USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 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= 0 X(o=0,f=0) USER MOD Single : A 665 LYS NZ :NH3+ 180:sc= -0.0173 (180deg=-0.0173) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD Single : A 676 THR OG1 : rot 180:sc= -0.312 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=-0.034) 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 17.576 1.256 -6.086 1.00 0.00 N ATOM 2 CA GLU A 657 17.109 1.472 -4.685 1.00 0.00 C ATOM 3 C GLU A 657 16.650 2.921 -4.499 1.00 0.00 C ATOM 4 O GLU A 657 15.538 3.181 -4.083 1.00 0.00 O ATOM 5 CB GLU A 657 18.330 1.179 -3.812 1.00 0.00 C ATOM 6 CG GLU A 657 18.269 -0.267 -3.317 1.00 0.00 C ATOM 7 CD GLU A 657 17.547 -0.317 -1.971 1.00 0.00 C ATOM 8 OE1 GLU A 657 17.873 0.490 -1.115 1.00 0.00 O ATOM 9 OE2 GLU A 657 16.679 -1.161 -1.817 1.00 0.00 O ATOM 0 HA GLU A 657 16.262 0.836 -4.428 1.00 0.00 H new ATOM 0 HB2 GLU A 657 19.245 1.341 -4.382 1.00 0.00 H new ATOM 0 HB3 GLU A 657 18.357 1.864 -2.964 1.00 0.00 H new ATOM 0 HG2 GLU A 657 17.748 -0.889 -4.044 1.00 0.00 H new ATOM 0 HG3 GLU A 657 19.277 -0.670 -3.216 1.00 0.00 H new ATOM 18 N GLN A 658 17.501 3.866 -4.802 1.00 0.00 N ATOM 19 CA GLN A 658 17.116 5.298 -4.643 1.00 0.00 C ATOM 20 C GLN A 658 17.455 6.081 -5.914 1.00 0.00 C ATOM 21 O GLN A 658 17.731 5.510 -6.951 1.00 0.00 O ATOM 22 CB GLN A 658 17.948 5.802 -3.463 1.00 0.00 C ATOM 23 CG GLN A 658 17.501 5.092 -2.184 1.00 0.00 C ATOM 24 CD GLN A 658 18.535 5.326 -1.081 1.00 0.00 C ATOM 25 OE1 GLN A 658 19.255 4.422 -0.706 1.00 0.00 O ATOM 26 NE2 GLN A 658 18.640 6.509 -0.541 1.00 0.00 N ATOM 0 H GLN A 658 18.446 3.707 -5.153 1.00 0.00 H new ATOM 0 HA GLN A 658 16.047 5.422 -4.470 1.00 0.00 H new ATOM 0 HB2 GLN A 658 19.006 5.615 -3.644 1.00 0.00 H new ATOM 0 HB3 GLN A 658 17.829 6.880 -3.354 1.00 0.00 H new ATOM 0 HG2 GLN A 658 16.527 5.467 -1.869 1.00 0.00 H new ATOM 0 HG3 GLN A 658 17.387 4.024 -2.369 1.00 0.00 H new ATOM 0 HE21 GLN A 658 18.036 7.268 -0.855 1.00 0.00 H new ATOM 0 HE22 GLN A 658 19.326 6.674 0.195 1.00 0.00 H new ATOM 35 N GLU A 659 17.439 7.385 -5.841 1.00 0.00 N ATOM 36 CA GLU A 659 17.760 8.208 -7.044 1.00 0.00 C ATOM 37 C GLU A 659 19.224 8.009 -7.439 1.00 0.00 C ATOM 38 O GLU A 659 20.107 8.690 -6.955 1.00 0.00 O ATOM 39 CB GLU A 659 17.518 9.655 -6.622 1.00 0.00 C ATOM 40 CG GLU A 659 16.079 9.816 -6.126 1.00 0.00 C ATOM 41 CD GLU A 659 15.565 11.210 -6.491 1.00 0.00 C ATOM 42 OE1 GLU A 659 15.923 12.150 -5.801 1.00 0.00 O ATOM 43 OE2 GLU A 659 14.823 11.313 -7.453 1.00 0.00 O ATOM 0 H GLU A 659 17.217 7.917 -4.999 1.00 0.00 H new ATOM 0 HA GLU A 659 17.151 7.930 -7.904 1.00 0.00 H new ATOM 0 HB2 GLU A 659 18.217 9.936 -5.835 1.00 0.00 H new ATOM 0 HB3 GLU A 659 17.700 10.324 -7.463 1.00 0.00 H new ATOM 0 HG2 GLU A 659 15.442 9.053 -6.573 1.00 0.00 H new ATOM 0 HG3 GLU A 659 16.037 9.673 -5.046 1.00 0.00 H new ATOM 50 N LEU A 660 19.483 7.082 -8.315 1.00 0.00 N ATOM 51 CA LEU A 660 20.887 6.828 -8.750 1.00 0.00 C ATOM 52 C LEU A 660 21.218 7.644 -10.002 1.00 0.00 C ATOM 53 O LEU A 660 22.195 7.392 -10.680 1.00 0.00 O ATOM 54 CB LEU A 660 20.949 5.330 -9.051 1.00 0.00 C ATOM 55 CG LEU A 660 21.283 4.565 -7.770 1.00 0.00 C ATOM 56 CD1 LEU A 660 20.570 3.212 -7.782 1.00 0.00 C ATOM 57 CD2 LEU A 660 22.796 4.343 -7.690 1.00 0.00 C ATOM 0 H LEU A 660 18.781 6.485 -8.752 1.00 0.00 H new ATOM 0 HA LEU A 660 21.609 7.119 -7.987 1.00 0.00 H new ATOM 0 HB2 LEU A 660 19.995 4.989 -9.452 1.00 0.00 H new ATOM 0 HB3 LEU A 660 21.704 5.132 -9.812 1.00 0.00 H new ATOM 0 HG LEU A 660 20.953 5.141 -6.906 1.00 0.00 H new ATOM 0 HD11 LEU A 660 20.808 2.667 -6.869 1.00 0.00 H new ATOM 0 HD12 LEU A 660 19.493 3.369 -7.840 1.00 0.00 H new ATOM 0 HD13 LEU A 660 20.900 2.635 -8.646 1.00 0.00 H new ATOM 0 HD21 LEU A 660 23.036 3.798 -6.777 1.00 0.00 H new ATOM 0 HD22 LEU A 660 23.125 3.766 -8.554 1.00 0.00 H new ATOM 0 HD23 LEU A 660 23.305 5.307 -7.681 1.00 0.00 H new ATOM 69 N LEU A 661 20.412 8.621 -10.311 1.00 0.00 N ATOM 70 CA LEU A 661 20.673 9.461 -11.517 1.00 0.00 C ATOM 71 C LEU A 661 21.347 10.768 -11.112 1.00 0.00 C ATOM 72 O LEU A 661 21.836 11.517 -11.935 1.00 0.00 O ATOM 73 CB LEU A 661 19.298 9.740 -12.128 1.00 0.00 C ATOM 74 CG LEU A 661 18.393 8.510 -11.997 1.00 0.00 C ATOM 75 CD1 LEU A 661 17.053 8.796 -12.669 1.00 0.00 C ATOM 76 CD2 LEU A 661 19.061 7.309 -12.673 1.00 0.00 C ATOM 0 H LEU A 661 19.580 8.876 -9.779 1.00 0.00 H new ATOM 0 HA LEU A 661 21.335 8.961 -12.224 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.838 10.592 -11.628 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.408 10.008 -13.179 1.00 0.00 H new ATOM 0 HG LEU A 661 18.231 8.286 -10.943 1.00 0.00 H new ATOM 0 HD11 LEU A 661 16.407 7.923 -12.578 1.00 0.00 H new ATOM 0 HD12 LEU A 661 16.579 9.651 -12.186 1.00 0.00 H new ATOM 0 HD13 LEU A 661 17.215 9.019 -13.724 1.00 0.00 H new ATOM 0 HD21 LEU A 661 18.417 6.434 -12.580 1.00 0.00 H new ATOM 0 HD22 LEU A 661 19.223 7.529 -13.728 1.00 0.00 H new ATOM 0 HD23 LEU A 661 20.019 7.107 -12.193 1.00 0.00 H new ATOM 88 N GLU A 662 21.368 11.032 -9.847 1.00 0.00 N ATOM 89 CA GLU A 662 22.004 12.285 -9.343 1.00 0.00 C ATOM 90 C GLU A 662 23.526 12.129 -9.307 1.00 0.00 C ATOM 91 O GLU A 662 24.044 11.036 -9.183 1.00 0.00 O ATOM 92 CB GLU A 662 21.449 12.472 -7.930 1.00 0.00 C ATOM 93 CG GLU A 662 20.058 13.105 -8.006 1.00 0.00 C ATOM 94 CD GLU A 662 19.765 13.849 -6.703 1.00 0.00 C ATOM 95 OE1 GLU A 662 20.343 14.904 -6.502 1.00 0.00 O ATOM 96 OE2 GLU A 662 18.966 13.351 -5.926 1.00 0.00 O ATOM 0 H GLU A 662 20.969 10.432 -9.125 1.00 0.00 H new ATOM 0 HA GLU A 662 21.789 13.142 -9.981 1.00 0.00 H new ATOM 0 HB2 GLU A 662 21.395 11.511 -7.419 1.00 0.00 H new ATOM 0 HB3 GLU A 662 22.117 13.106 -7.347 1.00 0.00 H new ATOM 0 HG2 GLU A 662 20.005 13.793 -8.850 1.00 0.00 H new ATOM 0 HG3 GLU A 662 19.305 12.335 -8.175 1.00 0.00 H new ATOM 103 N LEU A 663 24.245 13.214 -9.413 1.00 0.00 N ATOM 104 CA LEU A 663 25.735 13.132 -9.385 1.00 0.00 C ATOM 105 C LEU A 663 26.225 12.664 -8.011 1.00 0.00 C ATOM 106 O LEU A 663 27.365 12.277 -7.850 1.00 0.00 O ATOM 107 CB LEU A 663 26.215 14.553 -9.671 1.00 0.00 C ATOM 108 CG LEU A 663 26.134 14.822 -11.175 1.00 0.00 C ATOM 109 CD1 LEU A 663 25.670 16.258 -11.412 1.00 0.00 C ATOM 110 CD2 LEU A 663 27.516 14.622 -11.804 1.00 0.00 C ATOM 0 H LEU A 663 23.865 14.155 -9.518 1.00 0.00 H new ATOM 0 HA LEU A 663 26.118 12.416 -10.112 1.00 0.00 H new ATOM 0 HB2 LEU A 663 25.602 15.272 -9.128 1.00 0.00 H new ATOM 0 HB3 LEU A 663 27.240 14.680 -9.322 1.00 0.00 H new ATOM 0 HG LEU A 663 25.424 14.131 -11.630 1.00 0.00 H new ATOM 0 HD11 LEU A 663 25.612 16.450 -12.483 1.00 0.00 H new ATOM 0 HD12 LEU A 663 24.687 16.401 -10.964 1.00 0.00 H new ATOM 0 HD13 LEU A 663 26.380 16.949 -10.958 1.00 0.00 H new ATOM 0 HD21 LEU A 663 27.459 14.813 -12.876 1.00 0.00 H new ATOM 0 HD22 LEU A 663 28.226 15.313 -11.349 1.00 0.00 H new ATOM 0 HD23 LEU A 663 27.848 13.597 -11.636 1.00 0.00 H new ATOM 122 N ASP A 664 25.374 12.697 -7.020 1.00 0.00 N ATOM 123 CA ASP A 664 25.793 12.253 -5.658 1.00 0.00 C ATOM 124 C ASP A 664 26.111 10.754 -5.664 1.00 0.00 C ATOM 125 O ASP A 664 27.211 10.343 -5.348 1.00 0.00 O ATOM 126 CB ASP A 664 24.593 12.542 -4.756 1.00 0.00 C ATOM 127 CG ASP A 664 24.385 14.053 -4.650 1.00 0.00 C ATOM 128 OD1 ASP A 664 23.730 14.604 -5.519 1.00 0.00 O ATOM 129 OD2 ASP A 664 24.886 14.634 -3.701 1.00 0.00 O ATOM 0 H ASP A 664 24.407 13.012 -7.095 1.00 0.00 H new ATOM 0 HA ASP A 664 26.691 12.768 -5.316 1.00 0.00 H new ATOM 0 HB2 ASP A 664 23.698 12.069 -5.161 1.00 0.00 H new ATOM 0 HB3 ASP A 664 24.758 12.117 -3.766 1.00 0.00 H new ATOM 134 N LYS A 665 25.157 9.937 -6.023 1.00 0.00 N ATOM 135 CA LYS A 665 25.403 8.465 -6.051 1.00 0.00 C ATOM 136 C LYS A 665 26.524 8.137 -7.041 1.00 0.00 C ATOM 137 O LYS A 665 27.283 7.208 -6.849 1.00 0.00 O ATOM 138 CB LYS A 665 24.082 7.847 -6.511 1.00 0.00 C ATOM 139 CG LYS A 665 23.025 8.027 -5.419 1.00 0.00 C ATOM 140 CD LYS A 665 22.106 6.803 -5.389 1.00 0.00 C ATOM 141 CE LYS A 665 21.676 6.523 -3.946 1.00 0.00 C ATOM 142 NZ LYS A 665 21.611 5.038 -3.848 1.00 0.00 N ATOM 0 H LYS A 665 24.218 10.225 -6.298 1.00 0.00 H new ATOM 0 HA LYS A 665 25.713 8.080 -5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 665 23.749 8.320 -7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 665 24.220 6.788 -6.727 1.00 0.00 H new ATOM 0 HG2 LYS A 665 23.507 8.157 -4.450 1.00 0.00 H new ATOM 0 HG3 LYS A 665 22.442 8.928 -5.608 1.00 0.00 H new ATOM 0 HD2 LYS A 665 21.230 6.977 -6.014 1.00 0.00 H new ATOM 0 HD3 LYS A 665 22.623 5.936 -5.800 1.00 0.00 H new ATOM 0 HE2 LYS A 665 22.391 6.935 -3.234 1.00 0.00 H new ATOM 0 HE3 LYS A 665 20.709 6.976 -3.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 21.322 4.766 -2.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 20.918 4.675 -4.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 22.547 4.635 -4.056 1.00 0.00 H new ATOM 156 N TRP A 666 26.631 8.896 -8.099 1.00 0.00 N ATOM 157 CA TRP A 666 27.701 8.638 -9.108 1.00 0.00 C ATOM 158 C TRP A 666 29.008 9.321 -8.695 1.00 0.00 C ATOM 159 O TRP A 666 30.064 9.022 -9.219 1.00 0.00 O ATOM 160 CB TRP A 666 27.171 9.259 -10.401 1.00 0.00 C ATOM 161 CG TRP A 666 26.508 8.207 -11.227 1.00 0.00 C ATOM 162 CD1 TRP A 666 25.188 8.164 -11.525 1.00 0.00 C ATOM 163 CD2 TRP A 666 27.111 7.050 -11.865 1.00 0.00 C ATOM 164 NE1 TRP A 666 24.946 7.049 -12.307 1.00 0.00 N ATOM 165 CE2 TRP A 666 26.102 6.329 -12.543 1.00 0.00 C ATOM 166 CE3 TRP A 666 28.425 6.564 -11.916 1.00 0.00 C ATOM 167 CZ2 TRP A 666 26.389 5.161 -13.250 1.00 0.00 C ATOM 168 CZ3 TRP A 666 28.721 5.389 -12.627 1.00 0.00 C ATOM 169 CH2 TRP A 666 27.704 4.689 -13.293 1.00 0.00 C ATOM 0 H TRP A 666 26.022 9.686 -8.309 1.00 0.00 H new ATOM 0 HA TRP A 666 27.919 7.575 -9.212 1.00 0.00 H new ATOM 0 HB2 TRP A 666 26.463 10.055 -10.170 1.00 0.00 H new ATOM 0 HB3 TRP A 666 27.989 9.713 -10.960 1.00 0.00 H new ATOM 0 HD1 TRP A 666 24.447 8.881 -11.205 1.00 0.00 H new ATOM 0 HE1 TRP A 666 24.027 6.790 -12.666 1.00 0.00 H new ATOM 0 HE3 TRP A 666 29.214 7.096 -11.406 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 25.602 4.626 -13.760 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 29.736 5.023 -12.661 1.00 0.00 H new ATOM 0 HH2 TRP A 666 27.937 3.786 -13.838 1.00 0.00 H new ATOM 180 N ALA A 667 28.944 10.257 -7.787 1.00 0.00 N ATOM 181 CA ALA A 667 30.188 10.975 -7.382 1.00 0.00 C ATOM 182 C ALA A 667 31.157 10.045 -6.650 1.00 0.00 C ATOM 183 O ALA A 667 32.360 10.154 -6.797 1.00 0.00 O ATOM 184 CB ALA A 667 29.723 12.104 -6.467 1.00 0.00 C ATOM 0 H ALA A 667 28.092 10.554 -7.311 1.00 0.00 H new ATOM 0 HA ALA A 667 30.731 11.350 -8.249 1.00 0.00 H new ATOM 0 HB1 ALA A 667 30.586 12.677 -6.129 1.00 0.00 H new ATOM 0 HB2 ALA A 667 29.044 12.759 -7.013 1.00 0.00 H new ATOM 0 HB3 ALA A 667 29.206 11.684 -5.604 1.00 0.00 H new ATOM 190 N SER A 668 30.652 9.138 -5.858 1.00 0.00 N ATOM 191 CA SER A 668 31.561 8.216 -5.117 1.00 0.00 C ATOM 192 C SER A 668 32.309 7.304 -6.091 1.00 0.00 C ATOM 193 O SER A 668 33.290 6.681 -5.736 1.00 0.00 O ATOM 194 CB SER A 668 30.668 7.413 -4.188 1.00 0.00 C ATOM 195 OG SER A 668 31.035 7.675 -2.839 1.00 0.00 O ATOM 0 H SER A 668 29.656 8.996 -5.692 1.00 0.00 H new ATOM 0 HA SER A 668 32.322 8.760 -4.557 1.00 0.00 H new ATOM 0 HB2 SER A 668 29.623 7.678 -4.351 1.00 0.00 H new ATOM 0 HB3 SER A 668 30.764 6.349 -4.403 1.00 0.00 H new ATOM 0 HG SER A 668 30.459 7.159 -2.237 1.00 0.00 H new ATOM 201 N LEU A 669 31.869 7.229 -7.320 1.00 0.00 N ATOM 202 CA LEU A 669 32.566 6.373 -8.311 1.00 0.00 C ATOM 203 C LEU A 669 33.763 7.122 -8.894 1.00 0.00 C ATOM 204 O LEU A 669 34.847 6.587 -9.016 1.00 0.00 O ATOM 205 CB LEU A 669 31.517 6.104 -9.379 1.00 0.00 C ATOM 206 CG LEU A 669 30.628 4.951 -8.917 1.00 0.00 C ATOM 207 CD1 LEU A 669 29.273 5.500 -8.478 1.00 0.00 C ATOM 208 CD2 LEU A 669 30.434 3.959 -10.064 1.00 0.00 C ATOM 0 H LEU A 669 31.054 7.728 -7.676 1.00 0.00 H new ATOM 0 HA LEU A 669 32.955 5.451 -7.880 1.00 0.00 H new ATOM 0 HB2 LEU A 669 30.917 6.997 -9.552 1.00 0.00 H new ATOM 0 HB3 LEU A 669 31.997 5.855 -10.325 1.00 0.00 H new ATOM 0 HG LEU A 669 31.102 4.441 -8.079 1.00 0.00 H new ATOM 0 HD11 LEU A 669 28.637 4.678 -8.148 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.414 6.202 -7.657 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.799 6.012 -9.316 1.00 0.00 H new ATOM 0 HD21 LEU A 669 29.799 3.138 -9.731 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.961 4.464 -10.906 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.403 3.567 -10.373 1.00 0.00 H new ATOM 220 N TRP A 670 33.581 8.379 -9.228 1.00 0.00 N ATOM 221 CA TRP A 670 34.716 9.182 -9.762 1.00 0.00 C ATOM 222 C TRP A 670 35.825 9.180 -8.715 1.00 0.00 C ATOM 223 O TRP A 670 36.998 9.146 -9.034 1.00 0.00 O ATOM 224 CB TRP A 670 34.159 10.592 -9.970 1.00 0.00 C ATOM 225 CG TRP A 670 34.882 11.253 -11.099 1.00 0.00 C ATOM 226 CD1 TRP A 670 34.355 11.501 -12.320 1.00 0.00 C ATOM 227 CD2 TRP A 670 36.249 11.756 -11.132 1.00 0.00 C ATOM 228 NE1 TRP A 670 35.312 12.123 -13.101 1.00 0.00 N ATOM 229 CE2 TRP A 670 36.495 12.303 -12.414 1.00 0.00 C ATOM 230 CE3 TRP A 670 37.289 11.791 -10.185 1.00 0.00 C ATOM 231 CZ2 TRP A 670 37.730 12.863 -12.744 1.00 0.00 C ATOM 232 CZ3 TRP A 670 38.532 12.354 -10.515 1.00 0.00 C ATOM 233 CH2 TRP A 670 38.751 12.890 -11.792 1.00 0.00 C ATOM 0 H TRP A 670 32.695 8.878 -9.152 1.00 0.00 H new ATOM 0 HA TRP A 670 35.125 8.791 -10.694 1.00 0.00 H new ATOM 0 HB2 TRP A 670 33.092 10.544 -10.186 1.00 0.00 H new ATOM 0 HB3 TRP A 670 34.274 11.178 -9.058 1.00 0.00 H new ATOM 0 HD1 TRP A 670 33.351 11.254 -12.633 1.00 0.00 H new ATOM 0 HE1 TRP A 670 35.162 12.413 -14.067 1.00 0.00 H new ATOM 0 HE3 TRP A 670 37.130 11.382 -9.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 37.895 13.273 -13.729 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 39.324 12.374 -9.781 1.00 0.00 H new ATOM 0 HH2 TRP A 670 39.709 13.323 -12.039 1.00 0.00 H new ATOM 244 N ALA A 671 35.456 9.190 -7.458 1.00 0.00 N ATOM 245 CA ALA A 671 36.477 9.160 -6.378 1.00 0.00 C ATOM 246 C ALA A 671 37.096 7.765 -6.332 1.00 0.00 C ATOM 247 O ALA A 671 38.222 7.581 -5.921 1.00 0.00 O ATOM 248 CB ALA A 671 35.711 9.456 -5.087 1.00 0.00 C ATOM 0 H ALA A 671 34.488 9.218 -7.137 1.00 0.00 H new ATOM 0 HA ALA A 671 37.281 9.880 -6.530 1.00 0.00 H new ATOM 0 HB1 ALA A 671 36.402 9.450 -4.244 1.00 0.00 H new ATOM 0 HB2 ALA A 671 35.238 10.435 -5.161 1.00 0.00 H new ATOM 0 HB3 ALA A 671 34.947 8.694 -4.935 1.00 0.00 H new ATOM 254 N TRP A 672 36.328 6.780 -6.727 1.00 0.00 N ATOM 255 CA TRP A 672 36.801 5.365 -6.691 1.00 0.00 C ATOM 256 C TRP A 672 38.035 5.171 -7.578 1.00 0.00 C ATOM 257 O TRP A 672 39.046 4.682 -7.133 1.00 0.00 O ATOM 258 CB TRP A 672 35.605 4.551 -7.204 1.00 0.00 C ATOM 259 CG TRP A 672 35.179 3.578 -6.157 1.00 0.00 C ATOM 260 CD1 TRP A 672 34.083 3.687 -5.369 1.00 0.00 C ATOM 261 CD2 TRP A 672 35.836 2.353 -5.774 1.00 0.00 C ATOM 262 NE1 TRP A 672 34.037 2.591 -4.522 1.00 0.00 N ATOM 263 CE2 TRP A 672 35.102 1.738 -4.737 1.00 0.00 C ATOM 264 CE3 TRP A 672 36.993 1.730 -6.236 1.00 0.00 C ATOM 265 CZ2 TRP A 672 35.516 0.532 -4.171 1.00 0.00 C ATOM 266 CZ3 TRP A 672 37.419 0.517 -5.675 1.00 0.00 C ATOM 267 CH2 TRP A 672 36.682 -0.083 -4.641 1.00 0.00 C ATOM 0 H TRP A 672 35.378 6.901 -7.078 1.00 0.00 H new ATOM 0 HA TRP A 672 37.110 5.055 -5.693 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.779 5.217 -7.454 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.876 4.022 -8.118 1.00 0.00 H new ATOM 0 HD1 TRP A 672 33.365 4.493 -5.396 1.00 0.00 H new ATOM 0 HE1 TRP A 672 33.308 2.434 -3.827 1.00 0.00 H new ATOM 0 HE3 TRP A 672 37.566 2.184 -7.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.942 0.077 -3.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 38.318 0.042 -6.040 1.00 0.00 H new ATOM 0 HH2 TRP A 672 37.014 -1.016 -4.210 1.00 0.00 H new ATOM 278 N PHE A 673 37.968 5.526 -8.829 1.00 0.00 N ATOM 279 CA PHE A 673 39.158 5.321 -9.714 1.00 0.00 C ATOM 280 C PHE A 673 40.449 5.759 -9.000 1.00 0.00 C ATOM 281 O PHE A 673 41.445 5.063 -9.017 1.00 0.00 O ATOM 282 CB PHE A 673 38.897 6.193 -10.943 1.00 0.00 C ATOM 283 CG PHE A 673 38.373 5.335 -12.070 1.00 0.00 C ATOM 284 CD1 PHE A 673 37.063 4.843 -12.026 1.00 0.00 C ATOM 285 CD2 PHE A 673 39.199 5.032 -13.159 1.00 0.00 C ATOM 286 CE1 PHE A 673 36.579 4.048 -13.072 1.00 0.00 C ATOM 287 CE2 PHE A 673 38.715 4.236 -14.204 1.00 0.00 C ATOM 288 CZ PHE A 673 37.405 3.744 -14.161 1.00 0.00 C ATOM 0 H PHE A 673 37.153 5.945 -9.278 1.00 0.00 H new ATOM 0 HA PHE A 673 39.292 4.272 -9.980 1.00 0.00 H new ATOM 0 HB2 PHE A 673 38.176 6.974 -10.701 1.00 0.00 H new ATOM 0 HB3 PHE A 673 39.816 6.692 -11.249 1.00 0.00 H new ATOM 0 HD1 PHE A 673 36.426 5.077 -11.186 1.00 0.00 H new ATOM 0 HD2 PHE A 673 40.209 5.412 -13.193 1.00 0.00 H new ATOM 0 HE1 PHE A 673 35.568 3.669 -13.039 1.00 0.00 H new ATOM 0 HE2 PHE A 673 39.352 4.001 -15.044 1.00 0.00 H new ATOM 0 HZ PHE A 673 37.032 3.130 -14.967 1.00 0.00 H new ATOM 298 N ALA A 674 40.440 6.920 -8.404 1.00 0.00 N ATOM 299 CA ALA A 674 41.668 7.428 -7.718 1.00 0.00 C ATOM 300 C ALA A 674 41.858 6.845 -6.304 1.00 0.00 C ATOM 301 O ALA A 674 42.664 7.345 -5.542 1.00 0.00 O ATOM 302 CB ALA A 674 41.454 8.935 -7.627 1.00 0.00 C ATOM 0 H ALA A 674 39.633 7.543 -8.361 1.00 0.00 H new ATOM 0 HA ALA A 674 42.562 7.140 -8.271 1.00 0.00 H new ATOM 0 HB1 ALA A 674 42.311 9.395 -7.134 1.00 0.00 H new ATOM 0 HB2 ALA A 674 41.347 9.348 -8.630 1.00 0.00 H new ATOM 0 HB3 ALA A 674 40.551 9.140 -7.052 1.00 0.00 H new ATOM 308 N ILE A 675 41.154 5.804 -5.932 1.00 0.00 N ATOM 309 CA ILE A 675 41.355 5.242 -4.565 1.00 0.00 C ATOM 310 C ILE A 675 42.600 4.377 -4.520 1.00 0.00 C ATOM 311 O ILE A 675 42.546 3.167 -4.423 1.00 0.00 O ATOM 312 CB ILE A 675 40.123 4.438 -4.243 1.00 0.00 C ATOM 313 CG1 ILE A 675 39.956 3.280 -5.223 1.00 0.00 C ATOM 314 CG2 ILE A 675 38.918 5.355 -4.300 1.00 0.00 C ATOM 315 CD1 ILE A 675 39.855 1.977 -4.442 1.00 0.00 C ATOM 0 H ILE A 675 40.460 5.327 -6.507 1.00 0.00 H new ATOM 0 HA ILE A 675 41.499 6.035 -3.831 1.00 0.00 H new ATOM 0 HB ILE A 675 40.220 4.013 -3.244 1.00 0.00 H new ATOM 0 HG12 ILE A 675 39.061 3.426 -5.828 1.00 0.00 H new ATOM 0 HG13 ILE A 675 40.802 3.243 -5.909 1.00 0.00 H new ATOM 0 HG21 ILE A 675 38.017 4.787 -4.069 1.00 0.00 H new ATOM 0 HG22 ILE A 675 39.037 6.158 -3.573 1.00 0.00 H new ATOM 0 HG23 ILE A 675 38.832 5.781 -5.300 1.00 0.00 H new ATOM 0 HD11 ILE A 675 39.735 1.145 -5.136 1.00 0.00 H new ATOM 0 HD12 ILE A 675 40.763 1.833 -3.856 1.00 0.00 H new ATOM 0 HD13 ILE A 675 38.995 2.019 -3.774 1.00 0.00 H new ATOM 327 N THR A 676 43.718 5.013 -4.586 1.00 0.00 N ATOM 328 CA THR A 676 45.018 4.283 -4.547 1.00 0.00 C ATOM 329 C THR A 676 45.479 4.080 -3.100 1.00 0.00 C ATOM 330 O THR A 676 46.659 4.070 -2.807 1.00 0.00 O ATOM 331 CB THR A 676 45.979 5.182 -5.311 1.00 0.00 C ATOM 332 OG1 THR A 676 47.049 4.405 -5.832 1.00 0.00 O ATOM 333 CG2 THR A 676 46.526 6.247 -4.375 1.00 0.00 C ATOM 0 H THR A 676 43.799 6.027 -4.667 1.00 0.00 H new ATOM 0 HA THR A 676 44.954 3.287 -4.984 1.00 0.00 H new ATOM 0 HB THR A 676 45.451 5.661 -6.135 1.00 0.00 H new ATOM 0 HG1 THR A 676 47.665 4.986 -6.325 1.00 0.00 H new ATOM 0 HG21 THR A 676 47.215 6.892 -4.921 1.00 0.00 H new ATOM 0 HG22 THR A 676 45.703 6.844 -3.983 1.00 0.00 H new ATOM 0 HG23 THR A 676 47.053 5.770 -3.549 1.00 0.00 H new ATOM 341 N ASN A 677 44.557 3.913 -2.202 1.00 0.00 N ATOM 342 CA ASN A 677 44.930 3.705 -0.774 1.00 0.00 C ATOM 343 C ASN A 677 45.203 2.223 -0.516 1.00 0.00 C ATOM 344 O ASN A 677 45.793 1.855 0.481 1.00 0.00 O ATOM 345 CB ASN A 677 43.713 4.176 0.027 1.00 0.00 C ATOM 346 CG ASN A 677 44.177 5.017 1.217 1.00 0.00 C ATOM 347 OD1 ASN A 677 45.103 4.649 1.913 1.00 0.00 O ATOM 348 ND2 ASN A 677 43.568 6.140 1.483 1.00 0.00 N ATOM 0 H ASN A 677 43.555 3.911 -2.392 1.00 0.00 H new ATOM 0 HA ASN A 677 45.833 4.249 -0.497 1.00 0.00 H new ATOM 0 HB2 ASN A 677 43.051 4.763 -0.610 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.140 3.317 0.377 1.00 0.00 H new ATOM 0 HD21 ASN A 677 43.869 6.708 2.275 1.00 0.00 H new ATOM 0 HD22 ASN A 677 42.791 6.449 0.899 1.00 0.00 H new ATOM 355 N TRP A 678 44.780 1.369 -1.410 1.00 0.00 N ATOM 356 CA TRP A 678 45.017 -0.090 -1.218 1.00 0.00 C ATOM 357 C TRP A 678 46.280 -0.534 -1.966 1.00 0.00 C ATOM 358 O TRP A 678 46.874 -1.552 -1.668 1.00 0.00 O ATOM 359 CB TRP A 678 43.770 -0.781 -1.780 1.00 0.00 C ATOM 360 CG TRP A 678 43.604 -0.473 -3.236 1.00 0.00 C ATOM 361 CD1 TRP A 678 42.858 0.535 -3.744 1.00 0.00 C ATOM 362 CD2 TRP A 678 44.168 -1.177 -4.375 1.00 0.00 C ATOM 363 NE1 TRP A 678 42.936 0.496 -5.125 1.00 0.00 N ATOM 364 CE2 TRP A 678 43.733 -0.544 -5.562 1.00 0.00 C ATOM 365 CE3 TRP A 678 45.010 -2.292 -4.487 1.00 0.00 C ATOM 366 CZ2 TRP A 678 44.121 -1.006 -6.820 1.00 0.00 C ATOM 367 CZ3 TRP A 678 45.405 -2.763 -5.751 1.00 0.00 C ATOM 368 CH2 TRP A 678 44.961 -2.121 -6.915 1.00 0.00 C ATOM 0 H TRP A 678 44.281 1.619 -2.264 1.00 0.00 H new ATOM 0 HA TRP A 678 45.176 -0.344 -0.170 1.00 0.00 H new ATOM 0 HB2 TRP A 678 43.851 -1.859 -1.638 1.00 0.00 H new ATOM 0 HB3 TRP A 678 42.888 -0.452 -1.231 1.00 0.00 H new ATOM 0 HD1 TRP A 678 42.294 1.252 -3.166 1.00 0.00 H new ATOM 0 HE1 TRP A 678 42.463 1.154 -5.744 1.00 0.00 H new ATOM 0 HE3 TRP A 678 45.358 -2.793 -3.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 43.776 -0.507 -7.713 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 46.053 -3.623 -5.826 1.00 0.00 H new ATOM 0 HH2 TRP A 678 45.267 -2.486 -7.884 1.00 0.00 H new ATOM 379 N LEU A 679 46.685 0.239 -2.939 1.00 0.00 N ATOM 380 CA LEU A 679 47.902 -0.106 -3.728 1.00 0.00 C ATOM 381 C LEU A 679 49.171 0.095 -2.896 1.00 0.00 C ATOM 382 O LEU A 679 50.165 -0.575 -3.094 1.00 0.00 O ATOM 383 CB LEU A 679 47.879 0.843 -4.910 1.00 0.00 C ATOM 384 CG LEU A 679 46.877 0.319 -5.937 1.00 0.00 C ATOM 385 CD1 LEU A 679 45.872 1.414 -6.274 1.00 0.00 C ATOM 386 CD2 LEU A 679 47.616 -0.113 -7.204 1.00 0.00 C ATOM 0 H LEU A 679 46.220 1.102 -3.222 1.00 0.00 H new ATOM 0 HA LEU A 679 47.905 -1.151 -4.038 1.00 0.00 H new ATOM 0 HB2 LEU A 679 47.599 1.845 -4.585 1.00 0.00 H new ATOM 0 HB3 LEU A 679 48.872 0.918 -5.354 1.00 0.00 H new ATOM 0 HG LEU A 679 46.349 -0.539 -5.521 1.00 0.00 H new ATOM 0 HD11 LEU A 679 45.158 1.039 -7.007 1.00 0.00 H new ATOM 0 HD12 LEU A 679 45.342 1.712 -5.370 1.00 0.00 H new ATOM 0 HD13 LEU A 679 46.397 2.275 -6.687 1.00 0.00 H new ATOM 0 HD21 LEU A 679 46.898 -0.486 -7.934 1.00 0.00 H new ATOM 0 HD22 LEU A 679 48.150 0.740 -7.623 1.00 0.00 H new ATOM 0 HD23 LEU A 679 48.328 -0.901 -6.959 1.00 0.00 H new ATOM 398 N TRP A 680 49.146 1.012 -1.966 1.00 0.00 N ATOM 399 CA TRP A 680 50.356 1.254 -1.125 1.00 0.00 C ATOM 400 C TRP A 680 50.704 0.001 -0.322 1.00 0.00 C ATOM 401 O TRP A 680 51.838 -0.187 0.075 1.00 0.00 O ATOM 402 CB TRP A 680 49.988 2.415 -0.199 1.00 0.00 C ATOM 403 CG TRP A 680 50.610 3.677 -0.706 1.00 0.00 C ATOM 404 CD1 TRP A 680 49.959 4.644 -1.391 1.00 0.00 C ATOM 405 CD2 TRP A 680 51.992 4.123 -0.581 1.00 0.00 C ATOM 406 NE1 TRP A 680 50.851 5.656 -1.694 1.00 0.00 N ATOM 407 CE2 TRP A 680 52.117 5.382 -1.217 1.00 0.00 C ATOM 408 CE3 TRP A 680 53.137 3.565 0.016 1.00 0.00 C ATOM 409 CZ2 TRP A 680 53.335 6.061 -1.259 1.00 0.00 C ATOM 410 CZ3 TRP A 680 54.364 4.247 -0.024 1.00 0.00 C ATOM 411 CH2 TRP A 680 54.463 5.493 -0.660 1.00 0.00 C ATOM 0 H TRP A 680 48.343 1.603 -1.752 1.00 0.00 H new ATOM 0 HA TRP A 680 51.232 1.491 -1.729 1.00 0.00 H new ATOM 0 HB2 TRP A 680 48.905 2.525 -0.150 1.00 0.00 H new ATOM 0 HB3 TRP A 680 50.333 2.209 0.814 1.00 0.00 H new ATOM 0 HD1 TRP A 680 48.913 4.628 -1.658 1.00 0.00 H new ATOM 0 HE1 TRP A 680 50.604 6.502 -2.207 1.00 0.00 H new ATOM 0 HE3 TRP A 680 53.072 2.606 0.508 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 53.406 7.020 -1.751 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 55.237 3.809 0.438 1.00 0.00 H new ATOM 0 HH2 TRP A 680 55.409 6.013 -0.687 1.00 0.00 H new ATOM 422 N TYR A 681 49.756 -0.870 -0.090 1.00 0.00 N ATOM 423 CA TYR A 681 50.074 -2.111 0.672 1.00 0.00 C ATOM 424 C TYR A 681 51.185 -2.871 -0.058 1.00 0.00 C ATOM 425 O TYR A 681 51.934 -3.621 0.538 1.00 0.00 O ATOM 426 CB TYR A 681 48.778 -2.924 0.691 1.00 0.00 C ATOM 427 CG TYR A 681 48.988 -4.192 1.483 1.00 0.00 C ATOM 428 CD1 TYR A 681 49.644 -5.281 0.897 1.00 0.00 C ATOM 429 CD2 TYR A 681 48.530 -4.278 2.803 1.00 0.00 C ATOM 430 CE1 TYR A 681 49.839 -6.458 1.631 1.00 0.00 C ATOM 431 CE2 TYR A 681 48.726 -5.454 3.536 1.00 0.00 C ATOM 432 CZ TYR A 681 49.381 -6.544 2.951 1.00 0.00 C ATOM 433 OH TYR A 681 49.574 -7.704 3.673 1.00 0.00 O ATOM 0 H TYR A 681 48.786 -0.776 -0.392 1.00 0.00 H new ATOM 0 HA TYR A 681 50.422 -1.908 1.685 1.00 0.00 H new ATOM 0 HB2 TYR A 681 47.974 -2.336 1.133 1.00 0.00 H new ATOM 0 HB3 TYR A 681 48.473 -3.165 -0.327 1.00 0.00 H new ATOM 0 HD1 TYR A 681 50.000 -5.214 -0.121 1.00 0.00 H new ATOM 0 HD2 TYR A 681 48.026 -3.437 3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 681 50.343 -7.299 1.178 1.00 0.00 H new ATOM 0 HE2 TYR A 681 48.372 -5.521 4.554 1.00 0.00 H new ATOM 0 HH TYR A 681 49.197 -7.597 4.571 1.00 0.00 H new ATOM 443 N ILE A 682 51.303 -2.670 -1.345 1.00 0.00 N ATOM 444 CA ILE A 682 52.373 -3.366 -2.110 1.00 0.00 C ATOM 445 C ILE A 682 53.507 -2.387 -2.414 1.00 0.00 C ATOM 446 O ILE A 682 53.490 -1.687 -3.407 1.00 0.00 O ATOM 447 CB ILE A 682 51.733 -3.841 -3.413 1.00 0.00 C ATOM 448 CG1 ILE A 682 50.220 -4.044 -3.233 1.00 0.00 C ATOM 449 CG2 ILE A 682 52.380 -5.161 -3.818 1.00 0.00 C ATOM 450 CD1 ILE A 682 49.621 -4.657 -4.503 1.00 0.00 C ATOM 0 H ILE A 682 50.705 -2.055 -1.896 1.00 0.00 H new ATOM 0 HA ILE A 682 52.788 -4.201 -1.546 1.00 0.00 H new ATOM 0 HB ILE A 682 51.888 -3.088 -4.186 1.00 0.00 H new ATOM 0 HG12 ILE A 682 50.031 -4.696 -2.380 1.00 0.00 H new ATOM 0 HG13 ILE A 682 49.739 -3.090 -3.018 1.00 0.00 H new ATOM 0 HG21 ILE A 682 51.934 -5.515 -4.748 1.00 0.00 H new ATOM 0 HG22 ILE A 682 53.450 -5.012 -3.962 1.00 0.00 H new ATOM 0 HG23 ILE A 682 52.219 -5.901 -3.034 1.00 0.00 H new ATOM 0 HD11 ILE A 682 48.549 -4.798 -4.368 1.00 0.00 H new ATOM 0 HD12 ILE A 682 49.796 -3.989 -5.347 1.00 0.00 H new ATOM 0 HD13 ILE A 682 50.092 -5.620 -4.699 1.00 0.00 H new ATOM 462 N LYS A 683 54.484 -2.337 -1.564 1.00 0.00 N ATOM 463 CA LYS A 683 55.630 -1.408 -1.784 1.00 0.00 C ATOM 464 C LYS A 683 56.653 -2.046 -2.728 1.00 0.00 C ATOM 465 O LYS A 683 56.753 -1.591 -3.855 1.00 0.00 O ATOM 466 CB LYS A 683 56.239 -1.196 -0.397 1.00 0.00 C ATOM 467 CG LYS A 683 57.010 0.125 -0.374 1.00 0.00 C ATOM 468 CD LYS A 683 58.098 0.063 0.700 1.00 0.00 C ATOM 469 CE LYS A 683 57.458 0.195 2.083 1.00 0.00 C ATOM 470 NZ LYS A 683 58.520 0.789 2.942 1.00 0.00 N ATOM 471 OXT LYS A 683 57.319 -2.978 -2.306 1.00 0.00 O ATOM 0 H LYS A 683 54.544 -2.902 -0.717 1.00 0.00 H new ATOM 0 HA LYS A 683 55.319 -0.468 -2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 683 55.454 -1.184 0.359 1.00 0.00 H new ATOM 0 HB3 LYS A 683 56.906 -2.023 -0.151 1.00 0.00 H new ATOM 0 HG2 LYS A 683 57.458 0.314 -1.350 1.00 0.00 H new ATOM 0 HG3 LYS A 683 56.330 0.952 -0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 683 58.642 -0.879 0.628 1.00 0.00 H new ATOM 0 HD3 LYS A 683 58.823 0.862 0.545 1.00 0.00 H new ATOM 0 HE2 LYS A 683 56.574 0.832 2.050 1.00 0.00 H new ATOM 0 HE3 LYS A 683 57.138 -0.775 2.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 58.157 0.911 3.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 59.346 0.157 2.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 58.800 1.714 2.558 1.00 0.00 H new TER 485 LYS A 683