# Number of dimensions 3 #INAME 1 H1 #INAME 2 C13 #INAME 3 H1 1 7.180 131.899 4.856 0 U -1.075e+03 0.00e+00 - 0 1700 1701 1356 0 # 47 PHE HD 2 7.180 131.899 2.398 0 U -2.562e+03 0.00e+00 - 0 1700 1701 1442 0 # 47 PHE HD 3 6.772 130.366 7.151 0 U -2.615e+03 0.00e+00 - 0 1697 1696 1694 0 # 36 PHE HE 4 7.151 131.659 2.884 0 U -3.004e+03 0.00e+00 - 0 1694 1695 1439 0 # 36 PHE HD 5 7.151 131.659 9.276 0 U -8.621e+02 0.00e+00 - 0 1694 1695 7 0 # 36 PHE HD 6 6.730 118.142 6.910 0 U -1.793e+04 0.00e+00 - 0 1673 1672 1670 0 # 18 TYR HE 7 7.152 132.575 2.044 0 U -5.264e+02 0.00e+00 - 0 0 0 0 0 # 3 PHE HD 8 6.386 132.812 0.406 0 U -1.171e+03 0.00e+00 - 0 1674 1675 1554 0 # 17 TYR HD 9 6.494 117.290 0.631 0 U -2.619e+03 0.00e+00 - 0 0 0 0 0 # 17 TYR HE 10 6.494 117.290 2.857 0 U -6.363e+02 0.00e+00 - 0 1677 1676 1441 0 # 17 TYR HE 11 6.494 117.290 4.077 0 U -4.817e+02 0.00e+00 - 0 0 0 0 0 # 17 TYR HE 12 6.494 117.290 7.470 0 U -8.872e+02 0.00e+00 - 0 1677 1676 1682 0 # 17 TYR HE 13 6.730 118.142 0.228 0 U -7.667e+02 0.00e+00 - 0 1673 1672 1487 0 # 18 TYR HE 14 6.730 118.142 2.237 0 U -5.988e+02 0.00e+00 - 0 1673 1672 1368 0 # 18 TYR HE 15 6.730 118.142 2.819 0 U -1.331e+03 0.00e+00 - 0 1673 1672 1490 0 # 18 TYR HE 16 6.730 118.142 4.532 0 U -3.550e+03 0.00e+00 - 0 1673 1672 1361 0 # 18 TYR HE 17 6.950 130.850 3.925 0 U -7.768e+02 0.00e+00 - 0 1702 1703 1353 0 # 20 PHE HD 18 6.950 130.850 8.948 0 U -1.357e+03 0.00e+00 - 0 1702 1703 47 0 # 20 PHE HD 19 7.151 131.659 1.687 0 U -6.242e+02 0.00e+00 - 0 1694 1695 1388 0 # 36 PHE HD 20 7.151 131.659 4.610 0 U -5.945e+02 0.00e+00 - 0 1694 1695 1377 0 # 36 PHE HD 21 6.772 130.366 -0.111 0 U -8.773e+02 0.00e+00 - 0 1697 1696 1527 0 # 36 PHE HE 22 6.772 130.366 0.634 0 U -1.301e+03 0.00e+00 - 0 1697 1696 1555 0 # 36 PHE HE 23 7.463 114.640 7.059 0 U -4.726e+03 0.00e+00 - 0 1682 1683 1685 0 # 41 TRP HZ2 24 6.772 130.366 7.401 0 U -1.389e+03 0.00e+00 - 0 1697 1696 1709 0 # 36 PHE HE 25 6.829 128.479 0.418 0 U -2.595e+03 0.00e+00 - 0 1699 1698 1475 0 # 36 PHE HZ 26 6.910 133.015 2.685 0 U -1.107e+03 0.00e+00 - 0 1670 1671 1444 0 # 18 TYR HD 27 7.504 120.810 2.734 0 U -1.488e+03 0.00e+00 - 0 0 0 0 0 # 41 TRP HE3 28 6.910 133.015 3.829 0 U -5.832e+02 0.00e+00 - 0 1670 1671 1414 0 # 18 TYR HD 29 7.504 120.810 8.749 0 U -6.604e+02 0.00e+00 - 0 1707 1706 65 0 # 41 TRP HE3 30 6.910 133.015 6.730 0 U -4.783e+03 0.00e+00 - 0 0 0 0 0 # 18 TYR HD 31 7.059 123.844 2.897 0 U -4.711e+02 0.00e+00 - 0 1685 1684 1439 0 # 41 TRP HH2 32 7.059 123.844 6.487 0 U -7.095e+02 0.00e+00 - 0 1685 1684 1677 0 # 41 TRP HH2 33 7.027 121.204 2.925 0 U -6.604e+02 0.00e+00 - 0 1687 1686 1439 0 # 41 TRP HZ3 34 7.180 131.899 0.342 0 U -7.527e+02 0.00e+00 - 0 0 0 0 0 # 47 PHE HD 35 7.180 131.899 1.835 0 U -7.266e+02 0.00e+00 - 0 1700 1701 1382 0 # 47 PHE HD 36 7.393 131.232 1.710 0 U -1.219e+03 0.00e+00 - 0 1709 1708 1388 0 # 47 PHE HE 37 7.393 131.232 6.795 0 U -1.747e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HE 38 7.092 129.538 0.923 0 U -4.874e+02 0.00e+00 - 0 1711 1710 1473 0 # 47 PHE HZ 39 7.092 129.538 2.833 0 U -1.642e+03 0.00e+00 - 0 1711 1710 1441 0 # 47 PHE HZ 40 7.092 129.538 6.406 0 U -5.463e+02 0.00e+00 - 0 1711 1710 1674 0 # 47 PHE HZ 41 7.059 123.844 7.472 0 U -4.345e+03 0.00e+00 - 0 1685 1684 1682 0 # 41 TRP HH2 42 7.152 132.575 2.901 0 U -1.586e+03 0.00e+00 - 0 1688 1689 1622 0 # 3 PHE HD 43 7.180 131.899 8.910 0 U -5.463e+02 0.00e+00 - 0 1700 1701 39 0 # 47 PHE HD 44 6.772 130.366 0.402 0 U -1.329e+03 0.00e+00 - 0 1697 1696 1475 0 # 36 PHE HE 45 6.950 130.850 3.388 0 U -6.895e+02 0.00e+00 - 0 1702 1703 1415 0 # 20 PHE HD 46 6.772 130.366 2.686 0 U -6.764e+02 0.00e+00 - 0 1697 1696 1445 0 # 36 PHE HE 47 7.151 131.659 5.149 0 U -3.265e+03 0.00e+00 - 0 1694 1695 1351 0 # 36 PHE HD 48 7.151 131.659 3.477 0 U -3.430e+03 0.00e+00 - 0 1694 1695 1410 0 # 36 PHE HD 49 7.151 131.659 6.772 0 U -4.527e+03 0.00e+00 - 0 1694 1695 1697 0 # 36 PHE HD 50 6.829 128.479 7.112 0 U -1.383e+03 0.00e+00 - 0 0 0 0 0 # 36 PHE HZ 51 7.504 120.810 7.046 0 U -4.175e+03 0.00e+00 - 0 1707 1706 1687 0 # 41 TRP HE3 52 7.463 114.640 1.533 0 U -7.507e+02 0.00e+00 - 0 1682 1683 1425 0 # 41 TRP HZ2 53 7.059 123.844 3.500 0 U -6.272e+02 0.00e+00 - 0 1685 1684 1410 0 # 41 TRP HH2 54 7.152 132.575 5.014 0 U -6.995e+02 0.00e+00 - 0 1688 1689 1619 0 # 3 PHE HD 55 7.027 121.204 7.504 0 U -3.004e+03 0.00e+00 - 0 1687 1686 1707 0 # 41 TRP HZ3 56 7.152 132.575 3.082 0 U -2.530e+03 0.00e+00 - 0 1688 1689 1621 0 # 3 PHE HD 57 7.152 132.575 3.797 0 U -7.537e+02 0.00e+00 - 0 1688 1689 1458 0 # 3 PHE HD 58 6.386 132.812 0.624 0 U -8.450e+02 0.00e+00 - 0 0 0 0 0 # 17 TYR HD 59 6.494 117.290 0.396 0 U -2.036e+03 0.00e+00 - 0 1677 1676 1554 0 # 17 TYR HE 60 6.494 117.290 1.672 0 U -4.860e+02 0.00e+00 - 0 1677 1676 1388 0 # 17 TYR HE 61 7.312 127.764 3.477 0 U -7.547e+02 0.00e+00 - 0 1678 1679 1652 0 # 41 TRP HD1 62 6.910 133.015 3.989 0 U -1.476e+03 0.00e+00 - 0 1670 1671 1360 0 # 18 TYR HD 63 6.730 118.142 0.700 0 U -2.351e+03 0.00e+00 - 0 1673 1672 1480 0 # 18 TYR HE 64 7.312 127.764 4.734 0 U -5.704e+02 0.00e+00 - 0 1678 1679 1646 0 # 41 TRP HD1 65 6.730 118.142 4.008 0 U -6.094e+02 0.00e+00 - 0 1673 1672 1360 0 # 18 TYR HE 66 6.730 118.142 4.762 0 U -2.711e+03 0.00e+00 - 0 0 0 0 0 # 18 TYR HE 67 6.950 130.850 4.355 0 U -5.626e+02 0.00e+00 - 0 1702 1703 1365 0 # 20 PHE HD 68 7.151 131.659 0.639 0 U -2.795e+03 0.00e+00 - 0 1694 1695 1555 0 # 36 PHE HD 69 7.151 131.659 2.676 0 U -8.460e+02 0.00e+00 - 0 1694 1695 1445 0 # 36 PHE HD 70 7.151 131.659 8.873 0 U -6.774e+02 0.00e+00 - 0 1694 1695 69 0 # 36 PHE HD 71 7.504 120.810 3.493 0 U -7.818e+02 0.00e+00 - 0 1707 1706 1652 0 # 41 TRP HE3 72 6.772 130.366 1.693 0 U -1.854e+03 0.00e+00 - 0 1697 1696 1388 0 # 36 PHE HE 73 6.772 130.366 3.403 0 U -8.149e+02 0.00e+00 - 0 0 0 0 0 # 36 PHE HE 74 6.829 128.479 -0.087 0 U -7.567e+02 0.00e+00 - 0 1699 1698 1527 0 # 36 PHE HZ 75 6.829 128.479 1.800 0 U -6.312e+02 0.00e+00 - 0 1699 1698 1382 0 # 36 PHE HZ 76 6.829 128.479 7.404 0 U -1.412e+03 0.00e+00 - 0 1699 1698 1709 0 # 36 PHE HZ 77 7.504 120.810 4.838 0 U -8.099e+02 0.00e+00 - 0 1707 1706 1349 0 # 41 TRP HE3 78 7.504 120.810 7.936 0 U -6.192e+02 0.00e+00 - 0 0 0 0 0 # 41 TRP HE3 79 7.463 114.640 1.385 0 U -5.044e+02 0.00e+00 - 0 1682 1683 1541 0 # 41 TRP HZ2 80 7.463 114.640 1.679 0 U -9.568e+02 0.00e+00 - 0 1682 1683 1543 0 # 41 TRP HZ2 81 7.092 129.538 7.393 0 U -4.771e+03 0.00e+00 - 0 1711 1710 1709 0 # 47 PHE HZ 82 7.059 123.844 8.573 0 U -5.973e+02 0.00e+00 - 0 0 0 0 0 # 41 TRP HH2 83 7.027 121.204 3.469 0 U -7.617e+02 0.00e+00 - 0 1687 1686 1410 0 # 41 TRP HZ3 84 7.180 131.899 0.729 0 U -3.097e+03 0.00e+00 - 0 1700 1701 1526 0 # 47 PHE HD 85 7.393 131.232 0.410 0 U -1.228e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HE 86 7.393 131.232 1.829 0 U -1.029e+03 0.00e+00 - 0 1709 1708 1382 0 # 47 PHE HE 87 7.092 129.538 0.415 0 U -2.062e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HZ 88 7.092 129.538 1.714 0 U -9.369e+02 0.00e+00 - 0 1711 1710 1388 0 # 47 PHE HZ 89 7.092 129.538 6.793 0 U -1.775e+03 0.00e+00 - 0 0 0 0 0 # 47 PHE HZ 90 7.312 127.764 3.245 0 U -1.685e+03 0.00e+00 - 0 1678 1679 1653 0 # 41 TRP HD1 91 7.249 131.108 6.950 0 U -1.652e+04 0.00e+00 - 0 1705 1704 1702 0 # 20 PHE HE 92 7.463 114.640 10.159 0 U -1.369e+03 0.00e+00 - 0 1682 1683 1680 0 # 41 TRP HZ2 93 6.730 118.142 2.656 0 U -6.533e+02 0.00e+00 - 0 1673 1672 1444 0 # 18 TYR HE 94 6.950 130.850 7.249 0 U -1.875e+04 0.00e+00 - 0 1702 1703 1705 0 # 20 PHE HD 95 6.494 117.290 7.072 0 U -1.795e+03 0.00e+00 - 0 1677 1676 1685 0 # 17 TYR HE 96 6.386 132.812 2.814 0 U -2.787e+03 0.00e+00 - 0 1674 1675 1441 0 # 17 TYR HD 97 6.386 132.812 3.917 0 U -7.657e+02 0.00e+00 - 0 1674 1675 1353 0 # 17 TYR HD 98 7.312 127.764 10.159 0 U -3.510e+03 0.00e+00 - 0 1678 1679 1680 0 # 41 TRP HD1 99 6.950 130.850 2.660 0 U -1.259e+03 0.00e+00 - 0 1702 1703 1445 0 # 20 PHE HD 100 6.950 130.850 7.526 0 U -5.009e+02 0.00e+00 - 0 1702 1703 77 0