USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 196 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 665 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 668 SER OG : rot 180:sc= 0 USER MOD Single : A 671 ASN : amide:sc= -0.0226 X(o=-0.023,f=0) USER MOD Single : A 674 ASN : amide:sc= -0.212 K(o=-0.21,f=-1.3!) USER MOD Single : A 676 THR OG1 : rot -87:sc= 0.0463 USER MOD Single : A 677 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 681 TYR OH : rot 174:sc= -1.17 USER MOD Single : A 683 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 662 8.436 14.648 9.186 1.00 0.00 N ATOM 2 CA GLU A 662 7.916 13.544 8.327 1.00 0.00 C ATOM 3 C GLU A 662 6.677 14.011 7.559 1.00 0.00 C ATOM 4 O GLU A 662 5.818 14.684 8.097 1.00 0.00 O ATOM 5 CB GLU A 662 7.550 12.424 9.302 1.00 0.00 C ATOM 6 CG GLU A 662 7.084 11.197 8.518 1.00 0.00 C ATOM 7 CD GLU A 662 6.068 10.413 9.352 1.00 0.00 C ATOM 8 OE1 GLU A 662 6.492 9.692 10.240 1.00 0.00 O ATOM 9 OE2 GLU A 662 4.885 10.548 9.089 1.00 0.00 O ATOM 0 HA GLU A 662 8.646 13.218 7.586 1.00 0.00 H new ATOM 0 HB2 GLU A 662 8.411 12.169 9.919 1.00 0.00 H new ATOM 0 HB3 GLU A 662 6.762 12.758 9.977 1.00 0.00 H new ATOM 0 HG2 GLU A 662 6.635 11.505 7.574 1.00 0.00 H new ATOM 0 HG3 GLU A 662 7.936 10.563 8.274 1.00 0.00 H new ATOM 18 N LEU A 663 6.579 13.661 6.304 1.00 0.00 N ATOM 19 CA LEU A 663 5.395 14.084 5.500 1.00 0.00 C ATOM 20 C LEU A 663 4.115 13.484 6.087 1.00 0.00 C ATOM 21 O LEU A 663 3.885 12.292 6.008 1.00 0.00 O ATOM 22 CB LEU A 663 5.648 13.531 4.096 1.00 0.00 C ATOM 23 CG LEU A 663 6.203 14.640 3.200 1.00 0.00 C ATOM 24 CD1 LEU A 663 7.118 14.030 2.138 1.00 0.00 C ATOM 25 CD2 LEU A 663 5.044 15.369 2.516 1.00 0.00 C ATOM 0 H LEU A 663 7.267 13.101 5.801 1.00 0.00 H new ATOM 0 HA LEU A 663 5.267 15.166 5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 663 6.353 12.701 4.143 1.00 0.00 H new ATOM 0 HB3 LEU A 663 4.721 13.140 3.676 1.00 0.00 H new ATOM 0 HG LEU A 663 6.771 15.346 3.806 1.00 0.00 H new ATOM 0 HD11 LEU A 663 7.513 14.821 1.500 1.00 0.00 H new ATOM 0 HD12 LEU A 663 7.943 13.510 2.624 1.00 0.00 H new ATOM 0 HD13 LEU A 663 6.551 13.324 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 663 5.438 16.160 1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 663 4.476 14.662 1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 663 4.391 15.805 3.272 1.00 0.00 H new ATOM 37 N ASP A 664 3.280 14.300 6.674 1.00 0.00 N ATOM 38 CA ASP A 664 2.014 13.776 7.265 1.00 0.00 C ATOM 39 C ASP A 664 0.905 13.725 6.206 1.00 0.00 C ATOM 40 O ASP A 664 -0.247 13.486 6.516 1.00 0.00 O ATOM 41 CB ASP A 664 1.652 14.771 8.368 1.00 0.00 C ATOM 42 CG ASP A 664 2.195 14.270 9.707 1.00 0.00 C ATOM 43 OD1 ASP A 664 3.344 13.861 9.743 1.00 0.00 O ATOM 44 OD2 ASP A 664 1.452 14.302 10.674 1.00 0.00 O ATOM 0 H ASP A 664 3.420 15.306 6.770 1.00 0.00 H new ATOM 0 HA ASP A 664 2.130 12.762 7.647 1.00 0.00 H new ATOM 0 HB2 ASP A 664 2.069 15.752 8.139 1.00 0.00 H new ATOM 0 HB3 ASP A 664 0.570 14.890 8.424 1.00 0.00 H new ATOM 49 N LYS A 665 1.238 13.944 4.960 1.00 0.00 N ATOM 50 CA LYS A 665 0.200 13.903 3.889 1.00 0.00 C ATOM 51 C LYS A 665 -0.164 12.452 3.565 1.00 0.00 C ATOM 52 O LYS A 665 -1.313 12.126 3.340 1.00 0.00 O ATOM 53 CB LYS A 665 0.848 14.579 2.681 1.00 0.00 C ATOM 54 CG LYS A 665 0.777 16.098 2.847 1.00 0.00 C ATOM 55 CD LYS A 665 1.971 16.577 3.676 1.00 0.00 C ATOM 56 CE LYS A 665 2.395 17.968 3.203 1.00 0.00 C ATOM 57 NZ LYS A 665 1.664 18.916 4.089 1.00 0.00 N ATOM 0 H LYS A 665 2.184 14.149 4.639 1.00 0.00 H new ATOM 0 HA LYS A 665 -0.722 14.403 4.186 1.00 0.00 H new ATOM 0 HB2 LYS A 665 1.886 14.261 2.587 1.00 0.00 H new ATOM 0 HB3 LYS A 665 0.338 14.278 1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 665 0.781 16.582 1.870 1.00 0.00 H new ATOM 0 HG3 LYS A 665 -0.155 16.378 3.337 1.00 0.00 H new ATOM 0 HD2 LYS A 665 1.705 16.606 4.733 1.00 0.00 H new ATOM 0 HD3 LYS A 665 2.801 15.878 3.575 1.00 0.00 H new ATOM 0 HE2 LYS A 665 3.474 18.102 3.287 1.00 0.00 H new ATOM 0 HE3 LYS A 665 2.135 18.125 2.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 665 1.904 19.893 3.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 665 0.640 18.770 3.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 665 1.937 18.747 5.078 1.00 0.00 H new ATOM 71 N TRP A 666 0.808 11.581 3.538 1.00 0.00 N ATOM 72 CA TRP A 666 0.523 10.148 3.228 1.00 0.00 C ATOM 73 C TRP A 666 0.044 9.420 4.488 1.00 0.00 C ATOM 74 O TRP A 666 -0.666 8.438 4.415 1.00 0.00 O ATOM 75 CB TRP A 666 1.856 9.568 2.751 1.00 0.00 C ATOM 76 CG TRP A 666 2.347 10.339 1.566 1.00 0.00 C ATOM 77 CD1 TRP A 666 3.516 11.019 1.513 1.00 0.00 C ATOM 78 CD2 TRP A 666 1.708 10.521 0.269 1.00 0.00 C ATOM 79 NE1 TRP A 666 3.636 11.606 0.266 1.00 0.00 N ATOM 80 CE2 TRP A 666 2.547 11.329 -0.537 1.00 0.00 C ATOM 81 CE3 TRP A 666 0.495 10.070 -0.282 1.00 0.00 C ATOM 82 CZ2 TRP A 666 2.194 11.675 -1.841 1.00 0.00 C ATOM 83 CZ3 TRP A 666 0.138 10.417 -1.596 1.00 0.00 C ATOM 84 CH2 TRP A 666 0.986 11.218 -2.373 1.00 0.00 C ATOM 0 H TRP A 666 1.788 11.799 3.717 1.00 0.00 H new ATOM 0 HA TRP A 666 -0.260 10.038 2.478 1.00 0.00 H new ATOM 0 HB2 TRP A 666 2.591 9.611 3.555 1.00 0.00 H new ATOM 0 HB3 TRP A 666 1.733 8.517 2.488 1.00 0.00 H new ATOM 0 HD1 TRP A 666 4.237 11.092 2.313 1.00 0.00 H new ATOM 0 HE1 TRP A 666 4.432 12.174 -0.025 1.00 0.00 H new ATOM 0 HE3 TRP A 666 -0.166 9.453 0.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 666 2.851 12.293 -2.436 1.00 0.00 H new ATOM 0 HZ3 TRP A 666 -0.795 10.064 -2.010 1.00 0.00 H new ATOM 0 HH2 TRP A 666 0.706 11.482 -3.382 1.00 0.00 H new ATOM 95 N ALA A 667 0.427 9.899 5.644 1.00 0.00 N ATOM 96 CA ALA A 667 -0.005 9.236 6.912 1.00 0.00 C ATOM 97 C ALA A 667 -1.532 9.142 6.969 1.00 0.00 C ATOM 98 O ALA A 667 -2.085 8.183 7.470 1.00 0.00 O ATOM 99 CB ALA A 667 0.519 10.137 8.031 1.00 0.00 C ATOM 0 H ALA A 667 1.020 10.720 5.765 1.00 0.00 H new ATOM 0 HA ALA A 667 0.378 8.219 6.995 1.00 0.00 H new ATOM 0 HB1 ALA A 667 0.241 9.716 8.997 1.00 0.00 H new ATOM 0 HB2 ALA A 667 1.605 10.206 7.964 1.00 0.00 H new ATOM 0 HB3 ALA A 667 0.085 11.132 7.930 1.00 0.00 H new ATOM 105 N SER A 668 -2.217 10.131 6.459 1.00 0.00 N ATOM 106 CA SER A 668 -3.708 10.098 6.482 1.00 0.00 C ATOM 107 C SER A 668 -4.219 8.914 5.657 1.00 0.00 C ATOM 108 O SER A 668 -5.265 8.357 5.934 1.00 0.00 O ATOM 109 CB SER A 668 -4.146 11.420 5.852 1.00 0.00 C ATOM 110 OG SER A 668 -5.538 11.607 6.074 1.00 0.00 O ATOM 0 H SER A 668 -1.808 10.960 6.028 1.00 0.00 H new ATOM 0 HA SER A 668 -4.104 9.979 7.491 1.00 0.00 H new ATOM 0 HB2 SER A 668 -3.583 12.247 6.285 1.00 0.00 H new ATOM 0 HB3 SER A 668 -3.934 11.415 4.783 1.00 0.00 H new ATOM 0 HG SER A 668 -5.822 12.455 5.673 1.00 0.00 H new ATOM 116 N LEU A 669 -3.489 8.525 4.646 1.00 0.00 N ATOM 117 CA LEU A 669 -3.928 7.377 3.801 1.00 0.00 C ATOM 118 C LEU A 669 -3.581 6.052 4.484 1.00 0.00 C ATOM 119 O LEU A 669 -4.436 5.221 4.729 1.00 0.00 O ATOM 120 CB LEU A 669 -3.145 7.523 2.491 1.00 0.00 C ATOM 121 CG LEU A 669 -3.427 6.323 1.581 1.00 0.00 C ATOM 122 CD1 LEU A 669 -4.923 6.248 1.277 1.00 0.00 C ATOM 123 CD2 LEU A 669 -2.654 6.485 0.270 1.00 0.00 C ATOM 0 H LEU A 669 -2.606 8.954 4.369 1.00 0.00 H new ATOM 0 HA LEU A 669 -5.005 7.378 3.636 1.00 0.00 H new ATOM 0 HB2 LEU A 669 -3.429 8.447 1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 669 -2.077 7.589 2.700 1.00 0.00 H new ATOM 0 HG LEU A 669 -3.112 5.409 2.083 1.00 0.00 H new ATOM 0 HD11 LEU A 669 -5.120 5.394 0.630 1.00 0.00 H new ATOM 0 HD12 LEU A 669 -5.478 6.134 2.208 1.00 0.00 H new ATOM 0 HD13 LEU A 669 -5.239 7.163 0.776 1.00 0.00 H new ATOM 0 HD21 LEU A 669 -2.854 5.632 -0.378 1.00 0.00 H new ATOM 0 HD22 LEU A 669 -2.971 7.401 -0.228 1.00 0.00 H new ATOM 0 HD23 LEU A 669 -1.586 6.538 0.481 1.00 0.00 H new ATOM 135 N TRP A 670 -2.330 5.843 4.796 1.00 0.00 N ATOM 136 CA TRP A 670 -1.932 4.563 5.454 1.00 0.00 C ATOM 137 C TRP A 670 -2.921 4.221 6.573 1.00 0.00 C ATOM 138 O TRP A 670 -3.168 3.066 6.861 1.00 0.00 O ATOM 139 CB TRP A 670 -0.529 4.808 6.011 1.00 0.00 C ATOM 140 CG TRP A 670 0.382 5.240 4.904 1.00 0.00 C ATOM 141 CD1 TRP A 670 1.209 6.308 4.955 1.00 0.00 C ATOM 142 CD2 TRP A 670 0.566 4.643 3.586 1.00 0.00 C ATOM 143 NE1 TRP A 670 1.893 6.403 3.757 1.00 0.00 N ATOM 144 CE2 TRP A 670 1.531 5.400 2.880 1.00 0.00 C ATOM 145 CE3 TRP A 670 -0.002 3.529 2.941 1.00 0.00 C ATOM 146 CZ2 TRP A 670 1.917 5.065 1.582 1.00 0.00 C ATOM 147 CZ3 TRP A 670 0.383 3.190 1.635 1.00 0.00 C ATOM 148 CH2 TRP A 670 1.342 3.957 0.956 1.00 0.00 C ATOM 0 H TRP A 670 -1.569 6.500 4.625 1.00 0.00 H new ATOM 0 HA TRP A 670 -1.938 3.722 4.761 1.00 0.00 H new ATOM 0 HB2 TRP A 670 -0.563 5.573 6.787 1.00 0.00 H new ATOM 0 HB3 TRP A 670 -0.147 3.899 6.476 1.00 0.00 H new ATOM 0 HD1 TRP A 670 1.318 6.978 5.795 1.00 0.00 H new ATOM 0 HE1 TRP A 670 2.581 7.126 3.547 1.00 0.00 H new ATOM 0 HE3 TRP A 670 -0.740 2.931 3.455 1.00 0.00 H new ATOM 0 HZ2 TRP A 670 2.656 5.659 1.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 670 -0.061 2.334 1.150 1.00 0.00 H new ATOM 0 HH2 TRP A 670 1.635 3.691 -0.049 1.00 0.00 H new ATOM 159 N ASN A 671 -3.526 5.216 7.175 1.00 0.00 N ATOM 160 CA ASN A 671 -4.536 4.934 8.234 1.00 0.00 C ATOM 161 C ASN A 671 -5.676 4.138 7.595 1.00 0.00 C ATOM 162 O ASN A 671 -6.154 3.162 8.139 1.00 0.00 O ATOM 163 CB ASN A 671 -5.026 6.304 8.706 1.00 0.00 C ATOM 164 CG ASN A 671 -4.308 6.683 10.004 1.00 0.00 C ATOM 165 OD1 ASN A 671 -4.932 7.118 10.952 1.00 0.00 O ATOM 166 ND2 ASN A 671 -3.015 6.535 10.086 1.00 0.00 N ATOM 0 H ASN A 671 -3.364 6.204 6.979 1.00 0.00 H new ATOM 0 HA ASN A 671 -4.140 4.358 9.070 1.00 0.00 H new ATOM 0 HB2 ASN A 671 -4.834 7.055 7.939 1.00 0.00 H new ATOM 0 HB3 ASN A 671 -6.104 6.281 8.867 1.00 0.00 H new ATOM 0 HD21 ASN A 671 -2.527 6.784 10.946 1.00 0.00 H new ATOM 0 HD22 ASN A 671 -2.492 6.170 9.290 1.00 0.00 H new ATOM 173 N TRP A 672 -6.081 4.538 6.416 1.00 0.00 N ATOM 174 CA TRP A 672 -7.154 3.796 5.696 1.00 0.00 C ATOM 175 C TRP A 672 -6.615 2.416 5.316 1.00 0.00 C ATOM 176 O TRP A 672 -7.353 1.461 5.171 1.00 0.00 O ATOM 177 CB TRP A 672 -7.472 4.652 4.448 1.00 0.00 C ATOM 178 CG TRP A 672 -6.915 4.032 3.191 1.00 0.00 C ATOM 179 CD1 TRP A 672 -5.604 3.788 2.950 1.00 0.00 C ATOM 180 CD2 TRP A 672 -7.628 3.591 1.998 1.00 0.00 C ATOM 181 NE1 TRP A 672 -5.468 3.214 1.706 1.00 0.00 N ATOM 182 CE2 TRP A 672 -6.687 3.075 1.074 1.00 0.00 C ATOM 183 CE3 TRP A 672 -8.986 3.583 1.635 1.00 0.00 C ATOM 184 CZ2 TRP A 672 -7.080 2.571 -0.165 1.00 0.00 C ATOM 185 CZ3 TRP A 672 -9.385 3.077 0.385 1.00 0.00 C ATOM 186 CH2 TRP A 672 -8.433 2.572 -0.512 1.00 0.00 C ATOM 0 H TRP A 672 -5.712 5.350 5.921 1.00 0.00 H new ATOM 0 HA TRP A 672 -8.054 3.641 6.290 1.00 0.00 H new ATOM 0 HB2 TRP A 672 -8.552 4.766 4.350 1.00 0.00 H new ATOM 0 HB3 TRP A 672 -7.056 5.651 4.576 1.00 0.00 H new ATOM 0 HD1 TRP A 672 -4.793 4.009 3.628 1.00 0.00 H new ATOM 0 HE1 TRP A 672 -4.577 2.927 1.302 1.00 0.00 H new ATOM 0 HE3 TRP A 672 -9.727 3.968 2.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 672 -6.343 2.182 -0.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 672 -10.431 3.077 0.114 1.00 0.00 H new ATOM 0 HH2 TRP A 672 -8.746 2.184 -1.470 1.00 0.00 H new ATOM 197 N PHE A 673 -5.321 2.317 5.147 1.00 0.00 N ATOM 198 CA PHE A 673 -4.708 1.009 4.767 1.00 0.00 C ATOM 199 C PHE A 673 -4.702 0.050 5.963 1.00 0.00 C ATOM 200 O PHE A 673 -3.665 -0.423 6.385 1.00 0.00 O ATOM 201 CB PHE A 673 -3.278 1.352 4.348 1.00 0.00 C ATOM 202 CG PHE A 673 -2.940 0.663 3.047 1.00 0.00 C ATOM 203 CD1 PHE A 673 -2.832 -0.731 3.002 1.00 0.00 C ATOM 204 CD2 PHE A 673 -2.732 1.420 1.888 1.00 0.00 C ATOM 205 CE1 PHE A 673 -2.516 -1.370 1.797 1.00 0.00 C ATOM 206 CE2 PHE A 673 -2.417 0.781 0.682 1.00 0.00 C ATOM 207 CZ PHE A 673 -2.308 -0.614 0.638 1.00 0.00 C ATOM 0 H PHE A 673 -4.662 3.087 5.256 1.00 0.00 H new ATOM 0 HA PHE A 673 -5.262 0.512 3.970 1.00 0.00 H new ATOM 0 HB2 PHE A 673 -3.172 2.431 4.235 1.00 0.00 H new ATOM 0 HB3 PHE A 673 -2.579 1.043 5.125 1.00 0.00 H new ATOM 0 HD1 PHE A 673 -2.992 -1.314 3.897 1.00 0.00 H new ATOM 0 HD2 PHE A 673 -2.814 2.496 1.924 1.00 0.00 H new ATOM 0 HE1 PHE A 673 -2.433 -2.446 1.762 1.00 0.00 H new ATOM 0 HE2 PHE A 673 -2.258 1.364 -0.213 1.00 0.00 H new ATOM 0 HZ PHE A 673 -2.063 -1.107 -0.291 1.00 0.00 H new ATOM 217 N ASN A 674 -5.852 -0.249 6.506 1.00 0.00 N ATOM 218 CA ASN A 674 -5.908 -1.185 7.667 1.00 0.00 C ATOM 219 C ASN A 674 -5.795 -2.635 7.179 1.00 0.00 C ATOM 220 O ASN A 674 -5.756 -3.563 7.965 1.00 0.00 O ATOM 221 CB ASN A 674 -7.274 -0.940 8.310 1.00 0.00 C ATOM 222 CG ASN A 674 -7.119 0.016 9.494 1.00 0.00 C ATOM 223 OD1 ASN A 674 -6.140 -0.044 10.213 1.00 0.00 O ATOM 224 ND2 ASN A 674 -8.048 0.900 9.729 1.00 0.00 N ATOM 0 H ASN A 674 -6.754 0.114 6.197 1.00 0.00 H new ATOM 0 HA ASN A 674 -5.093 -1.020 8.372 1.00 0.00 H new ATOM 0 HB2 ASN A 674 -7.962 -0.519 7.577 1.00 0.00 H new ATOM 0 HB3 ASN A 674 -7.704 -1.884 8.645 1.00 0.00 H new ATOM 0 HD21 ASN A 674 -7.954 1.542 10.516 1.00 0.00 H new ATOM 0 HD22 ASN A 674 -8.869 0.950 9.126 1.00 0.00 H new ATOM 231 N ILE A 675 -5.746 -2.836 5.888 1.00 0.00 N ATOM 232 CA ILE A 675 -5.640 -4.215 5.341 1.00 0.00 C ATOM 233 C ILE A 675 -4.256 -4.796 5.616 1.00 0.00 C ATOM 234 O ILE A 675 -4.111 -5.976 5.880 1.00 0.00 O ATOM 235 CB ILE A 675 -5.859 -4.056 3.835 1.00 0.00 C ATOM 236 CG1 ILE A 675 -4.694 -3.282 3.206 1.00 0.00 C ATOM 237 CG2 ILE A 675 -7.153 -3.289 3.595 1.00 0.00 C ATOM 238 CD1 ILE A 675 -4.922 -3.139 1.698 1.00 0.00 C ATOM 0 H ILE A 675 -5.775 -2.096 5.186 1.00 0.00 H new ATOM 0 HA ILE A 675 -6.362 -4.893 5.796 1.00 0.00 H new ATOM 0 HB ILE A 675 -5.917 -5.045 3.380 1.00 0.00 H new ATOM 0 HG12 ILE A 675 -4.609 -2.297 3.665 1.00 0.00 H new ATOM 0 HG13 ILE A 675 -3.755 -3.803 3.394 1.00 0.00 H new ATOM 0 HG21 ILE A 675 -7.314 -3.173 2.523 1.00 0.00 H new ATOM 0 HG22 ILE A 675 -7.988 -3.839 4.030 1.00 0.00 H new ATOM 0 HG23 ILE A 675 -7.085 -2.306 4.060 1.00 0.00 H new ATOM 0 HD11 ILE A 675 -4.092 -2.588 1.255 1.00 0.00 H new ATOM 0 HD12 ILE A 675 -4.985 -4.128 1.244 1.00 0.00 H new ATOM 0 HD13 ILE A 675 -5.852 -2.599 1.520 1.00 0.00 H new ATOM 250 N THR A 676 -3.226 -3.995 5.553 1.00 0.00 N ATOM 251 CA THR A 676 -1.860 -4.554 5.780 1.00 0.00 C ATOM 252 C THR A 676 -1.877 -5.476 6.995 1.00 0.00 C ATOM 253 O THR A 676 -1.131 -6.431 7.070 1.00 0.00 O ATOM 254 CB THR A 676 -0.945 -3.347 6.006 1.00 0.00 C ATOM 255 OG1 THR A 676 -1.385 -2.631 7.152 1.00 0.00 O ATOM 256 CG2 THR A 676 -0.987 -2.429 4.782 1.00 0.00 C ATOM 0 H THR A 676 -3.268 -2.995 5.358 1.00 0.00 H new ATOM 0 HA THR A 676 -1.510 -5.149 4.936 1.00 0.00 H new ATOM 0 HB THR A 676 0.077 -3.692 6.160 1.00 0.00 H new ATOM 0 HG1 THR A 676 -2.066 -1.977 6.888 1.00 0.00 H new ATOM 0 HG21 THR A 676 -0.334 -1.572 4.948 1.00 0.00 H new ATOM 0 HG22 THR A 676 -0.649 -2.978 3.903 1.00 0.00 H new ATOM 0 HG23 THR A 676 -2.008 -2.082 4.622 1.00 0.00 H new ATOM 264 N ASN A 677 -2.780 -5.254 7.905 1.00 0.00 N ATOM 265 CA ASN A 677 -2.903 -6.184 9.051 1.00 0.00 C ATOM 266 C ASN A 677 -3.312 -7.533 8.464 1.00 0.00 C ATOM 267 O ASN A 677 -2.769 -8.568 8.783 1.00 0.00 O ATOM 268 CB ASN A 677 -4.031 -5.610 9.896 1.00 0.00 C ATOM 269 CG ASN A 677 -3.672 -5.714 11.380 1.00 0.00 C ATOM 270 OD1 ASN A 677 -4.087 -6.635 12.055 1.00 0.00 O ATOM 271 ND2 ASN A 677 -2.909 -4.802 11.919 1.00 0.00 N ATOM 0 H ASN A 677 -3.434 -4.472 7.903 1.00 0.00 H new ATOM 0 HA ASN A 677 -1.995 -6.303 9.642 1.00 0.00 H new ATOM 0 HB2 ASN A 677 -4.205 -4.568 9.627 1.00 0.00 H new ATOM 0 HB3 ASN A 677 -4.957 -6.150 9.698 1.00 0.00 H new ATOM 0 HD21 ASN A 677 -2.661 -4.863 12.907 1.00 0.00 H new ATOM 0 HD22 ASN A 677 -2.560 -4.029 11.352 1.00 0.00 H new ATOM 278 N TRP A 678 -4.247 -7.488 7.549 1.00 0.00 N ATOM 279 CA TRP A 678 -4.719 -8.722 6.860 1.00 0.00 C ATOM 280 C TRP A 678 -3.536 -9.423 6.223 1.00 0.00 C ATOM 281 O TRP A 678 -3.535 -10.627 6.008 1.00 0.00 O ATOM 282 CB TRP A 678 -5.694 -8.202 5.788 1.00 0.00 C ATOM 283 CG TRP A 678 -5.024 -7.969 4.445 1.00 0.00 C ATOM 284 CD1 TRP A 678 -3.909 -7.241 4.200 1.00 0.00 C ATOM 285 CD2 TRP A 678 -5.458 -8.447 3.158 1.00 0.00 C ATOM 286 NE1 TRP A 678 -3.650 -7.241 2.850 1.00 0.00 N ATOM 287 CE2 TRP A 678 -4.582 -7.980 2.158 1.00 0.00 C ATOM 288 CE3 TRP A 678 -6.524 -9.235 2.788 1.00 0.00 C ATOM 289 CZ2 TRP A 678 -4.777 -8.296 0.813 1.00 0.00 C ATOM 290 CZ3 TRP A 678 -6.740 -9.566 1.445 1.00 0.00 C ATOM 291 CH2 TRP A 678 -5.866 -9.094 0.453 1.00 0.00 C ATOM 0 H TRP A 678 -4.710 -6.631 7.247 1.00 0.00 H new ATOM 0 HA TRP A 678 -5.193 -9.441 7.528 1.00 0.00 H new ATOM 0 HB2 TRP A 678 -6.506 -8.918 5.664 1.00 0.00 H new ATOM 0 HB3 TRP A 678 -6.141 -7.270 6.132 1.00 0.00 H new ATOM 0 HD1 TRP A 678 -3.315 -6.738 4.949 1.00 0.00 H new ATOM 0 HE1 TRP A 678 -2.866 -6.754 2.416 1.00 0.00 H new ATOM 0 HE3 TRP A 678 -7.203 -9.603 3.543 1.00 0.00 H new ATOM 0 HZ2 TRP A 678 -4.095 -7.929 0.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 678 -7.581 -10.186 1.171 1.00 0.00 H new ATOM 0 HH2 TRP A 678 -6.035 -9.346 -0.583 1.00 0.00 H new ATOM 302 N LEU A 679 -2.521 -8.675 5.926 1.00 0.00 N ATOM 303 CA LEU A 679 -1.322 -9.282 5.297 1.00 0.00 C ATOM 304 C LEU A 679 -0.815 -10.496 6.100 1.00 0.00 C ATOM 305 O LEU A 679 0.053 -11.214 5.641 1.00 0.00 O ATOM 306 CB LEU A 679 -0.269 -8.175 5.276 1.00 0.00 C ATOM 307 CG LEU A 679 0.802 -8.506 4.236 1.00 0.00 C ATOM 308 CD1 LEU A 679 0.259 -8.218 2.835 1.00 0.00 C ATOM 309 CD2 LEU A 679 2.039 -7.645 4.491 1.00 0.00 C ATOM 0 H LEU A 679 -2.467 -7.670 6.090 1.00 0.00 H new ATOM 0 HA LEU A 679 -1.547 -9.653 4.297 1.00 0.00 H new ATOM 0 HB2 LEU A 679 -0.736 -7.219 5.040 1.00 0.00 H new ATOM 0 HB3 LEU A 679 0.186 -8.073 6.261 1.00 0.00 H new ATOM 0 HG LEU A 679 1.070 -9.560 4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 679 1.022 -8.454 2.093 1.00 0.00 H new ATOM 0 HD12 LEU A 679 -0.624 -8.831 2.654 1.00 0.00 H new ATOM 0 HD13 LEU A 679 -0.008 -7.164 2.758 1.00 0.00 H new ATOM 0 HD21 LEU A 679 2.804 -7.879 3.751 1.00 0.00 H new ATOM 0 HD22 LEU A 679 1.771 -6.591 4.415 1.00 0.00 H new ATOM 0 HD23 LEU A 679 2.425 -7.850 5.489 1.00 0.00 H new ATOM 321 N TRP A 680 -1.334 -10.748 7.289 1.00 0.00 N ATOM 322 CA TRP A 680 -0.834 -11.928 8.054 1.00 0.00 C ATOM 323 C TRP A 680 -1.053 -13.217 7.259 1.00 0.00 C ATOM 324 O TRP A 680 -0.498 -14.248 7.588 1.00 0.00 O ATOM 325 CB TRP A 680 -1.586 -11.984 9.398 1.00 0.00 C ATOM 326 CG TRP A 680 -3.040 -11.649 9.256 1.00 0.00 C ATOM 327 CD1 TRP A 680 -3.636 -10.590 9.842 1.00 0.00 C ATOM 328 CD2 TRP A 680 -4.094 -12.359 8.539 1.00 0.00 C ATOM 329 NE1 TRP A 680 -4.970 -10.579 9.503 1.00 0.00 N ATOM 330 CE2 TRP A 680 -5.307 -11.652 8.705 1.00 0.00 C ATOM 331 CE3 TRP A 680 -4.116 -13.526 7.760 1.00 0.00 C ATOM 332 CZ2 TRP A 680 -6.497 -12.086 8.121 1.00 0.00 C ATOM 333 CZ3 TRP A 680 -5.311 -13.970 7.171 1.00 0.00 C ATOM 334 CH2 TRP A 680 -6.500 -13.251 7.351 1.00 0.00 C ATOM 0 H TRP A 680 -2.062 -10.199 7.745 1.00 0.00 H new ATOM 0 HA TRP A 680 0.237 -11.830 8.231 1.00 0.00 H new ATOM 0 HB2 TRP A 680 -1.486 -12.982 9.825 1.00 0.00 H new ATOM 0 HB3 TRP A 680 -1.123 -11.289 10.099 1.00 0.00 H new ATOM 0 HD1 TRP A 680 -3.145 -9.866 10.476 1.00 0.00 H new ATOM 0 HE1 TRP A 680 -5.630 -9.863 9.806 1.00 0.00 H new ATOM 0 HE3 TRP A 680 -3.206 -14.088 7.612 1.00 0.00 H new ATOM 0 HZ2 TRP A 680 -7.409 -11.525 8.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 680 -5.314 -14.871 6.576 1.00 0.00 H new ATOM 0 HH2 TRP A 680 -7.416 -13.597 6.896 1.00 0.00 H new ATOM 345 N TYR A 681 -1.852 -13.185 6.216 1.00 0.00 N ATOM 346 CA TYR A 681 -2.072 -14.443 5.439 1.00 0.00 C ATOM 347 C TYR A 681 -0.757 -14.923 4.813 1.00 0.00 C ATOM 348 O TYR A 681 -0.643 -16.054 4.383 1.00 0.00 O ATOM 349 CB TYR A 681 -3.116 -14.116 4.364 1.00 0.00 C ATOM 350 CG TYR A 681 -2.630 -13.012 3.455 1.00 0.00 C ATOM 351 CD1 TYR A 681 -1.588 -13.245 2.549 1.00 0.00 C ATOM 352 CD2 TYR A 681 -3.236 -11.754 3.511 1.00 0.00 C ATOM 353 CE1 TYR A 681 -1.153 -12.217 1.704 1.00 0.00 C ATOM 354 CE2 TYR A 681 -2.802 -10.730 2.665 1.00 0.00 C ATOM 355 CZ TYR A 681 -1.760 -10.959 1.762 1.00 0.00 C ATOM 356 OH TYR A 681 -1.334 -9.947 0.928 1.00 0.00 O ATOM 0 H TYR A 681 -2.350 -12.362 5.877 1.00 0.00 H new ATOM 0 HA TYR A 681 -2.425 -15.250 6.081 1.00 0.00 H new ATOM 0 HB2 TYR A 681 -3.329 -15.009 3.776 1.00 0.00 H new ATOM 0 HB3 TYR A 681 -4.050 -13.816 4.839 1.00 0.00 H new ATOM 0 HD1 TYR A 681 -1.120 -14.217 2.502 1.00 0.00 H new ATOM 0 HD2 TYR A 681 -4.040 -11.573 4.209 1.00 0.00 H new ATOM 0 HE1 TYR A 681 -0.348 -12.396 1.007 1.00 0.00 H new ATOM 0 HE2 TYR A 681 -3.273 -9.759 2.709 1.00 0.00 H new ATOM 0 HH TYR A 681 -1.923 -9.170 1.029 1.00 0.00 H new ATOM 366 N ILE A 682 0.242 -14.078 4.769 1.00 0.00 N ATOM 367 CA ILE A 682 1.550 -14.498 4.182 1.00 0.00 C ATOM 368 C ILE A 682 2.332 -15.328 5.208 1.00 0.00 C ATOM 369 O ILE A 682 3.067 -16.231 4.859 1.00 0.00 O ATOM 370 CB ILE A 682 2.281 -13.185 3.858 1.00 0.00 C ATOM 371 CG1 ILE A 682 1.867 -12.704 2.465 1.00 0.00 C ATOM 372 CG2 ILE A 682 3.799 -13.401 3.884 1.00 0.00 C ATOM 373 CD1 ILE A 682 1.530 -11.213 2.515 1.00 0.00 C ATOM 0 H ILE A 682 0.208 -13.118 5.113 1.00 0.00 H new ATOM 0 HA ILE A 682 1.435 -15.119 3.293 1.00 0.00 H new ATOM 0 HB ILE A 682 2.014 -12.439 4.606 1.00 0.00 H new ATOM 0 HG12 ILE A 682 2.674 -12.881 1.754 1.00 0.00 H new ATOM 0 HG13 ILE A 682 1.004 -13.271 2.115 1.00 0.00 H new ATOM 0 HG21 ILE A 682 4.304 -12.463 3.653 1.00 0.00 H new ATOM 0 HG22 ILE A 682 4.101 -13.741 4.874 1.00 0.00 H new ATOM 0 HG23 ILE A 682 4.072 -14.152 3.143 1.00 0.00 H new ATOM 0 HD11 ILE A 682 1.236 -10.873 1.522 1.00 0.00 H new ATOM 0 HD12 ILE A 682 0.709 -11.049 3.213 1.00 0.00 H new ATOM 0 HD13 ILE A 682 2.405 -10.653 2.846 1.00 0.00 H new ATOM 385 N LYS A 683 2.177 -15.025 6.470 1.00 0.00 N ATOM 386 CA LYS A 683 2.909 -15.793 7.520 1.00 0.00 C ATOM 387 C LYS A 683 2.000 -16.872 8.114 1.00 0.00 C ATOM 388 O LYS A 683 2.525 -17.855 8.609 1.00 0.00 O ATOM 389 CB LYS A 683 3.281 -14.754 8.583 1.00 0.00 C ATOM 390 CG LYS A 683 4.801 -14.719 8.764 1.00 0.00 C ATOM 391 CD LYS A 683 5.275 -13.267 8.845 1.00 0.00 C ATOM 392 CE LYS A 683 6.696 -13.158 8.283 1.00 0.00 C ATOM 393 NZ LYS A 683 6.668 -11.965 7.390 1.00 0.00 N ATOM 394 OXT LYS A 683 0.793 -16.696 8.063 1.00 0.00 O ATOM 0 H LYS A 683 1.575 -14.279 6.819 1.00 0.00 H new ATOM 0 HA LYS A 683 3.788 -16.302 7.125 1.00 0.00 H new ATOM 0 HB2 LYS A 683 2.918 -13.770 8.286 1.00 0.00 H new ATOM 0 HB3 LYS A 683 2.798 -14.999 9.529 1.00 0.00 H new ATOM 0 HG2 LYS A 683 5.082 -15.255 9.671 1.00 0.00 H new ATOM 0 HG3 LYS A 683 5.288 -15.225 7.931 1.00 0.00 H new ATOM 0 HD2 LYS A 683 4.600 -12.622 8.283 1.00 0.00 H new ATOM 0 HD3 LYS A 683 5.255 -12.925 9.880 1.00 0.00 H new ATOM 0 HE2 LYS A 683 7.428 -13.036 9.082 1.00 0.00 H new ATOM 0 HE3 LYS A 683 6.972 -14.057 7.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 683 7.608 -11.826 6.967 1.00 0.00 H new ATOM 0 HZ2 LYS A 683 5.968 -12.112 6.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 683 6.409 -11.123 7.943 1.00 0.00 H new TER 408 LYS A 683