.423 -9.049 1.00 0.00 N ATOM 279 CA PHE A 673 39.170 5.242 -9.804 1.00 0.00 C ATOM 280 C PHE A 673 40.379 5.741 -9.000 1.00 0.00 C ATOM 281 O PHE A 673 41.403 5.089 -8.944 1.00 0.00 O ATOM 282 CB PHE A 673 38.996 6.073 -11.076 1.00 0.00 C ATOM 283 CG PHE A 673 38.403 5.210 -12.165 1.00 0.00 C ATOM 284 CD1 PHE A 673 39.102 4.090 -12.629 1.00 0.00 C ATOM 285 CD2 PHE A 673 37.154 5.531 -12.709 1.00 0.00 C ATOM 286 CE1 PHE A 673 38.553 3.290 -13.638 1.00 0.00 C ATOM 287 CE2 PHE A 673 36.604 4.732 -13.717 1.00 0.00 C ATOM 288 CZ PHE A 673 37.303 3.611 -14.182 1.00 0.00 C ATOM 0 H PHE A 673 37.176 5.958 -9.532 1.00 0.00 H new ATOM 0 HA PHE A 673 39.361 4.190 -10.015 1.00 0.00 H new ATOM 0 HB2 PHE A 673 38.347 6.926 -10.880 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.958 6.472 -11.397 1.00 0.00 H new ATOM 0 HD1 PHE A 673 40.066 3.843 -12.208 1.00 0.00 H new ATOM 0 HD2 PHE A 673 36.615 6.395 -12.351 1.00 0.00 H new ATOM 0 HE1 PHE A 673 39.093 2.426 -13.997 1.00 0.00 H new ATOM 0 HE2 PHE A 673 35.640 4.980 -14.137 1.00 0.00 H new ATOM 0 HZ PHE A 673 36.878 2.994 -14.960 1.00 0.00 H new ATOM 298 N ALA A 674 40.284 6.899 -8.400 1.00 0.00 N ATOM 299 CA ALA A 674 41.444 7.449 -7.627 1.00 0.00 C ATOM 300 C ALA A 674 41.660 6.725 -6.286 1.00 0.00 C ATOM 301 O ALA A 674 42.401 7.195 -5.444 1.00 0.00 O ATOM 302 CB ALA A 674 41.080 8.909 -7.376 1.00 0.00 C ATOM 0 H ALA A 674 39.453 7.490 -8.410 1.00 0.00 H new ATOM 0 HA ALA A 674 42.374 7.321 -8.181 1.00 0.00 H new ATOM 0 HB1 ALA A 674 41.879 9.391 -6.812 1.00 0.00 H new ATOM 0 HB2 ALA A 674 40.949 9.420 -8.330 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.152 8.960 -6.806 1.00 0.00 H new ATOM 308 N ILE A 675 41.042 5.593 -6.073 1.00 0.00 N ATOM 309 CA ILE A 675 41.246 4.863 -4.784 1.00 0.00 C ATOM 310 C ILE A 675 42.610 4.169 -4.784 1.00 0.00 C ATOM 311 O ILE A 675 42.712 2.964 -4.665 1.00 0.00 O ATOM 312 CB ILE A 675 40.136 3.836 -4.749 1.00 0.00 C ATOM 313 CG1 ILE A 675 38.780 4.553 -4.758 1.00 0.00 C ATOM 314 CG2 ILE A 675 40.267 2.963 -3.499 1.00 0.00 C ATOM 315 CD1 ILE A 675 38.346 4.909 -3.331 1.00 0.00 C ATOM 0 H ILE A 675 40.407 5.143 -6.732 1.00 0.00 H new ATOM 0 HA ILE A 675 41.224 5.527 -3.920 1.00 0.00 H new ATOM 0 HB ILE A 675 40.208 3.194 -5.627 1.00 0.00 H new ATOM 0 HG12 ILE A 675 38.846 5.459 -5.360 1.00 0.00 H new ATOM 0 HG13 ILE A 675 38.029 3.915 -5.224 1.00 0.00 H new ATOM 0 HG21 ILE A 675 39.463 2.227 -3.483 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.229 2.450 -3.513 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.203 3.589 -2.609 1.00 0.00 H new ATOM 0 HD11 ILE A 675 37.382 5.417 -3.360 1.00 0.00 H new ATOM 0 HD12 ILE A 675 38.259 3.998 -2.739 1.00 0.00 H new ATOM 0 HD13 ILE A 675 39.089 5.566 -2.878 1.00 0.00 H new ATOM 327 N THR A 676 43.652 4.925 -4.921 1.00 0.00 N ATOM 328 CA THR A 676 45.025 4.340 -4.935 1.00 0.00 C ATOM 329 C THR A 676 45.561 4.214 -3.491 1.00 0.00 C ATOM 330 O THR A 676 46.741 4.335 -3.231 1.00 0.00 O ATOM 331 CB THR A 676 45.826 5.329 -5.813 1.00 0.00 C ATOM 332 OG1 THR A 676 46.173 4.688 -7.031 1.00 0.00 O ATOM 333 CG2 THR A 676 47.102 5.805 -5.121 1.00 0.00 C ATOM 0 H THR A 676 43.618 5.939 -5.026 1.00 0.00 H new ATOM 0 HA THR A 676 45.084 3.328 -5.335 1.00 0.00 H new ATOM 0 HB THR A 676 45.198 6.201 -5.995 1.00 0.00 H new ATOM 0 HG1 THR A 676 46.680 5.309 -7.595 1.00 0.00 H new ATOM 0 HG21 THR A 676 47.633 6.498 -5.774 1.00 0.00 H new ATOM 0 HG22 THR A 676 46.844 6.309 -4.190 1.00 0.00 H new ATOM 0 HG23 THR A 676 47.740 4.948 -4.905 1.00 0.00 H new ATOM 341 N ASN A 677 44.696 3.946 -2.547 1.00 0.00 N ATOM 342 CA ASN A 677 45.151 3.800 -1.134 1.00 0.00 C ATOM 343 C ASN A 677 45.546 2.347 -0.838 1.00 0.00 C ATOM 344 O ASN A 677 46.175 2.057 0.161 1.00 0.00 O ATOM 345 CB ASN A 677 43.950 4.218 -0.281 1.00 0.00 C ATOM 346 CG ASN A 677 42.762 3.293 -0.564 1.00 0.00 C ATOM 347 OD1 ASN A 677 42.761 2.563 -1.535 1.00 0.00 O ATOM 348 ND2 ASN A 677 41.744 3.294 0.252 1.00 0.00 N ATOM 0 H ASN A 677 43.694 3.822 -2.695 1.00 0.00 H new ATOM 0 HA ASN A 677 46.031 4.409 -0.925 1.00 0.00 H new ATOM 0 HB2 ASN A 677 44.211 4.175 0.776 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.679 5.251 -0.501 1.00 0.00 H new ATOM 0 HD21 ASN A 677 40.948 2.682 0.075 1.00 0.00 H new ATOM 0 HD22 ASN A 677 41.745 3.907 1.067 1.00 0.00 H new ATOM 355 N TRP A 678 45.183 1.435 -1.698 1.00 0.00 N ATOM 356 CA TRP A 678 45.536 0.000 -1.466 1.00 0.00 C ATOM 357 C TRP A 678 46.922 -0.324 -2.039 1.00 0.00 C ATOM 358 O TRP A 678 47.445 -1.407 -1.865 1.00 0.00 O ATOM 359 CB TRP A 678 44.458 -0.811 -2.197 1.00 0.00 C ATOM 360 CG TRP A 678 44.383 -0.407 -3.638 1.00 0.00 C ATOM 361 CD1 TRP A 678 43.433 0.391 -4.175 1.00 0.00 C ATOM 362 CD2 TRP A 678 45.269 -0.778 -4.728 1.00 0.00 C ATOM 363 NE1 TRP A 678 43.684 0.535 -5.529 1.00 0.00 N ATOM 364 CE2 TRP A 678 44.807 -0.170 -5.917 1.00 0.00 C ATOM 365 CE3 TRP A 678 46.418 -1.577 -4.795 1.00 0.00 C ATOM 366 CZ2 TRP A 678 45.464 -0.350 -7.134 1.00 0.00 C ATOM 367 CZ3 TRP A 678 47.086 -1.763 -6.018 1.00 0.00 C ATOM 368 CH2 TRP A 678 46.609 -1.151 -7.186 1.00 0.00 C ATOM 0 H TRP A 678 44.657 1.619 -2.552 1.00 0.00 H new ATOM 0 HA TRP A 678 45.573 -0.233 -0.402 1.00 0.00 H new ATOM 0 HB2 TRP A 678 44.683 -1.875 -2.123 1.00 0.00 H new ATOM 0 HB3 TRP A 678 43.491 -0.655 -1.719 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.613 0.842 -3.636 1.00 0.00 H new ATOM 0 HE1 TRP A 678 43.111 1.093 -6.162 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.793 -2.053 -3.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 45.091 0.126 -8.029 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 47.971 -2.380 -6.058 1.00 0.00 H new ATOM 0 HH2 TRP A 678 47.125 -1.298 -8.123 1.00 0.00 H new ATOM 379 N LEU A 679 47.503 0.616 -2.736 1.00 0.00 N ATOM 380 CA LEU A 679 48.842 0.394 -3.352 1.00 0.00 C ATOM 381 C LEU A 679 49.954 0.289 -2.302 1.00 0.00 C ATOM 382 O LEU A 679 50.931 -0.406 -2.502 1.00 0.00 O ATOM 383 CB LEU A 679 49.054 1.598 -4.248 1.00 0.00 C ATOM 384 CG LEU A 679 48.328 1.359 -5.569 1.00 0.00 C ATOM 385 CD1 LEU A 679 47.503 2.589 -5.929 1.00 0.00 C ATOM 386 CD2 LEU A 679 49.348 1.081 -6.675 1.00 0.00 C ATOM 0 H LEU A 679 47.102 1.538 -2.906 1.00 0.00 H new ATOM 0 HA LEU A 679 48.878 -0.549 -3.898 1.00 0.00 H new ATOM 0 HB2 LEU A 679 48.675 2.499 -3.766 1.00 0.00 H new ATOM 0 HB3 LEU A 679 50.118 1.755 -4.425 1.00 0.00 H new ATOM 0 HG LEU A 679 47.667 0.499 -5.466 1.00 0.00 H new ATOM 0 HD11 LEU A 679 46.985 2.416 -6.873 1.00 0.00 H new ATOM 0 HD12 LEU A 679 46.772 2.779 -5.143 1.00 0.00 H new ATOM 0 HD13 LEU A 679 48.161 3.452 -6.029 1.00 0.00 H new ATOM 0 HD21 LEU A 679 48.826 0.911 -7.617 1.00 0.00 H new ATOM 0 HD22 LEU A 679 50.014 1.937 -6.779 1.00 0.00 H new ATOM 0 HD23 LEU A 679 49.931 0.197 -6.418 1.00 0.00 H new ATOM 398 N TRP A 680 49.828 0.968 -1.187 1.00 0.00 N ATOM 399 CA TRP A 680 50.911 0.876 -0.154 1.00 0.00 C ATOM 400 C TRP A 680 51.035 -0.557 0.346 1.00 0.00 C ATOM 401 O TRP A 680 52.068 -0.952 0.854 1.00 0.00 O ATOM 402 CB TRP A 680 50.524 1.774 1.025 1.00 0.00 C ATOM 403 CG TRP A 680 49.874 3.035 0.579 1.00 0.00 C ATOM 404 CD1 TRP A 680 50.338 3.862 -0.377 1.00 0.00 C ATOM 405 CD2 TRP A 680 48.650 3.627 1.080 1.00 0.00 C ATOM 406 NE1 TRP A 680 49.472 4.937 -0.495 1.00 0.00 N ATOM 407 CE2 TRP A 680 48.412 4.834 0.386 1.00 0.00 C ATOM 408 CE3 TRP A 680 47.732 3.228 2.066 1.00 0.00 C ATOM 409 CZ2 TRP A 680 47.297 5.626 0.663 1.00 0.00 C ATOM 410 CZ3 TRP A 680 46.607 4.020 2.348 1.00 0.00 C ATOM 411 CH2 TRP A 680 46.391 5.218 1.649 1.00 0.00 C ATOM 0 H TRP A 680 49.040 1.570 -0.949 1.00 0.00 H new ATOM 0 HA TRP A 680 51.861 1.188 -0.589 1.00 0.00 H new ATOM 0 HB2 TRP A 680 49.847 1.232 1.686 1.00 0.00 H new ATOM 0 HB3 TRP A 680 51.415 2.012 1.606 1.00 0.00 H new ATOM 0 HD1 TRP A 680 51.237 3.712 -0.956 1.00 0.00 H new ATOM 0 HE1 TRP A 680 49.601 5.708 -1.150 1.00 0.00 H new ATOM 0 HE3 TRP A 680 47.892 2.308 2.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 47.134 6.546 0.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 45.905 3.706 3.106 1.00 0.00 H new ATOM 0 HH2 TRP A 680 45.526 5.825 1.872 1.00 0.00 H new ATOM 422 N TYR A 681 50.003 -1.349 0.213 1.00 0.00 N ATOM 423 CA TYR A 681 50.101 -2.753 0.695 1.00 0.00 C ATOM 424 C TYR A 681 51.282 -3.433 -0.007 1.00 0.00 C ATOM 425 O TYR A 681 51.861 -4.374 0.501 1.00 0.00 O ATOM 426 CB TYR A 681 48.776 -3.413 0.308 1.00 0.00 C ATOM 427 CG TYR A 681 48.774 -4.851 0.767 1.00 0.00 C ATOM 428 CD1 TYR A 681 49.465 -5.821 0.032 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.081 -5.215 1.927 1.00 0.00 C ATOM 430 CE1 TYR A 681 49.463 -7.156 0.456 1.00 0.00 C ATOM 431 CE2 TYR A 681 48.078 -6.549 2.353 1.00 0.00 C ATOM 432 CZ TYR A 681 48.770 -7.519 1.617 1.00 0.00 C ATOM 433 OH TYR A 681 48.768 -8.833 2.037 1.00 0.00 O ATOM 0 H TYR A 681 49.109 -1.087 -0.203 1.00 0.00 H new ATOM 0 HA TYR A 681 50.269 -2.824 1.770 1.00 0.00 H new ATOM 0 HB2 TYR A 681 47.944 -2.875 0.762 1.00 0.00 H new ATOM 0 HB3 TYR A 681 48.636 -3.365 -0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 681 50.000 -5.540 -0.863 1.00 0.00 H new ATOM 0 HD2 TYR A 681 47.548 -4.466 2.494 1.00 0.00 H new ATOM 0 HE1 TYR A 681 49.995 -7.904 -0.112 1.00 0.00 H new ATOM 0 HE2 TYR A 681 47.543 -6.829 3.248 1.00 0.00 H new ATOM 0 HH TYR A 681 48.241 -8.913 2.859 1.00 0.00 H new ATOM 443 N ILE A 682 51.647 -2.951 -1.167 1.00 0.00 N ATOM 444 CA ILE A 682 52.795 -3.553 -1.897 1.00 0.00 C ATOM 445 C ILE A 682 54.022 -2.655 -1.752 1.00 0.00 C ATOM 446 O ILE A 682 54.234 -1.741 -2.526 1.00 0.00 O ATOM 447 CB ILE A 682 52.381 -3.634 -3.364 1.00 0.00 C ATOM 448 CG1 ILE A 682 50.850 -3.718 -3.494 1.00 0.00 C ATOM 449 CG2 ILE A 682 53.015 -4.877 -3.981 1.00 0.00 C ATOM 450 CD1 ILE A 682 50.463 -3.942 -4.959 1.00 0.00 C ATOM 0 H ILE A 682 51.197 -2.166 -1.638 1.00 0.00 H new ATOM 0 HA ILE A 682 53.046 -4.538 -1.503 1.00 0.00 H new ATOM 0 HB ILE A 682 52.720 -2.737 -3.883 1.00 0.00 H new ATOM 0 HG12 ILE A 682 50.468 -4.533 -2.879 1.00 0.00 H new ATOM 0 HG13 ILE A 682 50.394 -2.799 -3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 682 52.728 -4.949 -5.030 1.00 0.00 H new ATOM 0 HG22 ILE A 682 54.100 -4.808 -3.905 1.00 0.00 H new ATOM 0 HG23 ILE A 682 52.670 -5.764 -3.449 1.00 0.00 H new ATOM 0 HD11 ILE A 682 49.378 -4.001 -5.044 1.00 0.00 H new ATOM 0 HD12 ILE A 682 50.830 -3.112 -5.563 1.00 0.00 H new ATOM 0 HD13 ILE A 682 50.905 -4.873 -5.314 1.00 0.00 H new ATOM 462 N LYS A 683 54.826 -2.910 -0.768 1.00 0.00 N ATOM 463 CA LYS A 683 56.048 -2.079 -0.555 1.00 0.00 C ATOM 464 C LYS A 683 57.101 -2.400 -1.621 1.00 0.00 C ATOM 465 O LYS A 683 56.817 -3.222 -2.477 1.00 0.00 O ATOM 466 CB LYS A 683 56.557 -2.459 0.839 1.00 0.00 C ATOM 467 CG LYS A 683 56.835 -3.964 0.900 1.00 0.00 C ATOM 468 CD LYS A 683 58.008 -4.228 1.846 1.00 0.00 C ATOM 469 CE LYS A 683 58.825 -5.415 1.330 1.00 0.00 C ATOM 470 NZ LYS A 683 59.958 -5.547 2.288 1.00 0.00 N ATOM 471 OXT LYS A 683 58.171 -1.819 -1.563 1.00 0.00 O ATOM 0 H LYS A 683 54.694 -3.663 -0.093 1.00 0.00 H new ATOM 0 HA LYS A 683 55.837 -1.012 -0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 683 57.466 -1.903 1.068 1.00 0.00 H new ATOM 0 HB3 LYS A 683 55.818 -2.186 1.592 1.00 0.00 H new ATOM 0 HG2 LYS A 683 55.948 -4.495 1.246 1.00 0.00 H new ATOM 0 HG3 LYS A 683 57.065 -4.343 -0.096 1.00 0.00 H new ATOM 0 HD2 LYS A 683 58.639 -3.342 1.916 1.00 0.00 H new ATOM 0 HD3 LYS A 683 57.639 -4.436 2.850 1.00 0.00 H new ATOM 0 HE2 LYS A 683 58.225 -6.324 1.300 1.00 0.00 H new ATOM 0 HE3 LYS A 683 59.184 -5.237 0.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 60.565 -6.341 2.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 60.515 -4.669 2.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 59.586 -5.723 3.243 1.00 0.00 H new TER 485 LYS A 683