NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
607766 | 5lfh | 34017 | cing | 1-original | 2 | MR format | nomenclature mapping |
Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 ACE 1 1H1 ACE 1 -6.755 -3.739 5.175 2 H2 ACE 1 2H1 ACE 1 -8.409 -4.316 4.856 3 H3 ACE 1 3H1 ACE 1 -7.200 -4.360 3.551 4 H ARG 2 H ARG 2 -6.196 -2.188 3.192 5 HA ARG 2 HA ARG 2 -8.418 -0.217 2.589 6 HB2 ARG 2 1HB ARG 2 -7.495 0.511 4.784 7 HB3 ARG 2 2HB ARG 2 -5.889 0.685 4.127 8 HG2 ARG 2 1HG ARG 2 -6.369 2.750 3.114 9 HG3 ARG 2 2HG ARG 2 -7.962 2.255 2.590 10 HD2 ARG 2 1HD ARG 2 -8.423 3.991 4.129 11 HD3 ARG 2 2HD ARG 2 -8.832 2.530 4.969 12 HE ARG 2 HE ARG 2 -7.075 2.908 6.574 13 HH11 ARG 2 1HH1 ARG 2 -5.021 5.592 6.883 14 HH12 ARG 2 2HH1 ARG 2 -5.787 4.127 7.644 15 HH21 ARG 2 1HH2 ARG 2 -5.461 6.141 4.871 16 HH22 ARG 2 2HH2 ARG 2 -6.613 5.087 3.913 17 H ALA 3 H ALA 3 -5.663 1.391 1.787 18 HA ALA 3 HA ALA 3 -5.620 0.313 -1.062 19 HB1 ALA 3 1HB ALA 3 -4.139 2.715 0.222 20 HB2 ALA 3 2HB ALA 3 -4.296 2.362 -1.513 21 HB3 ALA 3 3HB ALA 3 -5.735 2.802 -0.578 22 H DCY 4 H CYS 4 -3.982 -0.635 1.638 23 HA DCY 4 HA CYS 4 -1.754 -1.998 0.400 24 HB2 DCY 4 2HB CYS 4 -1.325 -1.315 3.292 25 HB3 DCY 4 1HB CYS 4 -2.967 -1.859 3.028 26 H ARG 5 H ARG 5 -1.756 1.272 1.726 27 HA ARG 5 HA ARG 5 1.141 1.762 0.899 28 HB2 ARG 5 1HB ARG 5 -1.102 3.592 1.946 29 HB3 ARG 5 2HB ARG 5 0.558 4.121 2.064 30 HG2 ARG 5 1HG ARG 5 0.849 3.747 -0.459 31 HG3 ARG 5 2HG ARG 5 -0.865 3.347 -0.548 32 HD2 ARG 5 1HD ARG 5 -1.213 5.748 0.660 33 HD3 ARG 5 2HD ARG 5 0.486 6.017 0.233 34 HE ARG 5 HE ARG 5 -1.238 5.079 -2.064 35 HH11 ARG 5 1HH1 ARG 5 -1.594 8.140 -3.471 36 HH12 ARG 5 2HH1 ARG 5 -1.879 6.346 -3.562 37 HH21 ARG 5 1HH2 ARG 5 -0.604 9.011 -1.800 38 HH22 ARG 5 2HH2 ARG 5 -0.058 7.923 -0.436 39 H PHE 6 H PHE 6 -0.677 1.816 3.959 40 HA PHE 6 HA PHE 6 1.954 1.956 5.523 41 HB2 PHE 6 1HB PHE 6 -0.891 2.365 6.628 42 HB3 PHE 6 2HB PHE 6 0.605 2.631 7.473 43 HD1 PHE 6 1HD PHE 6 -1.803 4.108 5.165 44 HD2 PHE 6 2HD PHE 6 2.209 4.522 6.657 45 HE1 PHE 6 1HE PHE 6 -1.682 6.387 4.233 46 HE2 PHE 6 2HE PHE 6 2.310 6.800 5.728 47 HZ PHE 6 HZ PHE 6 0.373 7.732 4.509 48 H PHE 7 H PHE 7 -1.047 -0.012 5.511 49 HA PHE 7 HA PHE 7 0.148 -2.023 7.388 50 HB2 PHE 7 1HB PHE 7 -2.491 -2.335 5.900 51 HB3 PHE 7 2HB PHE 7 -2.037 -3.025 7.427 52 HD1 PHE 7 1HD PHE 7 -1.083 -0.382 8.873 53 HD2 PHE 7 2HD PHE 7 -4.549 -1.306 6.494 54 HE1 PHE 7 1HE PHE 7 -2.300 1.489 9.902 55 HE2 PHE 7 2HE PHE 7 -5.759 0.548 7.554 56 HZ PHE 7 HZ PHE 7 -4.633 1.963 9.248 57 H CYS 8 H CYS 8 1.462 -1.824 4.736 58 HA CYS 8 HA CYS 8 1.268 -4.749 3.768 59 HB2 CYS 8 1HB CYS 8 1.756 -2.127 2.215 60 HB3 CYS 8 2HB CYS 8 2.533 -3.595 1.655 Start of MODEL 2 1 H1 ACE 1 1H1 ACE 1 -7.007 -4.279 3.584 2 H2 ACE 1 2H1 ACE 1 -7.071 -3.741 5.292 3 H3 ACE 1 3H1 ACE 1 -8.526 -4.390 4.499 4 H ARG 2 H ARG 2 -6.169 -2.149 3.284 5 HA ARG 2 HA ARG 2 -8.341 -0.044 2.768 6 HB2 ARG 2 1HB ARG 2 -7.033 0.439 4.932 7 HB3 ARG 2 2HB ARG 2 -5.573 0.550 3.992 8 HG2 ARG 2 1HG ARG 2 -6.019 2.782 4.090 9 HG3 ARG 2 2HG ARG 2 -6.975 2.527 2.657 10 HD2 ARG 2 1HD ARG 2 -8.065 2.567 5.553 11 HD3 ARG 2 2HD ARG 2 -8.036 3.954 4.450 12 HE ARG 2 HE ARG 2 -9.444 1.804 3.071 13 HH11 ARG 2 1HH1 ARG 2 -12.585 2.593 4.081 14 HH12 ARG 2 2HH1 ARG 2 -11.508 1.685 2.929 15 HH21 ARG 2 1HH2 ARG 2 -11.766 3.797 5.640 16 HH22 ARG 2 2HH2 ARG 2 -9.946 3.907 5.791 17 H ALA 3 H ALA 3 -5.517 1.336 1.816 18 HA ALA 3 HA ALA 3 -5.635 0.240 -1.044 19 HB1 ALA 3 1HB ALA 3 -4.159 2.690 0.159 20 HB2 ALA 3 2HB ALA 3 -4.304 2.288 -1.564 21 HB3 ALA 3 3HB ALA 3 -5.751 2.738 -0.647 22 H DCY 4 H CYS 4 -3.981 -0.701 1.624 23 HA DCY 4 HA CYS 4 -1.719 -2.023 0.405 24 HB2 DCY 4 2HB CYS 4 -1.277 -1.335 3.280 25 HB3 DCY 4 1HB CYS 4 -2.932 -1.847 3.051 26 H ARG 5 H ARG 5 -1.780 1.247 1.745 27 HA ARG 5 HA ARG 5 1.103 1.788 0.905 28 HB2 ARG 5 1HB ARG 5 -1.165 3.580 1.961 29 HB3 ARG 5 2HB ARG 5 0.485 4.127 2.107 30 HG2 ARG 5 1HG ARG 5 0.816 3.792 -0.416 31 HG3 ARG 5 2HG ARG 5 -0.889 3.363 -0.534 32 HD2 ARG 5 1HD ARG 5 -1.289 5.747 0.700 33 HD3 ARG 5 2HD ARG 5 0.410 6.049 0.286 34 HE ARG 5 HE ARG 5 -1.292 5.099 -2.025 35 HH11 ARG 5 1HH1 ARG 5 -1.671 8.162 -3.423 36 HH12 ARG 5 2HH1 ARG 5 -1.936 6.364 -3.521 37 HH21 ARG 5 1HH2 ARG 5 -0.701 9.036 -1.740 38 HH22 ARG 5 2HH2 ARG 5 -0.152 7.947 -0.377 39 H PHE 6 H PHE 6 -0.694 1.884 3.988 40 HA PHE 6 HA PHE 6 1.948 1.952 5.517 41 HB2 PHE 6 1HB PHE 6 -0.877 2.343 6.673 42 HB3 PHE 6 2HB PHE 6 0.635 2.619 7.488 43 HD1 PHE 6 1HD PHE 6 -1.885 4.139 5.389 44 HD2 PHE 6 2HD PHE 6 2.257 4.473 6.498 45 HE1 PHE 6 1HE PHE 6 -1.812 6.417 4.460 46 HE2 PHE 6 2HE PHE 6 2.313 6.753 5.565 47 HZ PHE 6 HZ PHE 6 0.286 7.724 4.537 48 H PHE 7 H PHE 7 -1.046 -0.025 5.516 49 HA PHE 7 HA PHE 7 0.162 -2.034 7.381 50 HB2 PHE 7 1HB PHE 7 -2.468 -2.369 5.882 51 HB3 PHE 7 2HB PHE 7 -2.009 -3.067 7.407 52 HD1 PHE 7 1HD PHE 7 -4.551 -1.407 6.513 53 HD2 PHE 7 2HD PHE 7 -1.075 -0.385 8.838 54 HE1 PHE 7 1HE PHE 7 -5.784 0.440 7.570 55 HE2 PHE 7 2HE PHE 7 -2.317 1.472 9.862 56 HZ PHE 7 HZ PHE 7 -4.667 1.895 9.225 57 H CYS 8 H CYS 8 1.396 -1.801 4.632 58 HA CYS 8 HA CYS 8 1.312 -4.772 3.782 59 HB2 CYS 8 1HB CYS 8 1.787 -2.195 2.149 60 HB3 CYS 8 2HB CYS 8 2.534 -3.699 1.642 Start of MODEL 3 1 H1 ACE 1 1H1 ACE 1 -6.619 -4.066 4.102 2 H2 ACE 1 2H1 ACE 1 -7.728 -3.847 5.480 3 H3 ACE 1 3H1 ACE 1 -8.340 -4.492 3.940 4 H ARG 2 H ARG 2 -6.184 -2.179 3.226 5 HA ARG 2 HA ARG 2 -8.341 -0.062 2.730 6 HB2 ARG 2 1HB ARG 2 -7.001 0.428 4.890 7 HB3 ARG 2 2HB ARG 2 -5.563 0.559 3.923 8 HG2 ARG 2 1HG ARG 2 -6.021 2.788 3.945 9 HG3 ARG 2 2HG ARG 2 -7.101 2.495 2.609 10 HD2 ARG 2 1HD ARG 2 -7.911 2.585 5.591 11 HD3 ARG 2 2HD ARG 2 -8.040 3.936 4.452 12 HE ARG 2 HE ARG 2 -9.502 1.771 3.221 13 HH11 ARG 2 1HH1 ARG 2 -12.531 2.242 4.668 14 HH12 ARG 2 2HH1 ARG 2 -11.548 1.490 3.335 15 HH21 ARG 2 1HH2 ARG 2 -11.608 3.423 6.185 16 HH22 ARG 2 2HH2 ARG 2 -9.797 3.680 6.109 17 H ALA 3 H ALA 3 -5.627 1.396 1.731 18 HA ALA 3 HA ALA 3 -5.650 0.239 -1.098 19 HB1 ALA 3 1HB ALA 3 -5.767 2.734 -0.750 20 HB2 ALA 3 2HB ALA 3 -4.214 2.703 0.132 21 HB3 ALA 3 3HB ALA 3 -4.277 2.281 -1.592 22 H DCY 4 H CYS 4 -4.015 -0.615 1.640 23 HA DCY 4 HA CYS 4 -1.790 -2.010 0.427 24 HB2 DCY 4 2HB CYS 4 -1.412 -1.285 3.326 25 HB3 DCY 4 1HB CYS 4 -3.026 -1.890 3.022 26 H ARG 5 H ARG 5 -1.778 1.262 1.768 27 HA ARG 5 HA ARG 5 1.105 1.746 0.900 28 HB2 ARG 5 1HB ARG 5 -1.119 3.582 1.979 29 HB3 ARG 5 2HB ARG 5 0.541 4.110 2.057 30 HG2 ARG 5 1HG ARG 5 0.784 3.720 -0.467 31 HG3 ARG 5 2HG ARG 5 -0.930 3.308 -0.522 32 HD2 ARG 5 1HD ARG 5 -1.286 5.712 0.655 33 HD3 ARG 5 2HD ARG 5 0.412 5.996 0.226 34 HE ARG 5 HE ARG 5 -1.303 5.024 -2.064 35 HH11 ARG 5 1HH1 ARG 5 -1.687 8.072 -3.495 36 HH12 ARG 5 2HH1 ARG 5 -1.955 6.274 -3.573 37 HH21 ARG 5 1HH2 ARG 5 -0.709 8.964 -1.827 38 HH22 ARG 5 2HH2 ARG 5 -0.155 7.891 -0.456 39 H PHE 6 H PHE 6 -0.655 1.763 3.990 40 HA PHE 6 HA PHE 6 2.006 1.905 5.509 41 HB2 PHE 6 1HB PHE 6 -0.808 2.340 6.676 42 HB3 PHE 6 2HB PHE 6 0.714 2.635 7.466 43 HD1 PHE 6 1HD PHE 6 -1.843 4.114 5.392 44 HD2 PHE 6 2HD PHE 6 2.329 4.457 6.384 45 HE1 PHE 6 1HE PHE 6 -1.789 6.374 4.416 46 HE2 PHE 6 2HE PHE 6 2.365 6.718 5.404 47 HZ PHE 6 HZ PHE 6 0.313 7.676 4.411 48 H PHE 7 H PHE 7 -1.037 0.027 5.640 49 HA PHE 7 HA PHE 7 0.054 -2.049 7.432 50 HB2 PHE 7 1HB PHE 7 -2.460 -2.347 5.695 51 HB3 PHE 7 2HB PHE 7 -2.120 -3.106 7.215 52 HD1 PHE 7 1HD PHE 7 -3.522 -0.152 5.596 53 HD2 PHE 7 2HD PHE 7 -2.170 -1.650 9.395 54 HE1 PHE 7 1HE PHE 7 -4.589 1.752 6.734 55 HE2 PHE 7 2HE PHE 7 -3.265 0.253 10.520 56 HZ PHE 7 HZ PHE 7 -4.456 1.962 9.192 57 H CYS 8 H CYS 8 1.330 -1.754 4.609 58 HA CYS 8 HA CYS 8 1.338 -4.717 3.744 59 HB2 CYS 8 1HB CYS 8 1.753 -2.072 2.195 60 HB3 CYS 8 2HB CYS 8 2.526 -3.532 1.620 Start of MODEL 4 1 H1 ACE 1 1H1 ACE 1 -6.597 -4.086 4.087 2 H2 ACE 1 2H1 ACE 1 -7.605 -3.833 5.539 3 H3 ACE 1 3H1 ACE 1 -8.325 -4.514 4.061 4 H ARG 2 H ARG 2 -6.208 -2.192 3.193 5 HA ARG 2 HA ARG 2 -8.420 -0.177 2.622 6 HB2 ARG 2 1HB ARG 2 -7.374 0.484 4.812 7 HB3 ARG 2 2HB ARG 2 -5.804 0.608 4.071 8 HG2 ARG 2 1HG ARG 2 -6.193 2.765 3.395 9 HG3 ARG 2 2HG ARG 2 -7.644 2.320 2.528 10 HD2 ARG 2 1HD ARG 2 -8.359 3.976 4.097 11 HD3 ARG 2 2HD ARG 2 -9.001 2.455 4.646 12 HE ARG 2 HE ARG 2 -7.703 2.594 6.657 13 HH11 ARG 2 1HH1 ARG 2 -5.525 4.984 7.692 14 HH12 ARG 2 2HH1 ARG 2 -6.600 3.573 8.107 15 HH21 ARG 2 1HH2 ARG 2 -5.410 5.722 5.696 16 HH22 ARG 2 2HH2 ARG 2 -6.410 4.896 4.402 17 H ALA 3 H ALA 3 -5.685 1.390 1.759 18 HA ALA 3 HA ALA 3 -5.633 0.275 -1.076 19 HB1 ALA 3 1HB ALA 3 -5.776 2.764 -0.647 20 HB2 ALA 3 2HB ALA 3 -4.201 2.715 0.195 21 HB3 ALA 3 3HB ALA 3 -4.306 2.335 -1.537 22 H DCY 4 H CYS 4 -3.987 -0.613 1.647 23 HA DCY 4 HA CYS 4 -1.768 -1.983 0.401 24 HB2 DCY 4 2HB CYS 4 -1.357 -1.307 3.304 25 HB3 DCY 4 1HB CYS 4 -2.983 -1.882 3.013 26 H ARG 5 H ARG 5 -1.752 1.288 1.718 27 HA ARG 5 HA ARG 5 1.145 1.760 0.892 28 HB2 ARG 5 1HB ARG 5 -1.076 3.601 1.971 29 HB3 ARG 5 2HB ARG 5 0.587 4.125 2.027 30 HG2 ARG 5 1HG ARG 5 0.794 3.719 -0.501 31 HG3 ARG 5 2HG ARG 5 -0.925 3.331 -0.529 32 HD2 ARG 5 1HD ARG 5 -1.232 5.739 0.651 33 HD3 ARG 5 2HD ARG 5 0.463 6.000 0.201 34 HE ARG 5 HE ARG 5 -1.287 5.058 -2.072 35 HH11 ARG 5 1HH1 ARG 5 -1.665 8.119 -3.479 36 HH12 ARG 5 2HH1 ARG 5 -1.948 6.325 -3.564 37 HH21 ARG 5 1HH2 ARG 5 -0.658 8.993 -1.818 38 HH22 ARG 5 2HH2 ARG 5 -0.095 7.906 -0.460 39 H PHE 6 H PHE 6 -0.642 1.672 3.949 40 HA PHE 6 HA PHE 6 1.989 1.935 5.520 41 HB2 PHE 6 1HB PHE 6 -0.872 2.335 6.599 42 HB3 PHE 6 2HB PHE 6 0.614 2.613 7.459 43 HD1 PHE 6 1HD PHE 6 2.157 4.558 6.766 44 HD2 PHE 6 2HD PHE 6 -1.731 4.019 5.009 45 HE1 PHE 6 1HE PHE 6 2.242 6.844 5.853 46 HE2 PHE 6 2HE PHE 6 -1.625 6.304 4.093 47 HZ PHE 6 HZ PHE 6 0.362 7.717 4.508 48 H PHE 7 H PHE 7 -1.045 0.035 5.657 49 HA PHE 7 HA PHE 7 0.069 -2.034 7.437 50 HB2 PHE 7 1HB PHE 7 -2.465 -2.354 5.737 51 HB3 PHE 7 2HB PHE 7 -2.107 -3.086 7.266 52 HD1 PHE 7 1HD PHE 7 -3.580 -0.202 5.615 53 HD2 PHE 7 2HD PHE 7 -2.082 -1.551 9.415 54 HE1 PHE 7 1HE PHE 7 -4.621 1.731 6.717 55 HE2 PHE 7 2HE PHE 7 -3.152 0.381 10.510 56 HZ PHE 7 HZ PHE 7 -4.401 2.033 9.169 57 H CYS 8 H CYS 8 1.302 -1.757 4.571 58 HA CYS 8 HA CYS 8 1.280 -4.729 3.750 59 HB2 CYS 8 1HB CYS 8 1.816 -2.144 2.153 60 HB3 CYS 8 2HB CYS 8 2.549 -3.656 1.642 Start of MODEL 5 1 H1 ACE 1 1H1 ACE 1 -6.888 -4.250 3.683 2 H2 ACE 1 2H1 ACE 1 -7.186 -3.753 5.377 3 H3 ACE 1 3H1 ACE 1 -8.506 -4.431 4.394 4 H ARG 2 H ARG 2 -6.175 -2.179 3.243 5 HA ARG 2 HA ARG 2 -8.349 -0.089 2.700 6 HB2 ARG 2 1HB ARG 2 -7.100 0.441 4.880 7 HB3 ARG 2 2HB ARG 2 -5.615 0.556 3.984 8 HG2 ARG 2 1HG ARG 2 -6.021 2.772 3.792 9 HG3 ARG 2 2HG ARG 2 -7.227 2.449 2.580 10 HD2 ARG 2 1HD ARG 2 -7.803 2.644 5.617 11 HD3 ARG 2 2HD ARG 2 -7.922 3.992 4.470 12 HE ARG 2 HE ARG 2 -9.550 1.808 3.411 13 HH11 ARG 2 1HH1 ARG 2 -12.506 2.796 4.749 14 HH12 ARG 2 2HH1 ARG 2 -11.617 1.805 3.508 15 HH21 ARG 2 1HH2 ARG 2 -11.447 4.004 6.155 16 HH22 ARG 2 2HH2 ARG 2 -9.620 4.032 6.081 17 H ALA 3 H ALA 3 -5.629 1.399 1.757 18 HA ALA 3 HA ALA 3 -5.618 0.273 -1.080 19 HB1 ALA 3 1HB ALA 3 -4.226 2.321 -1.523 20 HB2 ALA 3 2HB ALA 3 -5.740 2.754 -0.712 21 HB3 ALA 3 3HB ALA 3 -4.208 2.722 0.207 22 H DCY 4 H CYS 4 -3.992 -0.616 1.661 23 HA DCY 4 HA CYS 4 -1.755 -2.001 0.436 24 HB2 DCY 4 2HB CYS 4 -1.363 -1.312 3.333 25 HB3 DCY 4 1HB CYS 4 -2.991 -1.883 3.046 26 H ARG 5 H ARG 5 -1.804 1.259 1.768 27 HA ARG 5 HA ARG 5 1.045 1.792 0.857 28 HB2 ARG 5 1HB ARG 5 -1.417 3.435 1.195 29 HB3 ARG 5 2HB ARG 5 -0.182 4.112 2.201 30 HG2 ARG 5 1HG ARG 5 1.419 4.114 0.214 31 HG3 ARG 5 2HG ARG 5 0.137 3.537 -0.823 32 HD2 ARG 5 1HD ARG 5 -0.321 6.088 0.876 33 HD3 ARG 5 2HD ARG 5 0.766 6.163 -0.513 34 HE ARG 5 HE ARG 5 -1.725 4.914 -1.412 35 HH11 ARG 5 1HH1 ARG 5 -2.949 7.762 -2.823 36 HH12 ARG 5 2HH1 ARG 5 -2.970 5.945 -2.739 37 HH21 ARG 5 1HH2 ARG 5 -1.643 8.912 -1.599 38 HH22 ARG 5 2HH2 ARG 5 -0.533 8.032 -0.441 39 H PHE 6 H PHE 6 -0.451 1.123 3.805 40 HA PHE 6 HA PHE 6 2.038 1.793 5.455 41 HB2 PHE 6 1HB PHE 6 0.151 2.386 7.361 42 HB3 PHE 6 2HB PHE 6 1.009 3.531 6.404 43 HD1 PHE 6 1HD PHE 6 -2.287 1.704 6.566 44 HD2 PHE 6 2HD PHE 6 -0.144 5.047 4.930 45 HE1 PHE 6 1HE PHE 6 -4.376 2.575 5.602 46 HE2 PHE 6 2HE PHE 6 -2.237 5.916 3.973 47 HZ PHE 6 HZ PHE 6 -4.352 4.682 4.289 48 H PHE 7 H PHE 7 -1.086 -0.004 5.664 49 HA PHE 7 HA PHE 7 0.112 -2.071 7.443 50 HB2 PHE 7 1HB PHE 7 -2.488 -2.388 5.879 51 HB3 PHE 7 2HB PHE 7 -2.054 -3.132 7.387 52 HD1 PHE 7 1HD PHE 7 -1.223 -0.730 9.096 53 HD2 PHE 7 2HD PHE 7 -4.485 -1.207 6.327 54 HE1 PHE 7 1HE PHE 7 -2.443 1.098 10.200 55 HE2 PHE 7 2HE PHE 7 -5.696 0.610 7.459 56 HZ PHE 7 HZ PHE 7 -4.671 1.779 9.381 57 H CYS 8 H CYS 8 1.400 -1.790 4.716 58 HA CYS 8 HA CYS 8 1.293 -4.727 3.775 59 HB2 CYS 8 1HB CYS 8 1.780 -2.111 2.211 60 HB3 CYS 8 2HB CYS 8 2.542 -3.597 1.668 Start of MODEL 6 1 H1 ACE 1 1H1 ACE 1 -8.494 -4.419 4.487 2 H2 ACE 1 2H1 ACE 1 -6.966 -4.293 3.588 3 H3 ACE 1 3H1 ACE 1 -7.052 -3.759 5.297 4 H ARG 2 H ARG 2 -6.160 -2.170 3.258 5 HA ARG 2 HA ARG 2 -8.350 -0.098 2.707 6 HB2 ARG 2 1HB ARG 2 -7.105 0.440 4.892 7 HB3 ARG 2 2HB ARG 2 -5.624 0.571 3.990 8 HG2 ARG 2 1HG ARG 2 -6.073 2.790 3.874 9 HG3 ARG 2 2HG ARG 2 -7.190 2.457 2.582 10 HD2 ARG 2 1HD ARG 2 -7.960 2.621 5.578 11 HD3 ARG 2 2HD ARG 2 -8.037 3.965 4.425 12 HE ARG 2 HE ARG 2 -9.555 1.671 3.347 13 HH11 ARG 2 1HH1 ARG 2 -12.605 2.779 4.335 14 HH12 ARG 2 2HH1 ARG 2 -11.623 1.672 3.275 15 HH21 ARG 2 1HH2 ARG 2 -11.659 4.124 5.694 16 HH22 ARG 2 2HH2 ARG 2 -9.832 4.147 5.771 17 H ALA 3 H ALA 3 -5.590 1.375 1.789 18 HA ALA 3 HA ALA 3 -5.617 0.277 -1.063 19 HB1 ALA 3 1HB ALA 3 -4.267 2.331 -1.527 20 HB2 ALA 3 2HB ALA 3 -5.739 2.767 -0.642 21 HB3 ALA 3 3HB ALA 3 -4.169 2.712 0.208 22 H DCY 4 H CYS 4 -4.000 -0.668 1.637 23 HA DCY 4 HA CYS 4 -1.726 -2.006 0.451 24 HB2 DCY 4 2HB CYS 4 -1.298 -1.296 3.321 25 HB3 DCY 4 1HB CYS 4 -2.958 -1.795 3.091 26 H ARG 5 H ARG 5 -1.817 1.263 1.774 27 HA ARG 5 HA ARG 5 1.027 1.822 0.855 28 HB2 ARG 5 1HB ARG 5 -1.434 3.448 1.167 29 HB3 ARG 5 2HB ARG 5 -0.239 4.118 2.228 30 HG2 ARG 5 1HG ARG 5 1.427 4.162 0.288 31 HG3 ARG 5 2HG ARG 5 0.176 3.597 -0.796 32 HD2 ARG 5 1HD ARG 5 -0.292 6.134 0.926 33 HD3 ARG 5 2HD ARG 5 0.778 6.203 -0.479 34 HE ARG 5 HE ARG 5 -1.757 4.965 -1.308 35 HH11 ARG 5 1HH1 ARG 5 -2.932 7.800 -2.788 36 HH12 ARG 5 2HH1 ARG 5 -3.005 5.987 -2.641 37 HH21 ARG 5 1HH2 ARG 5 -1.563 8.950 -1.635 38 HH22 ARG 5 2HH2 ARG 5 -0.455 8.075 -0.471 39 H PHE 6 H PHE 6 -0.508 1.220 3.823 40 HA PHE 6 HA PHE 6 2.012 1.838 5.455 41 HB2 PHE 6 1HB PHE 6 0.115 2.357 7.383 42 HB3 PHE 6 2HB PHE 6 0.971 3.533 6.464 43 HD1 PHE 6 1HD PHE 6 -2.312 1.684 6.559 44 HD2 PHE 6 2HD PHE 6 -0.183 5.079 5.014 45 HE1 PHE 6 1HE PHE 6 -4.399 2.553 5.594 46 HE2 PHE 6 2HE PHE 6 -2.276 5.948 4.053 47 HZ PHE 6 HZ PHE 6 -4.382 4.687 4.320 48 H PHE 7 H PHE 7 -1.087 -0.001 5.661 49 HA PHE 7 HA PHE 7 0.133 -2.059 7.428 50 HB2 PHE 7 1HB PHE 7 -2.473 -2.392 5.874 51 HB3 PHE 7 2HB PHE 7 -2.029 -3.130 7.382 52 HD1 PHE 7 1HD PHE 7 -1.206 -0.705 9.074 53 HD2 PHE 7 2HD PHE 7 -4.484 -1.246 6.338 54 HE1 PHE 7 1HE PHE 7 -2.444 1.109 10.182 55 HE2 PHE 7 2HE PHE 7 -5.715 0.557 7.471 56 HZ PHE 7 HZ PHE 7 -4.691 1.749 9.379 57 H CYS 8 H CYS 8 1.417 -1.795 4.691 58 HA CYS 8 HA CYS 8 1.272 -4.745 3.779 59 HB2 CYS 8 1HB CYS 8 1.727 -2.160 2.179 60 HB3 CYS 8 2HB CYS 8 2.480 -3.650 1.640 Start of MODEL 7 1 H1 ACE 1 1H1 ACE 1 -7.048 -4.690 4.600 2 H2 ACE 1 2H1 ACE 1 -5.794 -4.558 3.347 3 H3 ACE 1 3H1 ACE 1 -5.657 -3.613 4.860 4 H ARG 2 H ARG 2 -5.736 -1.635 3.957 5 HA ARG 2 HA ARG 2 -8.344 -0.670 2.659 6 HB2 ARG 2 1HB ARG 2 -6.264 0.579 4.519 7 HB3 ARG 2 2HB ARG 2 -7.020 1.661 3.406 8 HG2 ARG 2 1HG ARG 2 -8.671 -0.159 5.249 9 HG3 ARG 2 2HG ARG 2 -8.106 1.427 5.712 10 HD2 ARG 2 1HD ARG 2 -10.063 0.780 3.417 11 HD3 ARG 2 2HD ARG 2 -10.492 1.526 4.926 12 HE ARG 2 HE ARG 2 -9.387 2.890 2.527 13 HH11 ARG 2 1HH1 ARG 2 -8.793 5.889 3.990 14 HH12 ARG 2 2HH1 ARG 2 -8.927 4.906 2.466 15 HH21 ARG 2 1HH2 ARG 2 -9.103 4.999 5.907 16 HH22 ARG 2 2HH2 ARG 2 -9.510 3.215 5.975 17 H ALA 3 H ALA 3 -5.735 1.454 1.977 18 HA ALA 3 HA ALA 3 -5.671 0.682 -0.958 19 HB1 ALA 3 1HB ALA 3 -5.685 3.104 -0.226 20 HB2 ALA 3 2HB ALA 3 -4.138 2.861 0.635 21 HB3 ALA 3 3HB ALA 3 -4.215 2.706 -1.131 22 H DCY 4 H CYS 4 -4.134 -0.599 1.667 23 HA DCY 4 HA CYS 4 -1.966 -2.004 0.458 24 HB2 DCY 4 2HB CYS 4 -1.506 -1.258 3.346 25 HB3 DCY 4 1HB CYS 4 -3.155 -1.776 3.078 26 H ARG 5 H ARG 5 -1.798 1.275 1.706 27 HA ARG 5 HA ARG 5 1.068 1.638 0.750 28 HB2 ARG 5 1HB ARG 5 -1.320 3.446 1.363 29 HB3 ARG 5 2HB ARG 5 0.159 4.094 1.924 30 HG2 ARG 5 1HG ARG 5 0.842 3.246 -0.755 31 HG3 ARG 5 2HG ARG 5 -0.813 3.763 -0.871 32 HD2 ARG 5 1HD ARG 5 0.549 5.694 -1.346 33 HD3 ARG 5 2HD ARG 5 -0.156 5.999 0.256 34 HE ARG 5 HE ARG 5 2.345 4.656 0.778 35 HH11 ARG 5 1HH1 ARG 5 4.515 7.264 0.665 36 HH12 ARG 5 2HH1 ARG 5 4.176 5.541 1.149 37 HH21 ARG 5 1HH2 ARG 5 3.028 8.435 -0.329 38 HH22 ARG 5 2HH2 ARG 5 1.406 7.665 -0.683 39 H PHE 6 H PHE 6 -0.320 0.997 3.709 40 HA PHE 6 HA PHE 6 2.157 1.730 5.323 41 HB2 PHE 6 1HB PHE 6 0.397 2.615 7.181 42 HB3 PHE 6 2HB PHE 6 1.217 3.628 6.056 43 HD1 PHE 6 1HD PHE 6 -2.119 1.990 6.679 44 HD2 PHE 6 2HD PHE 6 0.026 4.967 4.444 45 HE1 PHE 6 1HE PHE 6 -4.242 2.843 5.762 46 HE2 PHE 6 2HE PHE 6 -2.099 5.820 3.544 47 HZ PHE 6 HZ PHE 6 -4.234 4.754 4.185 48 H PHE 7 H PHE 7 -1.088 0.172 5.677 49 HA PHE 7 HA PHE 7 0.040 -1.919 7.494 50 HB2 PHE 7 1HB PHE 7 -2.643 -2.061 6.043 51 HB3 PHE 7 2HB PHE 7 -2.199 -2.842 7.531 52 HD1 PHE 7 1HD PHE 7 -4.530 -0.747 6.602 53 HD2 PHE 7 2HD PHE 7 -1.096 -0.502 9.185 54 HE1 PHE 7 1HE PHE 7 -5.548 1.147 7.797 55 HE2 PHE 7 2HE PHE 7 -2.123 1.401 10.353 56 HZ PHE 7 HZ PHE 7 -4.342 2.236 9.657 57 H CYS 8 H CYS 8 1.314 -1.811 4.815 58 HA CYS 8 HA CYS 8 0.977 -4.741 3.905 59 HB2 CYS 8 1HB CYS 8 1.547 -2.176 2.291 60 HB3 CYS 8 2HB CYS 8 2.292 -3.672 1.764 Start of MODEL 8 1 H1 ACE 1 1H1 ACE 1 -5.315 -4.041 3.655 2 H2 ACE 1 2H1 ACE 1 -6.212 -3.769 5.186 3 H3 ACE 1 3H1 ACE 1 -6.820 -4.930 3.985 4 H ARG 2 H ARG 2 -5.700 -1.612 3.951 5 HA ARG 2 HA ARG 2 -8.307 -0.695 2.637 6 HB2 ARG 2 1HB ARG 2 -6.333 0.645 4.525 7 HB3 ARG 2 2HB ARG 2 -7.103 1.696 3.378 8 HG2 ARG 2 1HG ARG 2 -8.861 -0.218 5.007 9 HG3 ARG 2 2HG ARG 2 -8.218 1.226 5.742 10 HD2 ARG 2 1HD ARG 2 -10.510 1.690 4.906 11 HD3 ARG 2 2HD ARG 2 -9.319 2.725 4.178 12 HE ARG 2 HE ARG 2 -9.810 1.855 2.006 13 HH11 ARG 2 1HH1 ARG 2 -11.678 -0.782 1.003 14 HH12 ARG 2 2HH1 ARG 2 -10.680 0.670 0.555 15 HH21 ARG 2 1HH2 ARG 2 -11.954 -1.347 3.040 16 HH22 ARG 2 2HH2 ARG 2 -11.168 -0.323 4.338 17 H ALA 3 H ALA 3 -5.709 1.458 1.963 18 HA ALA 3 HA ALA 3 -5.647 0.641 -0.965 19 HB1 ALA 3 1HB ALA 3 -5.665 3.068 -0.306 20 HB2 ALA 3 2HB ALA 3 -4.147 2.856 0.610 21 HB3 ALA 3 3HB ALA 3 -4.166 2.660 -1.154 22 H DCY 4 H CYS 4 -4.120 -0.608 1.683 23 HA DCY 4 HA CYS 4 -1.918 -2.012 0.509 24 HB2 DCY 4 2HB CYS 4 -1.429 -1.265 3.366 25 HB3 DCY 4 1HB CYS 4 -3.109 -1.684 3.156 26 H ARG 5 H ARG 5 -1.834 1.292 1.682 27 HA ARG 5 HA ARG 5 1.026 1.710 0.753 28 HB2 ARG 5 1HB ARG 5 -1.396 3.466 1.384 29 HB3 ARG 5 2HB ARG 5 0.067 4.139 1.951 30 HG2 ARG 5 1HG ARG 5 0.755 3.310 -0.743 31 HG3 ARG 5 2HG ARG 5 -0.903 3.822 -0.842 32 HD2 ARG 5 1HD ARG 5 0.449 5.759 -1.312 33 HD3 ARG 5 2HD ARG 5 -0.247 6.050 0.296 34 HE ARG 5 HE ARG 5 2.255 4.718 0.809 35 HH11 ARG 5 1HH1 ARG 5 4.432 7.321 0.665 36 HH12 ARG 5 2HH1 ARG 5 4.092 5.602 1.164 37 HH21 ARG 5 1HH2 ARG 5 2.941 8.488 -0.331 38 HH22 ARG 5 2HH2 ARG 5 1.314 7.718 -0.668 39 H PHE 6 H PHE 6 -0.372 1.064 3.707 40 HA PHE 6 HA PHE 6 2.104 1.810 5.330 41 HB2 PHE 6 1HB PHE 6 0.249 2.548 7.202 42 HB3 PHE 6 2HB PHE 6 1.104 3.625 6.167 43 HD1 PHE 6 1HD PHE 6 -0.071 5.129 4.718 44 HD2 PHE 6 2HD PHE 6 -2.206 1.812 6.418 45 HE1 PHE 6 1HE PHE 6 -2.174 5.988 3.771 46 HE2 PHE 6 2HE PHE 6 -4.301 2.666 5.447 47 HZ PHE 6 HZ PHE 6 -4.286 4.753 4.114 48 H PHE 7 H PHE 7 -1.083 0.145 5.652 49 HA PHE 7 HA PHE 7 0.080 -1.908 7.481 50 HB2 PHE 7 1HB PHE 7 -2.612 -2.098 6.052 51 HB3 PHE 7 2HB PHE 7 -2.154 -2.838 7.555 52 HD1 PHE 7 1HD PHE 7 -4.537 -0.846 6.625 53 HD2 PHE 7 2HD PHE 7 -1.049 -0.397 9.109 54 HE1 PHE 7 1HE PHE 7 -5.577 1.072 7.760 55 HE2 PHE 7 2HE PHE 7 -2.102 1.528 10.220 56 HZ PHE 7 HZ PHE 7 -4.358 2.273 9.543 57 H CYS 8 H CYS 8 1.300 -1.840 4.734 58 HA CYS 8 HA CYS 8 0.948 -4.805 3.940 59 HB2 CYS 8 1HB CYS 8 1.549 -2.329 2.213 60 HB3 CYS 8 2HB CYS 8 2.208 -3.885 1.742 Start of MODEL 9 1 H1 ACE 1 1H1 ACE 1 -6.984 -4.499 4.813 2 H2 ACE 1 2H1 ACE 1 -5.981 -4.693 3.360 3 H3 ACE 1 3H1 ACE 1 -5.459 -3.589 4.659 4 H ARG 2 H ARG 2 -5.791 -1.570 4.040 5 HA ARG 2 HA ARG 2 -8.364 -0.669 2.641 6 HB2 ARG 2 1HB ARG 2 -6.274 0.702 4.421 7 HB3 ARG 2 2HB ARG 2 -7.176 1.696 3.323 8 HG2 ARG 2 1HG ARG 2 -8.624 -0.205 5.250 9 HG3 ARG 2 2HG ARG 2 -8.102 1.381 5.756 10 HD2 ARG 2 1HD ARG 2 -10.026 0.871 3.379 11 HD3 ARG 2 2HD ARG 2 -10.529 1.271 5.029 12 HE ARG 2 HE ARG 2 -8.625 3.320 4.151 13 HH11 ARG 2 1HH1 ARG 2 -10.868 5.546 2.920 14 HH12 ARG 2 2HH1 ARG 2 -9.170 5.198 3.471 15 HH21 ARG 2 1HH2 ARG 2 -12.363 4.023 2.935 16 HH22 ARG 2 2HH2 ARG 2 -11.899 2.349 3.508 17 H ALA 3 H ALA 3 -5.754 1.460 1.956 18 HA ALA 3 HA ALA 3 -5.660 0.648 -0.964 19 HB1 ALA 3 1HB ALA 3 -5.689 3.072 -0.262 20 HB2 ALA 3 2HB ALA 3 -4.157 2.850 0.629 21 HB3 ALA 3 3HB ALA 3 -4.202 2.679 -1.138 22 H DCY 4 H CYS 4 -4.123 -0.616 1.671 23 HA DCY 4 HA CYS 4 -1.934 -2.002 0.467 24 HB2 DCY 4 2HB CYS 4 -1.470 -1.280 3.350 25 HB3 DCY 4 1HB CYS 4 -3.128 -1.771 3.096 26 H ARG 5 H ARG 5 -1.815 1.281 1.698 27 HA ARG 5 HA ARG 5 1.046 1.683 0.754 28 HB2 ARG 5 1HB ARG 5 -1.364 3.454 1.386 29 HB3 ARG 5 2HB ARG 5 0.105 4.118 1.950 30 HG2 ARG 5 1HG ARG 5 0.792 3.294 -0.740 31 HG3 ARG 5 2HG ARG 5 -0.868 3.800 -0.844 32 HD2 ARG 5 1HD ARG 5 0.478 5.743 -1.310 33 HD3 ARG 5 2HD ARG 5 -0.221 6.031 0.297 34 HE ARG 5 HE ARG 5 2.287 4.705 0.806 35 HH11 ARG 5 1HH1 ARG 5 4.449 7.321 0.679 36 HH12 ARG 5 2HH1 ARG 5 4.119 5.598 1.166 37 HH21 ARG 5 1HH2 ARG 5 2.952 8.487 -0.309 38 HH22 ARG 5 2HH2 ARG 5 1.331 7.710 -0.652 39 H PHE 6 H PHE 6 -0.321 1.003 3.709 40 HA PHE 6 HA PHE 6 2.152 1.747 5.323 41 HB2 PHE 6 1HB PHE 6 0.367 2.581 7.194 42 HB3 PHE 6 2HB PHE 6 1.198 3.617 6.100 43 HD1 PHE 6 1HD PHE 6 0.013 5.020 4.545 44 HD2 PHE 6 2HD PHE 6 -2.131 1.920 6.606 45 HE1 PHE 6 1HE PHE 6 -2.108 5.877 3.636 46 HE2 PHE 6 2HE PHE 6 -4.249 2.773 5.676 47 HZ PHE 6 HZ PHE 6 -4.238 4.748 4.181 48 H PHE 7 H PHE 7 -1.079 0.168 5.688 49 HA PHE 7 HA PHE 7 0.050 -1.924 7.489 50 HB2 PHE 7 1HB PHE 7 -2.624 -2.080 6.021 51 HB3 PHE 7 2HB PHE 7 -2.184 -2.859 7.512 52 HD1 PHE 7 1HD PHE 7 -1.114 -0.547 9.196 53 HD2 PHE 7 2HD PHE 7 -4.503 -0.745 6.549 54 HE1 PHE 7 1HE PHE 7 -2.153 1.353 10.363 55 HE2 PHE 7 2HE PHE 7 -5.533 1.144 7.744 56 HZ PHE 7 HZ PHE 7 -4.352 2.208 9.637 57 H CYS 8 H CYS 8 1.267 -1.801 4.724 58 HA CYS 8 HA CYS 8 0.971 -4.765 3.908 59 HB2 CYS 8 1HB CYS 8 1.606 -2.265 2.224 60 HB3 CYS 8 2HB CYS 8 2.287 -3.812 1.756 Start of MODEL 10 1 H1 ACE 1 1H1 ACE 1 -5.352 -4.097 3.566 2 H2 ACE 1 2H1 ACE 1 -6.109 -3.657 5.132 3 H3 ACE 1 3H1 ACE 1 -6.860 -4.884 4.087 4 H ARG 2 H ARG 2 -5.785 -1.560 3.998 5 HA ARG 2 HA ARG 2 -8.358 -0.681 2.560 6 HB2 ARG 2 1HB ARG 2 -6.338 0.757 4.381 7 HB3 ARG 2 2HB ARG 2 -7.371 1.684 3.339 8 HG2 ARG 2 1HG ARG 2 -8.938 -0.386 4.843 9 HG3 ARG 2 2HG ARG 2 -8.041 0.643 5.918 10 HD2 ARG 2 1HD ARG 2 -9.764 1.852 3.644 11 HD3 ARG 2 2HD ARG 2 -10.528 1.331 5.111 12 HE ARG 2 HE ARG 2 -8.742 3.740 4.794 13 HH11 ARG 2 1HH1 ARG 2 -9.102 4.709 8.030 14 HH12 ARG 2 2HH1 ARG 2 -8.557 5.118 6.343 15 HH21 ARG 2 1HH2 ARG 2 -9.961 2.812 8.488 16 HH22 ARG 2 2HH2 ARG 2 -10.125 1.590 7.136 17 H ALA 3 H ALA 3 -5.730 1.494 2.044 18 HA ALA 3 HA ALA 3 -5.596 0.835 -0.905 19 HB1 ALA 3 1HB ALA 3 -4.033 2.878 0.831 20 HB2 ALA 3 2HB ALA 3 -4.063 2.814 -0.945 21 HB3 ALA 3 3HB ALA 3 -5.545 3.208 -0.058 22 H DCY 4 H CYS 4 -4.171 -0.718 1.615 23 HA DCY 4 HA CYS 4 -2.008 -2.085 0.360 24 HB2 DCY 4 2HB CYS 4 -1.664 -1.477 3.319 25 HB3 DCY 4 1HB CYS 4 -3.243 -2.110 2.910 26 H ARG 5 H ARG 5 -1.801 1.079 1.855 27 HA ARG 5 HA ARG 5 1.067 1.415 0.878 28 HB2 ARG 5 1HB ARG 5 -1.253 3.170 0.804 29 HB3 ARG 5 2HB ARG 5 -0.190 3.891 1.977 30 HG2 ARG 5 1HG ARG 5 1.722 3.657 0.212 31 HG3 ARG 5 2HG ARG 5 0.505 3.186 -0.956 32 HD2 ARG 5 1HD ARG 5 0.432 5.838 0.656 33 HD3 ARG 5 2HD ARG 5 1.264 5.668 -0.895 34 HE ARG 5 HE ARG 5 -1.391 4.753 -1.445 35 HH11 ARG 5 1HH1 ARG 5 -2.722 7.752 -2.366 36 HH12 ARG 5 2HH1 ARG 5 -2.790 5.935 -2.457 37 HH21 ARG 5 1HH2 ARG 5 -1.207 8.748 -1.254 38 HH22 ARG 5 2HH2 ARG 5 0.043 7.736 -0.382 39 H PHE 6 H PHE 6 -0.724 2.148 3.893 40 HA PHE 6 HA PHE 6 1.915 2.126 5.449 41 HB2 PHE 6 1HB PHE 6 -0.847 3.019 6.463 42 HB3 PHE 6 2HB PHE 6 0.686 3.267 7.244 43 HD1 PHE 6 1HD PHE 6 -1.680 4.714 4.946 44 HD2 PHE 6 2HD PHE 6 2.509 4.719 5.920 45 HE1 PHE 6 1HE PHE 6 -1.358 6.735 3.579 46 HE2 PHE 6 2HE PHE 6 2.816 6.743 4.550 47 HZ PHE 6 HZ PHE 6 0.891 7.745 3.366 48 H PHE 7 H PHE 7 -0.284 -0.205 4.724 49 HA PHE 7 HA PHE 7 0.271 -1.800 7.299 50 HB2 PHE 7 1HB PHE 7 -2.487 -1.786 5.932 51 HB3 PHE 7 2HB PHE 7 -2.057 -2.593 7.406 52 HD1 PHE 7 1HD PHE 7 -3.353 0.471 5.998 53 HD2 PHE 7 2HD PHE 7 -1.390 -1.089 9.491 54 HE1 PHE 7 1HE PHE 7 -3.979 2.492 7.259 55 HE2 PHE 7 2HE PHE 7 -2.025 0.939 10.740 56 HZ PHE 7 HZ PHE 7 -3.307 2.735 9.626 57 H CYS 8 H CYS 8 1.713 -2.082 4.923 58 HA CYS 8 HA CYS 8 0.834 -4.811 3.784 59 HB2 CYS 8 1HB CYS 8 1.528 -2.198 2.402 60 HB3 CYS 8 2HB CYS 8 2.408 -3.570 1.765
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