USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 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 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 665 SER OG : rot 180:sc= 0 USER MOD Single : A 667 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 ASN : amide:sc= 0.104 K(o=0.1,f=-2.8!) USER MOD Single : A 671 ASN : amide:sc=-0.00935 X(o=-0.0093,f=0) USER MOD Single : A 674 ASN : amide:sc= -1.4 K(o=-1.4,f=-2.2!) USER MOD Single : A 676 THR OG1 : rot 180:sc= 0 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 180:sc= 0 USER MOD Single : A 683 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.191) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 657 13.435 -6.986 3.274 1.00 0.00 N ATOM 2 CA GLU A 657 13.767 -5.559 3.556 1.00 0.00 C ATOM 3 C GLU A 657 15.226 -5.273 3.189 1.00 0.00 C ATOM 4 O GLU A 657 16.089 -5.214 4.043 1.00 0.00 O ATOM 5 CB GLU A 657 13.550 -5.392 5.061 1.00 0.00 C ATOM 6 CG GLU A 657 13.778 -3.931 5.451 1.00 0.00 C ATOM 7 CD GLU A 657 14.404 -3.866 6.846 1.00 0.00 C ATOM 8 OE1 GLU A 657 14.059 -4.698 7.668 1.00 0.00 O ATOM 9 OE2 GLU A 657 15.217 -2.984 7.068 1.00 0.00 O ATOM 0 HA GLU A 657 13.153 -4.870 2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 657 12.539 -5.697 5.329 1.00 0.00 H new ATOM 0 HB3 GLU A 657 14.234 -6.037 5.612 1.00 0.00 H new ATOM 0 HG2 GLU A 657 14.431 -3.448 4.725 1.00 0.00 H new ATOM 0 HG3 GLU A 657 12.832 -3.389 5.440 1.00 0.00 H new ATOM 18 N LYS A 658 15.505 -5.096 1.925 1.00 0.00 N ATOM 19 CA LYS A 658 16.907 -4.813 1.501 1.00 0.00 C ATOM 20 C LYS A 658 16.914 -3.986 0.213 1.00 0.00 C ATOM 21 O LYS A 658 17.301 -4.458 -0.838 1.00 0.00 O ATOM 22 CB LYS A 658 17.536 -6.188 1.264 1.00 0.00 C ATOM 23 CG LYS A 658 18.437 -6.551 2.446 1.00 0.00 C ATOM 24 CD LYS A 658 18.610 -8.070 2.510 1.00 0.00 C ATOM 25 CE LYS A 658 19.263 -8.453 3.841 1.00 0.00 C ATOM 26 NZ LYS A 658 20.056 -9.678 3.541 1.00 0.00 N ATOM 0 H LYS A 658 14.823 -5.135 1.168 1.00 0.00 H new ATOM 0 HA LYS A 658 17.456 -4.239 2.247 1.00 0.00 H new ATOM 0 HB2 LYS A 658 16.756 -6.940 1.144 1.00 0.00 H new ATOM 0 HB3 LYS A 658 18.116 -6.180 0.341 1.00 0.00 H new ATOM 0 HG2 LYS A 658 19.408 -6.068 2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 658 18.001 -6.185 3.375 1.00 0.00 H new ATOM 0 HD2 LYS A 658 17.642 -8.562 2.413 1.00 0.00 H new ATOM 0 HD3 LYS A 658 19.226 -8.412 1.678 1.00 0.00 H new ATOM 0 HE2 LYS A 658 19.901 -7.651 4.213 1.00 0.00 H new ATOM 0 HE3 LYS A 658 18.513 -8.646 4.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 658 20.534 -10.002 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 658 19.422 -10.426 3.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 658 20.766 -9.462 2.813 1.00 0.00 H new ATOM 40 N ASP A 659 16.487 -2.753 0.288 1.00 0.00 N ATOM 41 CA ASP A 659 16.469 -1.892 -0.932 1.00 0.00 C ATOM 42 C ASP A 659 17.891 -1.709 -1.468 1.00 0.00 C ATOM 43 O ASP A 659 18.831 -2.297 -0.971 1.00 0.00 O ATOM 44 CB ASP A 659 15.896 -0.552 -0.464 1.00 0.00 C ATOM 45 CG ASP A 659 14.424 -0.453 -0.872 1.00 0.00 C ATOM 46 OD1 ASP A 659 14.148 -0.583 -2.053 1.00 0.00 O ATOM 47 OD2 ASP A 659 13.600 -0.251 0.004 1.00 0.00 O ATOM 0 H ASP A 659 16.150 -2.305 1.140 1.00 0.00 H new ATOM 0 HA ASP A 659 15.878 -2.328 -1.737 1.00 0.00 H new ATOM 0 HB2 ASP A 659 15.991 -0.462 0.618 1.00 0.00 H new ATOM 0 HB3 ASP A 659 16.462 0.270 -0.903 1.00 0.00 H new ATOM 52 N LEU A 660 18.056 -0.897 -2.480 1.00 0.00 N ATOM 53 CA LEU A 660 19.418 -0.678 -3.046 1.00 0.00 C ATOM 54 C LEU A 660 20.169 0.360 -2.218 1.00 0.00 C ATOM 55 O LEU A 660 21.375 0.306 -2.073 1.00 0.00 O ATOM 56 CB LEU A 660 19.184 -0.167 -4.468 1.00 0.00 C ATOM 57 CG LEU A 660 18.440 -1.230 -5.279 1.00 0.00 C ATOM 58 CD1 LEU A 660 17.442 -0.550 -6.219 1.00 0.00 C ATOM 59 CD2 LEU A 660 19.444 -2.038 -6.102 1.00 0.00 C ATOM 0 H LEU A 660 17.307 -0.377 -2.938 1.00 0.00 H new ATOM 0 HA LEU A 660 20.019 -1.587 -3.038 1.00 0.00 H new ATOM 0 HB2 LEU A 660 18.606 0.757 -4.443 1.00 0.00 H new ATOM 0 HB3 LEU A 660 20.137 0.066 -4.943 1.00 0.00 H new ATOM 0 HG LEU A 660 17.905 -1.895 -4.601 1.00 0.00 H new ATOM 0 HD11 LEU A 660 16.912 -1.307 -6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 660 16.726 0.027 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 660 17.976 0.116 -6.897 1.00 0.00 H new ATOM 0 HD21 LEU A 660 18.915 -2.796 -6.680 1.00 0.00 H new ATOM 0 HD22 LEU A 660 19.978 -1.372 -6.780 1.00 0.00 H new ATOM 0 HD23 LEU A 660 20.156 -2.523 -5.434 1.00 0.00 H new ATOM 71 N LEU A 661 19.460 1.307 -1.682 1.00 0.00 N ATOM 72 CA LEU A 661 20.109 2.371 -0.863 1.00 0.00 C ATOM 73 C LEU A 661 20.281 1.920 0.590 1.00 0.00 C ATOM 74 O LEU A 661 20.463 2.729 1.480 1.00 0.00 O ATOM 75 CB LEU A 661 19.144 3.543 -0.942 1.00 0.00 C ATOM 76 CG LEU A 661 19.315 4.306 -2.265 1.00 0.00 C ATOM 77 CD1 LEU A 661 20.126 5.576 -2.014 1.00 0.00 C ATOM 78 CD2 LEU A 661 20.031 3.460 -3.330 1.00 0.00 C ATOM 0 H LEU A 661 18.448 1.394 -1.775 1.00 0.00 H new ATOM 0 HA LEU A 661 21.107 2.618 -1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 661 18.119 3.182 -0.856 1.00 0.00 H new ATOM 0 HB3 LEU A 661 19.316 4.218 -0.103 1.00 0.00 H new ATOM 0 HG LEU A 661 18.320 4.548 -2.638 1.00 0.00 H new ATOM 0 HD11 LEU A 661 20.249 6.120 -2.950 1.00 0.00 H new ATOM 0 HD12 LEU A 661 19.602 6.206 -1.295 1.00 0.00 H new ATOM 0 HD13 LEU A 661 21.106 5.310 -1.617 1.00 0.00 H new ATOM 0 HD21 LEU A 661 20.130 4.039 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 661 21.021 3.181 -2.968 1.00 0.00 H new ATOM 0 HD23 LEU A 661 19.451 2.559 -3.530 1.00 0.00 H new ATOM 90 N ALA A 662 20.235 0.640 0.839 1.00 0.00 N ATOM 91 CA ALA A 662 20.405 0.143 2.228 1.00 0.00 C ATOM 92 C ALA A 662 21.784 0.543 2.742 1.00 0.00 C ATOM 93 O ALA A 662 22.789 -0.041 2.386 1.00 0.00 O ATOM 94 CB ALA A 662 20.286 -1.379 2.129 1.00 0.00 C ATOM 0 H ALA A 662 20.086 -0.084 0.136 1.00 0.00 H new ATOM 0 HA ALA A 662 19.667 0.556 2.916 1.00 0.00 H new ATOM 0 HB1 ALA A 662 20.401 -1.818 3.120 1.00 0.00 H new ATOM 0 HB2 ALA A 662 19.307 -1.642 1.727 1.00 0.00 H new ATOM 0 HB3 ALA A 662 21.064 -1.763 1.469 1.00 0.00 H new ATOM 100 N LEU A 663 21.833 1.544 3.570 1.00 0.00 N ATOM 101 CA LEU A 663 23.144 2.009 4.112 1.00 0.00 C ATOM 102 C LEU A 663 23.889 0.837 4.751 1.00 0.00 C ATOM 103 O LEU A 663 25.103 0.814 4.812 1.00 0.00 O ATOM 104 CB LEU A 663 22.791 3.065 5.163 1.00 0.00 C ATOM 105 CG LEU A 663 21.943 2.432 6.269 1.00 0.00 C ATOM 106 CD1 LEU A 663 22.847 2.000 7.424 1.00 0.00 C ATOM 107 CD2 LEU A 663 20.924 3.456 6.778 1.00 0.00 C ATOM 0 H LEU A 663 21.020 2.065 3.899 1.00 0.00 H new ATOM 0 HA LEU A 663 23.794 2.415 3.337 1.00 0.00 H new ATOM 0 HB2 LEU A 663 23.702 3.488 5.587 1.00 0.00 H new ATOM 0 HB3 LEU A 663 22.245 3.886 4.698 1.00 0.00 H new ATOM 0 HG LEU A 663 21.421 1.562 5.872 1.00 0.00 H new ATOM 0 HD11 LEU A 663 22.242 1.549 8.211 1.00 0.00 H new ATOM 0 HD12 LEU A 663 23.574 1.272 7.064 1.00 0.00 H new ATOM 0 HD13 LEU A 663 23.370 2.870 7.822 1.00 0.00 H new ATOM 0 HD21 LEU A 663 20.319 3.007 7.566 1.00 0.00 H new ATOM 0 HD22 LEU A 663 21.449 4.325 7.174 1.00 0.00 H new ATOM 0 HD23 LEU A 663 20.278 3.766 5.957 1.00 0.00 H new ATOM 119 N ASP A 664 23.166 -0.145 5.201 1.00 0.00 N ATOM 120 CA ASP A 664 23.821 -1.337 5.811 1.00 0.00 C ATOM 121 C ASP A 664 24.550 -2.119 4.716 1.00 0.00 C ATOM 122 O ASP A 664 25.540 -2.780 4.962 1.00 0.00 O ATOM 123 CB ASP A 664 22.679 -2.167 6.400 1.00 0.00 C ATOM 124 CG ASP A 664 23.166 -2.883 7.661 1.00 0.00 C ATOM 125 OD1 ASP A 664 23.820 -2.242 8.467 1.00 0.00 O ATOM 126 OD2 ASP A 664 22.876 -4.060 7.799 1.00 0.00 O ATOM 0 H ASP A 664 22.147 -0.177 5.174 1.00 0.00 H new ATOM 0 HA ASP A 664 24.553 -1.075 6.575 1.00 0.00 H new ATOM 0 HB2 ASP A 664 21.833 -1.523 6.639 1.00 0.00 H new ATOM 0 HB3 ASP A 664 22.329 -2.895 5.668 1.00 0.00 H new ATOM 131 N SER A 665 24.067 -2.035 3.504 1.00 0.00 N ATOM 132 CA SER A 665 24.723 -2.756 2.377 1.00 0.00 C ATOM 133 C SER A 665 25.723 -1.833 1.678 1.00 0.00 C ATOM 134 O SER A 665 26.670 -2.277 1.060 1.00 0.00 O ATOM 135 CB SER A 665 23.586 -3.133 1.429 1.00 0.00 C ATOM 136 OG SER A 665 23.182 -4.470 1.688 1.00 0.00 O ATOM 0 H SER A 665 23.241 -1.494 3.247 1.00 0.00 H new ATOM 0 HA SER A 665 25.277 -3.633 2.712 1.00 0.00 H new ATOM 0 HB2 SER A 665 22.744 -2.454 1.564 1.00 0.00 H new ATOM 0 HB3 SER A 665 23.912 -3.034 0.394 1.00 0.00 H new ATOM 0 HG SER A 665 22.451 -4.714 1.082 1.00 0.00 H new ATOM 142 N TRP A 666 25.523 -0.548 1.783 1.00 0.00 N ATOM 143 CA TRP A 666 26.450 0.433 1.149 1.00 0.00 C ATOM 144 C TRP A 666 27.742 0.546 1.959 1.00 0.00 C ATOM 145 O TRP A 666 28.802 0.794 1.418 1.00 0.00 O ATOM 146 CB TRP A 666 25.692 1.756 1.194 1.00 0.00 C ATOM 147 CG TRP A 666 24.952 1.943 -0.082 1.00 0.00 C ATOM 148 CD1 TRP A 666 23.715 1.475 -0.369 1.00 0.00 C ATOM 149 CD2 TRP A 666 25.406 2.646 -1.250 1.00 0.00 C ATOM 150 NE1 TRP A 666 23.388 1.859 -1.661 1.00 0.00 N ATOM 151 CE2 TRP A 666 24.408 2.588 -2.244 1.00 0.00 C ATOM 152 CE3 TRP A 666 26.589 3.324 -1.523 1.00 0.00 C ATOM 153 CZ2 TRP A 666 24.587 3.193 -3.489 1.00 0.00 C ATOM 154 CZ3 TRP A 666 26.784 3.937 -2.772 1.00 0.00 C ATOM 155 CH2 TRP A 666 25.782 3.871 -3.755 1.00 0.00 C ATOM 0 H TRP A 666 24.743 -0.129 2.290 1.00 0.00 H new ATOM 0 HA TRP A 666 26.731 0.142 0.137 1.00 0.00 H new ATOM 0 HB2 TRP A 666 24.998 1.762 2.034 1.00 0.00 H new ATOM 0 HB3 TRP A 666 26.387 2.581 1.349 1.00 0.00 H new ATOM 0 HD1 TRP A 666 23.088 0.899 0.296 1.00 0.00 H new ATOM 0 HE1 TRP A 666 22.507 1.632 -2.122 1.00 0.00 H new ATOM 0 HE3 TRP A 666 27.362 3.380 -0.771 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 23.812 3.138 -4.239 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 27.706 4.460 -2.977 1.00 0.00 H new ATOM 0 HH2 TRP A 666 25.934 4.343 -4.715 1.00 0.00 H new ATOM 166 N LYS A 667 27.654 0.385 3.254 1.00 0.00 N ATOM 167 CA LYS A 667 28.877 0.503 4.107 1.00 0.00 C ATOM 168 C LYS A 667 30.033 -0.297 3.494 1.00 0.00 C ATOM 169 O LYS A 667 31.188 0.048 3.651 1.00 0.00 O ATOM 170 CB LYS A 667 28.482 -0.059 5.472 1.00 0.00 C ATOM 171 CG LYS A 667 27.607 0.957 6.209 1.00 0.00 C ATOM 172 CD LYS A 667 28.483 1.824 7.116 1.00 0.00 C ATOM 173 CE LYS A 667 27.610 2.855 7.835 1.00 0.00 C ATOM 174 NZ LYS A 667 28.174 2.941 9.211 1.00 0.00 N ATOM 0 H LYS A 667 26.792 0.178 3.758 1.00 0.00 H new ATOM 0 HA LYS A 667 29.220 1.534 4.189 1.00 0.00 H new ATOM 0 HB2 LYS A 667 27.942 -0.998 5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 667 29.374 -0.279 6.058 1.00 0.00 H new ATOM 0 HG2 LYS A 667 27.076 1.583 5.492 1.00 0.00 H new ATOM 0 HG3 LYS A 667 26.852 0.440 6.801 1.00 0.00 H new ATOM 0 HD2 LYS A 667 29.001 1.200 7.844 1.00 0.00 H new ATOM 0 HD3 LYS A 667 29.249 2.328 6.526 1.00 0.00 H new ATOM 0 HE2 LYS A 667 27.645 3.822 7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 667 26.566 2.544 7.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 667 27.628 3.629 9.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 667 28.121 2.008 9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 667 29.167 3.246 9.161 1.00 0.00 H new ATOM 188 N ASN A 668 29.730 -1.352 2.785 1.00 0.00 N ATOM 189 CA ASN A 668 30.814 -2.157 2.151 1.00 0.00 C ATOM 190 C ASN A 668 31.466 -1.345 1.026 1.00 0.00 C ATOM 191 O ASN A 668 32.671 -1.361 0.863 1.00 0.00 O ATOM 192 CB ASN A 668 30.124 -3.429 1.626 1.00 0.00 C ATOM 193 CG ASN A 668 29.858 -3.323 0.118 1.00 0.00 C ATOM 194 OD1 ASN A 668 30.776 -3.363 -0.676 1.00 0.00 O ATOM 195 ND2 ASN A 668 28.633 -3.192 -0.309 1.00 0.00 N ATOM 0 H ASN A 668 28.782 -1.690 2.618 1.00 0.00 H new ATOM 0 HA ASN A 668 31.614 -2.416 2.844 1.00 0.00 H new ATOM 0 HB2 ASN A 668 30.750 -4.298 1.829 1.00 0.00 H new ATOM 0 HB3 ASN A 668 29.184 -3.583 2.156 1.00 0.00 H new ATOM 0 HD21 ASN A 668 28.446 -3.123 -1.309 1.00 0.00 H new ATOM 0 HD22 ASN A 668 27.861 -3.158 0.357 1.00 0.00 H new ATOM 202 N LEU A 669 30.692 -0.625 0.258 1.00 0.00 N ATOM 203 CA LEU A 669 31.275 0.196 -0.841 1.00 0.00 C ATOM 204 C LEU A 669 32.003 1.415 -0.267 1.00 0.00 C ATOM 205 O LEU A 669 33.050 1.797 -0.750 1.00 0.00 O ATOM 206 CB LEU A 669 30.076 0.646 -1.678 1.00 0.00 C ATOM 207 CG LEU A 669 30.503 0.767 -3.145 1.00 0.00 C ATOM 208 CD1 LEU A 669 29.391 0.239 -4.050 1.00 0.00 C ATOM 209 CD2 LEU A 669 30.777 2.236 -3.477 1.00 0.00 C ATOM 0 H LEU A 669 29.677 -0.571 0.346 1.00 0.00 H new ATOM 0 HA LEU A 669 32.002 -0.365 -1.428 1.00 0.00 H new ATOM 0 HB2 LEU A 669 29.261 -0.071 -1.582 1.00 0.00 H new ATOM 0 HB3 LEU A 669 29.703 1.604 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 669 31.408 0.182 -3.307 1.00 0.00 H new ATOM 0 HD11 LEU A 669 29.698 0.326 -5.092 1.00 0.00 H new ATOM 0 HD12 LEU A 669 29.197 -0.808 -3.815 1.00 0.00 H new ATOM 0 HD13 LEU A 669 28.484 0.821 -3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 669 31.081 2.323 -4.520 1.00 0.00 H new ATOM 0 HD22 LEU A 669 29.872 2.821 -3.313 1.00 0.00 H new ATOM 0 HD23 LEU A 669 31.574 2.612 -2.835 1.00 0.00 H new ATOM 221 N TRP A 670 31.469 2.043 0.749 1.00 0.00 N ATOM 222 CA TRP A 670 32.163 3.236 1.317 1.00 0.00 C ATOM 223 C TRP A 670 33.510 2.814 1.901 1.00 0.00 C ATOM 224 O TRP A 670 34.461 3.571 1.889 1.00 0.00 O ATOM 225 CB TRP A 670 31.240 3.778 2.408 1.00 0.00 C ATOM 226 CG TRP A 670 30.096 4.548 1.820 1.00 0.00 C ATOM 227 CD1 TRP A 670 29.005 4.922 2.522 1.00 0.00 C ATOM 228 CD2 TRP A 670 29.895 5.050 0.458 1.00 0.00 C ATOM 229 NE1 TRP A 670 28.150 5.623 1.693 1.00 0.00 N ATOM 230 CE2 TRP A 670 28.651 5.729 0.413 1.00 0.00 C ATOM 231 CE3 TRP A 670 30.652 4.989 -0.730 1.00 0.00 C ATOM 232 CZ2 TRP A 670 28.180 6.323 -0.758 1.00 0.00 C ATOM 233 CZ3 TRP A 670 30.179 5.587 -1.909 1.00 0.00 C ATOM 234 CH2 TRP A 670 28.947 6.253 -1.922 1.00 0.00 C ATOM 0 H TRP A 670 30.594 1.785 1.205 1.00 0.00 H new ATOM 0 HA TRP A 670 32.360 3.997 0.562 1.00 0.00 H new ATOM 0 HB2 TRP A 670 30.856 2.952 3.006 1.00 0.00 H new ATOM 0 HB3 TRP A 670 31.807 4.422 3.081 1.00 0.00 H new ATOM 0 HD1 TRP A 670 28.829 4.707 3.566 1.00 0.00 H new ATOM 0 HE1 TRP A 670 27.257 6.014 1.992 1.00 0.00 H new ATOM 0 HE3 TRP A 670 31.604 4.478 -0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 27.228 6.834 -0.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 30.769 5.533 -2.812 1.00 0.00 H new ATOM 0 HH2 TRP A 670 28.591 6.712 -2.832 1.00 0.00 H new ATOM 245 N ASN A 671 33.608 1.615 2.407 1.00 0.00 N ATOM 246 CA ASN A 671 34.904 1.153 2.982 1.00 0.00 C ATOM 247 C ASN A 671 35.842 0.692 1.863 1.00 0.00 C ATOM 248 O ASN A 671 37.049 0.688 2.010 1.00 0.00 O ATOM 249 CB ASN A 671 34.536 -0.022 3.891 1.00 0.00 C ATOM 250 CG ASN A 671 35.290 0.097 5.216 1.00 0.00 C ATOM 251 OD1 ASN A 671 36.103 -0.743 5.545 1.00 0.00 O ATOM 252 ND2 ASN A 671 35.054 1.117 5.996 1.00 0.00 N ATOM 0 H ASN A 671 32.848 0.936 2.447 1.00 0.00 H new ATOM 0 HA ASN A 671 35.421 1.943 3.526 1.00 0.00 H new ATOM 0 HB2 ASN A 671 33.461 -0.031 4.072 1.00 0.00 H new ATOM 0 HB3 ASN A 671 34.785 -0.964 3.403 1.00 0.00 H new ATOM 0 HD21 ASN A 671 35.552 1.208 6.881 1.00 0.00 H new ATOM 0 HD22 ASN A 671 34.371 1.823 5.720 1.00 0.00 H new ATOM 259 N TRP A 672 35.286 0.290 0.748 1.00 0.00 N ATOM 260 CA TRP A 672 36.121 -0.194 -0.396 1.00 0.00 C ATOM 261 C TRP A 672 37.230 0.811 -0.720 1.00 0.00 C ATOM 262 O TRP A 672 38.402 0.492 -0.682 1.00 0.00 O ATOM 263 CB TRP A 672 35.143 -0.278 -1.568 1.00 0.00 C ATOM 264 CG TRP A 672 34.870 -1.701 -1.918 1.00 0.00 C ATOM 265 CD1 TRP A 672 34.647 -2.701 -1.037 1.00 0.00 C ATOM 266 CD2 TRP A 672 34.777 -2.290 -3.241 1.00 0.00 C ATOM 267 NE1 TRP A 672 34.423 -3.871 -1.740 1.00 0.00 N ATOM 268 CE2 TRP A 672 34.496 -3.668 -3.105 1.00 0.00 C ATOM 269 CE3 TRP A 672 34.911 -1.761 -4.533 1.00 0.00 C ATOM 270 CZ2 TRP A 672 34.353 -4.498 -4.218 1.00 0.00 C ATOM 271 CZ3 TRP A 672 34.768 -2.589 -5.658 1.00 0.00 C ATOM 272 CH2 TRP A 672 34.489 -3.956 -5.500 1.00 0.00 C ATOM 0 H TRP A 672 34.280 0.276 0.579 1.00 0.00 H new ATOM 0 HA TRP A 672 36.607 -1.144 -0.176 1.00 0.00 H new ATOM 0 HB2 TRP A 672 34.211 0.224 -1.309 1.00 0.00 H new ATOM 0 HB3 TRP A 672 35.556 0.243 -2.432 1.00 0.00 H new ATOM 0 HD1 TRP A 672 34.644 -2.603 0.039 1.00 0.00 H new ATOM 0 HE1 TRP A 672 34.228 -4.773 -1.305 1.00 0.00 H new ATOM 0 HE3 TRP A 672 35.125 -0.711 -4.663 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 34.139 -5.549 -4.090 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 34.873 -2.173 -6.649 1.00 0.00 H new ATOM 0 HH2 TRP A 672 34.379 -4.589 -6.368 1.00 0.00 H new ATOM 283 N PHE A 673 36.862 2.021 -1.040 1.00 0.00 N ATOM 284 CA PHE A 673 37.888 3.053 -1.370 1.00 0.00 C ATOM 285 C PHE A 673 38.525 3.595 -0.088 1.00 0.00 C ATOM 286 O PHE A 673 38.279 4.717 0.312 1.00 0.00 O ATOM 287 CB PHE A 673 37.123 4.157 -2.097 1.00 0.00 C ATOM 288 CG PHE A 673 36.619 3.637 -3.421 1.00 0.00 C ATOM 289 CD1 PHE A 673 37.476 3.598 -4.528 1.00 0.00 C ATOM 290 CD2 PHE A 673 35.297 3.194 -3.543 1.00 0.00 C ATOM 291 CE1 PHE A 673 37.010 3.114 -5.757 1.00 0.00 C ATOM 292 CE2 PHE A 673 34.831 2.711 -4.772 1.00 0.00 C ATOM 293 CZ PHE A 673 35.688 2.671 -5.879 1.00 0.00 C ATOM 0 H PHE A 673 35.895 2.341 -1.088 1.00 0.00 H new ATOM 0 HA PHE A 673 38.696 2.650 -1.980 1.00 0.00 H new ATOM 0 HB2 PHE A 673 36.287 4.497 -1.486 1.00 0.00 H new ATOM 0 HB3 PHE A 673 37.772 5.018 -2.256 1.00 0.00 H new ATOM 0 HD1 PHE A 673 38.496 3.941 -4.434 1.00 0.00 H new ATOM 0 HD2 PHE A 673 34.636 3.225 -2.689 1.00 0.00 H new ATOM 0 HE1 PHE A 673 37.671 3.083 -6.611 1.00 0.00 H new ATOM 0 HE2 PHE A 673 33.811 2.369 -4.866 1.00 0.00 H new ATOM 0 HZ PHE A 673 35.329 2.298 -6.827 1.00 0.00 H new ATOM 303 N ASN A 674 39.339 2.807 0.557 1.00 0.00 N ATOM 304 CA ASN A 674 39.993 3.271 1.815 1.00 0.00 C ATOM 305 C ASN A 674 41.340 3.929 1.499 1.00 0.00 C ATOM 306 O ASN A 674 42.344 3.263 1.341 1.00 0.00 O ATOM 307 CB ASN A 674 40.197 2.004 2.648 1.00 0.00 C ATOM 308 CG ASN A 674 39.162 1.957 3.773 1.00 0.00 C ATOM 309 OD1 ASN A 674 38.530 0.943 3.992 1.00 0.00 O ATOM 310 ND2 ASN A 674 38.960 3.020 4.503 1.00 0.00 N ATOM 0 H ASN A 674 39.581 1.859 0.268 1.00 0.00 H new ATOM 0 HA ASN A 674 39.393 4.012 2.343 1.00 0.00 H new ATOM 0 HB2 ASN A 674 40.102 1.122 2.015 1.00 0.00 H new ATOM 0 HB3 ASN A 674 41.204 1.989 3.066 1.00 0.00 H new ATOM 0 HD21 ASN A 674 38.272 2.998 5.256 1.00 0.00 H new ATOM 0 HD22 ASN A 674 39.490 3.872 4.320 1.00 0.00 H new ATOM 317 N ILE A 675 41.366 5.232 1.405 1.00 0.00 N ATOM 318 CA ILE A 675 42.639 5.944 1.099 1.00 0.00 C ATOM 319 C ILE A 675 43.741 5.518 2.059 1.00 0.00 C ATOM 320 O ILE A 675 44.875 5.356 1.665 1.00 0.00 O ATOM 321 CB ILE A 675 42.302 7.426 1.248 1.00 0.00 C ATOM 322 CG1 ILE A 675 41.627 7.674 2.598 1.00 0.00 C ATOM 323 CG2 ILE A 675 41.349 7.847 0.126 1.00 0.00 C ATOM 324 CD1 ILE A 675 42.421 8.715 3.378 1.00 0.00 C ATOM 0 H ILE A 675 40.554 5.837 1.528 1.00 0.00 H new ATOM 0 HA ILE A 675 43.014 5.716 0.101 1.00 0.00 H new ATOM 0 HB ILE A 675 43.222 8.008 1.191 1.00 0.00 H new ATOM 0 HG12 ILE A 675 40.604 8.019 2.447 1.00 0.00 H new ATOM 0 HG13 ILE A 675 41.570 6.745 3.165 1.00 0.00 H new ATOM 0 HG21 ILE A 675 41.108 8.905 0.231 1.00 0.00 H new ATOM 0 HG22 ILE A 675 41.826 7.678 -0.839 1.00 0.00 H new ATOM 0 HG23 ILE A 675 40.434 7.258 0.186 1.00 0.00 H new ATOM 0 HD11 ILE A 675 41.941 8.893 4.340 1.00 0.00 H new ATOM 0 HD12 ILE A 675 43.436 8.352 3.540 1.00 0.00 H new ATOM 0 HD13 ILE A 675 42.455 9.646 2.812 1.00 0.00 H new ATOM 336 N THR A 676 43.425 5.305 3.303 1.00 0.00 N ATOM 337 CA THR A 676 44.485 4.862 4.247 1.00 0.00 C ATOM 338 C THR A 676 45.117 3.572 3.712 1.00 0.00 C ATOM 339 O THR A 676 46.250 3.248 4.010 1.00 0.00 O ATOM 340 CB THR A 676 43.770 4.612 5.578 1.00 0.00 C ATOM 341 OG1 THR A 676 44.710 4.144 6.536 1.00 0.00 O ATOM 342 CG2 THR A 676 42.668 3.567 5.390 1.00 0.00 C ATOM 0 H THR A 676 42.493 5.416 3.703 1.00 0.00 H new ATOM 0 HA THR A 676 45.282 5.596 4.366 1.00 0.00 H new ATOM 0 HB THR A 676 43.323 5.543 5.927 1.00 0.00 H new ATOM 0 HG1 THR A 676 44.255 3.985 7.389 1.00 0.00 H new ATOM 0 HG21 THR A 676 42.164 3.395 6.341 1.00 0.00 H new ATOM 0 HG22 THR A 676 41.946 3.927 4.657 1.00 0.00 H new ATOM 0 HG23 THR A 676 43.108 2.634 5.038 1.00 0.00 H new ATOM 350 N ASN A 677 44.384 2.843 2.906 1.00 0.00 N ATOM 351 CA ASN A 677 44.923 1.582 2.323 1.00 0.00 C ATOM 352 C ASN A 677 45.925 1.911 1.212 1.00 0.00 C ATOM 353 O ASN A 677 47.033 1.415 1.205 1.00 0.00 O ATOM 354 CB ASN A 677 43.707 0.852 1.752 1.00 0.00 C ATOM 355 CG ASN A 677 43.895 -0.657 1.915 1.00 0.00 C ATOM 356 OD1 ASN A 677 44.366 -1.323 1.016 1.00 0.00 O ATOM 357 ND2 ASN A 677 43.543 -1.229 3.035 1.00 0.00 N ATOM 0 H ASN A 677 43.430 3.072 2.627 1.00 0.00 H new ATOM 0 HA ASN A 677 45.447 0.974 3.060 1.00 0.00 H new ATOM 0 HB2 ASN A 677 42.802 1.174 2.266 1.00 0.00 H new ATOM 0 HB3 ASN A 677 43.581 1.102 0.699 1.00 0.00 H new ATOM 0 HD21 ASN A 677 43.664 -2.235 3.154 1.00 0.00 H new ATOM 0 HD22 ASN A 677 43.147 -0.670 3.791 1.00 0.00 H new ATOM 364 N TRP A 678 45.551 2.751 0.275 1.00 0.00 N ATOM 365 CA TRP A 678 46.521 3.088 -0.807 1.00 0.00 C ATOM 366 C TRP A 678 47.457 4.215 -0.380 1.00 0.00 C ATOM 367 O TRP A 678 48.515 4.408 -0.947 1.00 0.00 O ATOM 368 CB TRP A 678 45.752 3.434 -2.088 1.00 0.00 C ATOM 369 CG TRP A 678 44.604 4.363 -1.931 1.00 0.00 C ATOM 370 CD1 TRP A 678 43.376 4.036 -1.489 1.00 0.00 C ATOM 371 CD2 TRP A 678 44.547 5.750 -2.337 1.00 0.00 C ATOM 372 NE1 TRP A 678 42.562 5.156 -1.583 1.00 0.00 N ATOM 373 CE2 TRP A 678 43.251 6.245 -2.094 1.00 0.00 C ATOM 374 CE3 TRP A 678 45.505 6.614 -2.873 1.00 0.00 C ATOM 375 CZ2 TRP A 678 42.911 7.568 -2.385 1.00 0.00 C ATOM 376 CZ3 TRP A 678 45.175 7.947 -3.167 1.00 0.00 C ATOM 377 CH2 TRP A 678 43.878 8.423 -2.924 1.00 0.00 C ATOM 0 H TRP A 678 44.640 3.206 0.215 1.00 0.00 H new ATOM 0 HA TRP A 678 47.152 2.222 -1.006 1.00 0.00 H new ATOM 0 HB2 TRP A 678 46.452 3.871 -2.801 1.00 0.00 H new ATOM 0 HB3 TRP A 678 45.385 2.507 -2.529 1.00 0.00 H new ATOM 0 HD1 TRP A 678 43.075 3.066 -1.123 1.00 0.00 H new ATOM 0 HE1 TRP A 678 41.579 5.176 -1.310 1.00 0.00 H new ATOM 0 HE3 TRP A 678 46.506 6.255 -3.062 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 41.910 7.928 -2.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 45.922 8.608 -3.581 1.00 0.00 H new ATOM 0 HH2 TRP A 678 43.626 9.448 -3.153 1.00 0.00 H new ATOM 388 N LEU A 679 47.093 4.936 0.636 1.00 0.00 N ATOM 389 CA LEU A 679 47.975 6.033 1.141 1.00 0.00 C ATOM 390 C LEU A 679 49.197 5.435 1.845 1.00 0.00 C ATOM 391 O LEU A 679 50.227 6.071 1.958 1.00 0.00 O ATOM 392 CB LEU A 679 47.129 6.805 2.147 1.00 0.00 C ATOM 393 CG LEU A 679 46.187 7.744 1.407 1.00 0.00 C ATOM 394 CD1 LEU A 679 45.277 8.432 2.415 1.00 0.00 C ATOM 395 CD2 LEU A 679 47.005 8.794 0.666 1.00 0.00 C ATOM 0 H LEU A 679 46.218 4.817 1.146 1.00 0.00 H new ATOM 0 HA LEU A 679 48.334 6.671 0.333 1.00 0.00 H new ATOM 0 HB2 LEU A 679 46.557 6.112 2.764 1.00 0.00 H new ATOM 0 HB3 LEU A 679 47.773 7.374 2.818 1.00 0.00 H new ATOM 0 HG LEU A 679 45.586 7.179 0.694 1.00 0.00 H new ATOM 0 HD11 LEU A 679 44.599 9.107 1.892 1.00 0.00 H new ATOM 0 HD12 LEU A 679 44.698 7.682 2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 679 45.881 9.001 3.122 1.00 0.00 H new ATOM 0 HD21 LEU A 679 46.334 9.469 0.134 1.00 0.00 H new ATOM 0 HD22 LEU A 679 47.600 9.362 1.381 1.00 0.00 H new ATOM 0 HD23 LEU A 679 47.666 8.303 -0.048 1.00 0.00 H new ATOM 407 N TRP A 680 49.092 4.226 2.329 1.00 0.00 N ATOM 408 CA TRP A 680 50.243 3.588 3.038 1.00 0.00 C ATOM 409 C TRP A 680 51.529 3.690 2.206 1.00 0.00 C ATOM 410 O TRP A 680 52.626 3.634 2.725 1.00 0.00 O ATOM 411 CB TRP A 680 49.821 2.121 3.212 1.00 0.00 C ATOM 412 CG TRP A 680 50.191 1.325 1.996 1.00 0.00 C ATOM 413 CD1 TRP A 680 49.686 1.520 0.757 1.00 0.00 C ATOM 414 CD2 TRP A 680 51.133 0.220 1.884 1.00 0.00 C ATOM 415 NE1 TRP A 680 50.255 0.602 -0.108 1.00 0.00 N ATOM 416 CE2 TRP A 680 51.154 -0.221 0.540 1.00 0.00 C ATOM 417 CE3 TRP A 680 51.963 -0.438 2.809 1.00 0.00 C ATOM 418 CZ2 TRP A 680 51.969 -1.276 0.128 1.00 0.00 C ATOM 419 CZ3 TRP A 680 52.785 -1.500 2.399 1.00 0.00 C ATOM 420 CH2 TRP A 680 52.787 -1.919 1.061 1.00 0.00 C ATOM 0 H TRP A 680 48.254 3.648 2.264 1.00 0.00 H new ATOM 0 HA TRP A 680 50.461 4.074 3.989 1.00 0.00 H new ATOM 0 HB2 TRP A 680 50.305 1.698 4.093 1.00 0.00 H new ATOM 0 HB3 TRP A 680 48.746 2.062 3.380 1.00 0.00 H new ATOM 0 HD1 TRP A 680 48.957 2.270 0.487 1.00 0.00 H new ATOM 0 HE1 TRP A 680 50.037 0.541 -1.103 1.00 0.00 H new ATOM 0 HE3 TRP A 680 51.968 -0.124 3.842 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 51.968 -1.593 -0.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 53.419 -1.997 3.118 1.00 0.00 H new ATOM 0 HH2 TRP A 680 53.420 -2.738 0.752 1.00 0.00 H new ATOM 431 N TYR A 681 51.392 3.819 0.914 1.00 0.00 N ATOM 432 CA TYR A 681 52.594 3.904 0.036 1.00 0.00 C ATOM 433 C TYR A 681 52.943 5.370 -0.266 1.00 0.00 C ATOM 434 O TYR A 681 54.076 5.682 -0.574 1.00 0.00 O ATOM 435 CB TYR A 681 52.197 3.117 -1.227 1.00 0.00 C ATOM 436 CG TYR A 681 52.556 3.876 -2.486 1.00 0.00 C ATOM 437 CD1 TYR A 681 53.896 4.130 -2.798 1.00 0.00 C ATOM 438 CD2 TYR A 681 51.542 4.319 -3.343 1.00 0.00 C ATOM 439 CE1 TYR A 681 54.222 4.827 -3.967 1.00 0.00 C ATOM 440 CE2 TYR A 681 51.866 5.017 -4.512 1.00 0.00 C ATOM 441 CZ TYR A 681 53.208 5.272 -4.823 1.00 0.00 C ATOM 442 OH TYR A 681 53.529 5.960 -5.976 1.00 0.00 O ATOM 0 H TYR A 681 50.497 3.869 0.428 1.00 0.00 H new ATOM 0 HA TYR A 681 53.492 3.490 0.495 1.00 0.00 H new ATOM 0 HB2 TYR A 681 52.699 2.150 -1.228 1.00 0.00 H new ATOM 0 HB3 TYR A 681 51.125 2.919 -1.213 1.00 0.00 H new ATOM 0 HD1 TYR A 681 54.679 3.788 -2.137 1.00 0.00 H new ATOM 0 HD2 TYR A 681 50.508 4.122 -3.102 1.00 0.00 H new ATOM 0 HE1 TYR A 681 55.256 5.022 -4.209 1.00 0.00 H new ATOM 0 HE2 TYR A 681 51.083 5.358 -5.173 1.00 0.00 H new ATOM 0 HH TYR A 681 52.708 6.195 -6.456 1.00 0.00 H new ATOM 452 N ILE A 682 51.998 6.272 -0.179 1.00 0.00 N ATOM 453 CA ILE A 682 52.332 7.696 -0.464 1.00 0.00 C ATOM 454 C ILE A 682 51.986 8.587 0.730 1.00 0.00 C ATOM 455 O ILE A 682 52.826 8.893 1.554 1.00 0.00 O ATOM 456 CB ILE A 682 51.521 8.091 -1.704 1.00 0.00 C ATOM 457 CG1 ILE A 682 50.273 7.209 -1.844 1.00 0.00 C ATOM 458 CG2 ILE A 682 52.388 7.941 -2.954 1.00 0.00 C ATOM 459 CD1 ILE A 682 49.301 7.854 -2.834 1.00 0.00 C ATOM 0 H ILE A 682 51.027 6.087 0.073 1.00 0.00 H new ATOM 0 HA ILE A 682 53.400 7.822 -0.642 1.00 0.00 H new ATOM 0 HB ILE A 682 51.206 9.128 -1.592 1.00 0.00 H new ATOM 0 HG12 ILE A 682 50.554 6.214 -2.190 1.00 0.00 H new ATOM 0 HG13 ILE A 682 49.792 7.085 -0.874 1.00 0.00 H new ATOM 0 HG21 ILE A 682 51.809 8.222 -3.834 1.00 0.00 H new ATOM 0 HG22 ILE A 682 53.261 8.589 -2.871 1.00 0.00 H new ATOM 0 HG23 ILE A 682 52.713 6.905 -3.049 1.00 0.00 H new ATOM 0 HD11 ILE A 682 48.414 7.228 -2.934 1.00 0.00 H new ATOM 0 HD12 ILE A 682 49.010 8.839 -2.469 1.00 0.00 H new ATOM 0 HD13 ILE A 682 49.785 7.955 -3.805 1.00 0.00 H new ATOM 471 N LYS A 683 50.759 9.002 0.828 1.00 0.00 N ATOM 472 CA LYS A 683 50.348 9.877 1.966 1.00 0.00 C ATOM 473 C LYS A 683 49.612 9.049 3.026 1.00 0.00 C ATOM 474 O LYS A 683 48.510 9.428 3.392 1.00 0.00 O ATOM 475 CB LYS A 683 49.418 10.923 1.344 1.00 0.00 C ATOM 476 CG LYS A 683 50.183 12.235 1.148 1.00 0.00 C ATOM 477 CD LYS A 683 51.177 12.080 -0.005 1.00 0.00 C ATOM 478 CE LYS A 683 52.402 12.958 0.256 1.00 0.00 C ATOM 479 NZ LYS A 683 51.911 14.357 0.110 1.00 0.00 N ATOM 480 OXT LYS A 683 50.165 8.051 3.457 1.00 0.00 O ATOM 0 H LYS A 683 50.015 8.774 0.168 1.00 0.00 H new ATOM 0 HA LYS A 683 51.198 10.341 2.465 1.00 0.00 H new ATOM 0 HB2 LYS A 683 49.039 10.565 0.387 1.00 0.00 H new ATOM 0 HB3 LYS A 683 48.554 11.086 1.988 1.00 0.00 H new ATOM 0 HG2 LYS A 683 49.486 13.046 0.935 1.00 0.00 H new ATOM 0 HG3 LYS A 683 50.711 12.501 2.064 1.00 0.00 H new ATOM 0 HD2 LYS A 683 51.478 11.037 -0.102 1.00 0.00 H new ATOM 0 HD3 LYS A 683 50.706 12.365 -0.946 1.00 0.00 H new ATOM 0 HE2 LYS A 683 52.807 12.784 1.253 1.00 0.00 H new ATOM 0 HE3 LYS A 683 53.200 12.744 -0.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 52.721 14.998 -0.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 51.289 14.422 -0.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 51.380 14.629 0.962 1.00 0.00 H new TER 494 LYS A 683