*HEADER HELICASE ACTIVATOR 27-JUN-08 SMS20027 *TITLE BROME MOSAIC VIRUS PROTEIN 1A HELIX A BOUND TO SDS MICELLE *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: REPLICATION PROTEIN 1A; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: UNP RESIDUES 392-409; *COMPND 5 SYNONYM: ATP-DEPENDENT HELICASE, METHYLTRANSFERASE; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 ORGANISM_SCIENTIFIC: BROME MOSAIC VIRUS; *SOURCE 4 ORGANISM_COMMON: BMV; *SOURCE 5 ORGANISM_TAXID: 12302; *SOURCE 6 OTHER_DETAILS: SYNTHESIZED ON AN APPLIED BIOSYSTEMS 432A SYNTHESIZER *SOURCE 7 USING STANDARD FMOC CHEMISTRY WITH HBTU/HOBT COUPLING *KEYWDS AMPHIPATHIC HELIX, SDS MICELLE, HELICASE ACTIVATOR *EXPDTA SOLUTION NMR *NUMMDL 20 *AUTHOR L.LIU, W.M.WESTLER, X.WANG, A.DIAZ, P.AHLQUIST 16 LEU H 18 ALA H 5.50 #SUP 2.35 16 LEU QD1 18 ALA H 5.50 #SUP 2.06 2 ALA H 3 PHE H 4.43 #SUP 3.91 1 VAL HB 2 ALA H 4.77 #SUP 3.50 4 ALA H 5 LEU H 4.03 #SUP 3.65 3 PHE HB3 4 ALA H 4.67 #SUP 3.90 5 LEU HA 7 LEU H 4.03 #SUP 2.24 7 LEU H 7 LEU HB2 3.94 #SUP 4.01 12 LYS H 13 TYR H 4.33 #SUP 5.44 12 LYS QE 13 TYR H 4.29 #SUP 5.48 13 TYR H 14 GLU QB 5.18 #SUP 1.51 12 LYS H 14 GLU H 4.08 #SUP 3.12 12 LYS H 12 LYS QE 5.50 #SUP 5.67 11 GLN HB2 12 LYS H 4.29 #SUP 5.46 5 LEU HA 9 LEU H 4.40 #SUP 1.85 6 THR HA 9 LEU H 4.75 #SUP 1.97 9 LEU H 9 LEU QD2 5.50 #SUP 3.82 5 LEU H 5 LEU HB3 3.81 #SUP 4.08 16 LEU H 17 THR H 3.97 #SUP 3.54 15 LYS H 16 LEU H 3.79 #SUP 5.03 12 LYS HA 15 LYS H 3.97 #SUP 1.83 14 GLU QB 15 LYS H 3.51 #SUP 3.28 15 LYS H 16 LEU HB2 5.39 #SUP 2.30 14 GLU H 15 LYS H 4.45 #SUP 3.35 14 GLU H 15 LYS HA 5.11 #SUP 2.33 12 LYS QE 14 GLU H 5.06 #SUP 3.06 7 LEU H 8 ASN H 4.19 #SUP 4.47 5 LEU HA 8 ASN H 4.73 #SUP 3.52 8 ASN H 9 LEU HB3 5.99 #SUP 3.03 3 PHE H 4 ALA H 4.88 #SUP 3.19 3 PHE H 3 PHE HB3 4.08 #SUP 4.15 11 GLN H 12 LYS H 4.25 #SUP 4.61 11 GLN H 11 GLN HB3 4.14 #SUP 3.51 6 THR H 9 LEU H 5.50 #SUP 2.94 6 THR H 8 ASN H 4.71 #SUP 4.18 6 THR H 7 LEU HB2 5.41 #SUP 2.84 16 LEU HB3 17 THR H 5.18 #SUP 3.39 6 THR HB 7 LEU H 4.95 #SUP 2.82 10 TYR HA 13 TYR HB2 4.36 #SUP 0.75 13 TYR HA 16 LEU H 4.15 #SUP 1.03 12 LYS QE 13 TYR HA 3.84 #SUP 5.36 17 THR HA 17 THR QG2 3.62 #SUP 2.57 1 VAL HA 2 ALA H 3.02 #SUP 4.54 1 VAL HA 1 VAL QG1 4.06 #SUP 3.64 1 VAL HA 3 PHE H 5.06 #SUP 1.70 12 LYS HA 12 LYS HG3 3.63 #SUP 3.62 3 PHE HA 4 ALA H 3.24 #SUP 3.43 2 ALA QB 3 PHE HA 5.22 #SUP 2.76 9 LEU HA 9 LEU QD1 4.15 #SUP 3.84 1 VAL QG1 7 LEU HA 5.00 #SUP 2.80 5 LEU HA 8 ASN HB2 4.64 #SUP 1.23 5 LEU HA 5 LEU QD1 4.17 #SUP 3.67 16 LEU HB3 16 LEU QD1 3.92 #SUP 2.95 16 LEU H 16 LEU HB3 3.50 #SUP 5.06 16 LEU HB3 18 ALA HA 4.06 #SUP 1.26 16 LEU H 16 LEU HB2 3.87 #SUP 4.96 16 LEU HB2 18 ALA HA 4.05 #SUP 0.75 16 LEU HB2 16 LEU QD1 4.00 #SUP 2.86 9 LEU H 9 LEU HB3 3.62 #SUP 4.24 9 LEU HB3 9 LEU QD1 4.05 #SUP 4.81 4 ALA HA 7 LEU HB3 4.28 #SUP 2.49 1 VAL QG1 7 LEU HB3 5.60 #SUP 4.12 7 LEU HB3 8 ASN H 5.06 #SUP 3.39 7 LEU H 7 LEU HB3 4.04 #SUP 3.65 5 LEU H 5 LEU HB2 3.49 #SUP 3.84 4 ALA HA 7 LEU HB2 4.61 #SUP 1.23 5 LEU HB2 5 LEU QD2 3.56 #SUP 2.59 9 LEU HB2 9 LEU QD1 3.91 #SUP 3.66 9 LEU H 9 LEU HB2 3.94 #SUP 3.99 7 LEU HB2 8 ASN H 4.83 #SUP 4.00 3 PHE H 3 PHE HB2 4.13 #SUP 3.42 10 TYR HA 13 TYR HB3 4.50 #SUP 0.75 13 TYR H 13 TYR HB3 3.81 #SUP 3.18 12 LYS QE 13 TYR HB3 4.81 #SUP 3.79 13 TYR HB2 14 GLU H 3.93 #SUP 1.84 8 ASN H 8 ASN HB3 3.76 #SUP 3.76 8 ASN H 8 ASN HB2 4.04 #SUP 3.56 12 LYS HG2 15 LYS HB3 5.12 #SUP 3.11 15 LYS HB3 16 LEU H 4.01 #SUP 4.04 12 LYS HA 15 LYS HB3 4.33 #SUP 3.20 15 LYS H 15 LYS HB2 3.53 #SUP 3.00 15 LYS HB2 16 LEU H 4.02 #SUP 3.13 12 LYS H 12 LYS QB 4.10 #SUP 5.23 12 LYS QB 13 TYR H 4.58 #SUP 4.64 9 LEU HA 12 LYS QD 4.08 #SUP 1.80 12 LYS HG2 12 LYS QD 2.82 #SUP 4.21 12 LYS QD 16 LEU QD1 4.00 #SUP 0.53 12 LYS QB 12 LYS QD 3.39 #SUP 4.62 12 LYS H 12 LYS QD 4.76 #SUP 4.65 14 GLU QB 15 LYS HA 3.98 #SUP 1.86 14 GLU H 14 GLU QB 3.72 #SUP 3.72 11 GLN HB3 12 LYS H 4.74 #SUP 4.61 8 ASN HA 11 GLN HB2 5.44 #SUP 0.64 11 GLN H 11 GLN HB2 4.08 #SUP 3.51 11 GLN HA 14 GLU QB 4.81 #SUP 0.71 12 LYS HG2 16 LEU H 5.05 #SUP 4.10 12 LYS HG2 13 TYR HA 4.37 #SUP 3.30 16 LEU H 16 LEU QD2 4.69 #SUP 5.45 12 LYS HG2 16 LEU QD2 3.90 #SUP 2.95 6 THR QG2 9 LEU QD2 5.38 #SUP 2.18 15 LYS HB3 16 LEU QD2 5.09 #SUP 1.68 12 LYS QB 16 LEU QD2 5.37 #SUP 0.75 5 LEU HB2 5 LEU QD1 3.34 #SUP 2.73 9 LEU QD1 10 TYR H 5.10 #SUP 4.87 16 LEU H 16 LEU QD1 4.27 #SUP 5.31 9 LEU QD1 10 TYR HA 4.91 #SUP 2.68 5 LEU QD2 6 THR QG2 5.24 #SUP 3.52 6 THR H 6 THR QG2 3.79 #SUP 3.12 5 LEU HB3 6 THR QG2 4.60 #SUP 3.04 1 VAL HA 1 VAL QG2 4.06 #SUP 2.80 1 VAL QG1 2 ALA H 4.60 #SUP 4.51 1 VAL QG1 7 LEU HB2 5.44 #SUP 2.99 4 ALA H 4 ALA QB 3.38 #SUP 3.96 4 ALA QB 5 LEU H 3.83 #SUP 4.33 18 ALA H 18 ALA QB 3.44 #SUP 1.64 4 ALA QB 5 LEU HB3 5.37 #SUP 3.03 2 ALA H 2 ALA QB 3.69 #SUP 4.23 2 ALA QB 3 PHE H 4.27 #SUP 4.02 1 VAL QG1 2 ALA QB 5.19 #SUP 2.72 6 THR O 10 TYR H 2.00 6 THR O 10 TYR N 3.00 7 LEU O 11 GLN H 2.00 7 LEU O 11 GLN N 3.00 8 ASN O 12 LYS H 2.00 8 ASN O 12 LYS N 3.00 9 LEU O 13 TYR H 2.00 9 LEU O 13 TYR N 3.00 10 TYR O 14 GLU H 2.00 10 TYR O 14 GLU N 3.00 11 GLN O 15 LYS H 2.00 11 GLN O 15 LYS N 3.00 12 LYS O 16 LEU H 2.00 12 LYS O 16 LEU N 3.00 1 VAL CHI1 -315.0 -45.0 1 VAL CHI1 -195.0 85.0 1 VAL CHI1 -95.0 205.0 1 VAL PSI 5.0 195.0 2 ALA PHI -315.0 -45.0 2 ALA PHI -185.0 75.0 2 ALA PSI -85.0 205.0 3 PHE PHI -315.0 -45.0 3 PHE PHI -185.0 75.0 3 PHE CHI1 -335.0 -25.0 3 PHE CHI1 -205.0 95.0 3 PHE PSI -25.0 195.0 4 ALA PHI -315.0 -45.0 4 ALA PHI -185.0 75.0 4 ALA PSI -85.0 155.0 5 LEU PHI -315.0 -45.0 5 LEU PHI -185.0 65.0 5 LEU CHI1 -355.0 -5.0 5 LEU CHI1 -225.0 105.0 5 LEU PSI -85.0 205.0 6 THR PHI -315.0 -45.0 6 THR PHI -185.0 75.0 6 THR CHI1 -215.0 95.0 6 THR CHI1 -75.0 205.0 6 THR PSI -85.0 195.0 7 LEU PHI -315.0 -45.0 7 LEU PHI -185.0 75.0 7 LEU CHI1 -225.0 105.0 7 LEU PSI -85.0 205.0 8 ASN PHI -315.0 -45.0 8 ASN PHI -185.0 75.0 8 ASN CHI1 -225.0 115.0 8 ASN PSI -85.0 205.0 9 LEU PHI -315.0 -45.0 9 LEU PHI -185.0 75.0 9 LEU CHI1 -225.0 105.0 9 LEU PSI -85.0 205.0 10 TYR PHI -315.0 -45.0 10 TYR PHI -185.0 75.0 10 TYR CHI1 -335.0 -25.0 10 TYR CHI1 -205.0 95.0 10 TYR PSI -85.0 195.0 11 GLN PHI -305.0 -45.0 11 GLN PHI -185.0 75.0 11 GLN CHI1 -335.0 -25.0 11 GLN CHI1 -205.0 95.0 11 GLN PSI -275.0 25.0 11 GLN PSI -85.0 195.0 12 LYS PHI -315.0 -45.0 12 LYS PHI -185.0 75.0 12 LYS CHI1 -335.0 -25.0 12 LYS CHI1 -205.0 95.0 12 LYS PSI -85.0 195.0 13 TYR PHI -315.0 -45.0 13 TYR PHI -185.0 75.0 13 TYR CHI1 -335.0 -25.0 13 TYR CHI1 -205.0 95.0 13 TYR PSI -245.0 5.0 13 TYR PSI -85.0 195.0 14 GLU PHI -315.0 -45.0 14 GLU PHI -185.0 75.0 14 GLU CHI1 -335.0 -25.0 14 GLU CHI1 -205.0 95.0 14 GLU PSI -85.0 195.0 15 LYS PHI -305.0 -45.0 15 LYS PHI -185.0 75.0 15 LYS CHI1 -335.0 -25.0 15 LYS CHI1 -205.0 95.0 15 LYS PSI -85.0 25.0 16 LEU PHI -315.0 -45.0 16 LEU PHI -185.0 75.0 16 LEU CHI1 -225.0 105.0 16 LEU PSI -85.0 145.0 17 THR PHI -315.0 -45.0 17 THR PHI -185.0 75.0 17 THR CHI1 -215.0 95.0 17 THR CHI1 -75.0 205.0 17 THR PSI -85.0 195.0 18 ALA PHI -315.0 -45.0 18 ALA PHI -185.0 75.0 6 THR PHI -120.0 80.0 6 THR PSI -100.0 60.0 7 LEU PHI -120.0 80.0 7 LEU PSI -100.0 60.0 8 ASN PHI -120.0 -20.0 8 ASN PSI -100.0 0.0 9 LEU PHI -120.0 -20.0 9 LEU PSI -100.0 0.0 10 TYR PHI -120.0 -20.0 10 TYR PSI -100.0 0.0 11 GLN PHI -120.0 -20.0 11 GLN PSI -100.0 0.0 13 TYR PHI -120.0 -20.0 13 TYR PSI -100.0 0.0 16 LEU PHI -120.0 80.0 16 LEU PSI -100.0 60.0 4 ALA PHI -90.7 -43.1 4 ALA PSI -67.5 -3.2 5 LEU PHI -114.3 -33.7 5 LEU PSI -90.2 38.0 6 THR PHI -87.1 -45.0 6 THR PSI -62.4 -3.4 8 ASN PHI -75.2 -50.7 8 ASN PSI -58.0 -29.3 9 LEU PHI -76.7 -52.9 9 LEU PSI -48.6 -28.6 10 TYR PHI -72.7 -52.7 10 TYR PSI -55.4 -28.8 11 GLN PHI -73.7 -53.7 11 GLN PSI -53.1 -26.1 12 LYS PHI -73.8 -53.8 12 LYS PSI -54.5 -28.4 13 TYR PHI -76.6 -50.6 13 TYR PSI -55.9 -22.4 14 GLU PHI -74.4 -54.4 14 GLU PSI -55.8 -25.2 15 LYS PHI -89.5 -50.6 15 LYS PSI -64.5 1.2 16 LEU PHI -83.3 -47.0 16 LEU PSI -47.0 -10.6 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 VAL 1 H VAL 1 1.807 0.001 0.856 2 HA VAL 1 HA VAL 1 2.994 -0.576 -1.078 3 HB VAL 1 HB VAL 1 1.110 -1.688 -2.121 4 HG11 VAL 1 1HG1 VAL 1 0.128 1.011 -3.024 5 HG12 VAL 1 2HG1 VAL 1 -0.660 -0.554 -3.234 6 HG13 VAL 1 3HG1 VAL 1 -0.522 0.157 -1.625 7 HG21 VAL 1 3HG2 VAL 1 1.820 -1.475 -4.296 8 HG22 VAL 1 1HG2 VAL 1 1.933 0.283 -4.200 9 HG23 VAL 1 2HG2 VAL 1 3.165 -0.723 -3.438 10 H ALA 2 H ALA 2 4.409 0.899 -1.731 11 HA ALA 2 HA ALA 2 5.351 2.892 -2.300 12 HB1 ALA 2 1HB ALA 2 2.801 3.809 -3.541 13 HB2 ALA 2 2HB ALA 2 4.459 3.968 -4.121 14 HB3 ALA 2 3HB ALA 2 3.636 2.412 -4.221 15 H PHE 3 H PHE 3 5.007 3.147 0.165 16 HA PHE 3 HA PHE 3 4.663 4.561 1.912 17 HB2 PHE 3 2HB PHE 3 4.988 6.215 -0.358 18 HB3 PHE 3 3HB PHE 3 3.656 6.894 0.572 19 HD1 PHE 3 HD2 PHE 3 7.196 5.841 0.776 20 HD2 PHE 3 HD1 PHE 3 4.047 8.087 2.552 21 HE1 PHE 3 HE2 PHE 3 8.809 6.877 2.318 22 HE2 PHE 3 HE1 PHE 3 5.655 9.128 4.096 23 HZ PHE 3 HZ PHE 3 8.039 8.522 3.981 24 H ALA 4 H ALA 4 2.969 5.803 3.091 25 HA ALA 4 HA ALA 4 0.404 4.541 2.676 26 HB1 ALA 4 1HB ALA 4 0.728 6.615 4.764 27 HB2 ALA 4 2HB ALA 4 -0.044 5.031 4.845 28 HB3 ALA 4 3HB ALA 4 1.713 5.159 4.915 29 H LEU 5 H LEU 5 1.866 7.621 2.072 30 HA LEU 5 HA LEU 5 -0.324 9.317 2.016 31 HB2 LEU 5 2HB LEU 5 2.342 9.469 1.312 32 HB3 LEU 5 3HB LEU 5 1.499 9.764 -0.207 33 HG LEU 5 HG LEU 5 1.143 11.333 2.346 34 HD11 LEU 5 1HD1 LEU 5 2.468 12.987 1.451 35 HD12 LEU 5 2HD1 LEU 5 2.248 12.421 -0.204 36 HD13 LEU 5 3HD1 LEU 5 3.301 11.534 0.898 37 HD21 LEU 5 3HD2 LEU 5 -0.874 11.724 1.413 38 HD22 LEU 5 1HD2 LEU 5 -0.348 11.227 -0.196 39 HD23 LEU 5 2HD2 LEU 5 0.047 12.839 0.402 40 H THR 6 H THR 6 1.058 7.555 -0.764 41 HA THR 6 HA THR 6 -0.917 8.207 -2.612 42 HB THR 6 HB THR 6 -0.130 6.398 -3.964 43 HG1 THR 6 HG1 THR 6 0.058 4.598 -2.821 44 HG21 THR 6 3HG2 THR 6 2.168 6.889 -4.100 45 HG22 THR 6 1HG2 THR 6 2.291 7.202 -2.369 46 HG23 THR 6 2HG2 THR 6 1.439 8.341 -3.413 47 H LEU 7 H LEU 7 -0.951 5.912 -0.016 48 HA LEU 7 HA LEU 7 -3.071 4.278 -0.960 49 HB2 LEU 7 2HB LEU 7 -1.319 4.117 1.093 50 HB3 LEU 7 3HB LEU 7 -2.775 4.620 1.951 51 HG LEU 7 HG LEU 7 -2.607 2.233 2.048 52 HD11 LEU 7 1HD1 LEU 7 -4.659 2.479 -0.069 53 HD12 LEU 7 2HD1 LEU 7 -4.825 3.527 1.339 54 HD13 LEU 7 3HD1 LEU 7 -4.768 1.777 1.545 55 HD21 LEU 7 3HD2 LEU 7 -1.203 2.224 -0.153 56 HD22 LEU 7 1HD2 LEU 7 -2.772 1.978 -0.921 57 HD23 LEU 7 2HD2 LEU 7 -2.186 0.824 0.277 58 H ASN 8 H ASN 8 -2.995 6.937 1.412 59 HA ASN 8 HA ASN 8 -5.780 7.006 1.842 60 HB2 ASN 8 2HB ASN 8 -3.458 8.655 2.550 61 HB3 ASN 8 3HB ASN 8 -4.950 9.573 2.370 62 HD21 ASN 8 1HD2 ASN 8 -3.965 6.444 3.733 63 HD22 ASN 8 2HD2 ASN 8 -4.813 6.639 5.226 64 H LEU 9 H LEU 9 -3.681 8.682 -0.441 65 HA LEU 9 HA LEU 9 -5.655 10.449 -1.450 66 HB2 LEU 9 2HB LEU 9 -3.326 10.936 -1.758 67 HB3 LEU 9 3HB LEU 9 -3.082 9.428 -2.637 68 HG LEU 9 HG LEU 9 -4.351 10.259 -4.510 69 HD11 LEU 9 1HD1 LEU 9 -4.831 12.900 -4.183 70 HD12 LEU 9 2HD1 LEU 9 -5.176 12.297 -2.563 71 HD13 LEU 9 3HD1 LEU 9 -6.036 11.634 -3.951 72 HD21 LEU 9 3HD2 LEU 9 -2.231 12.113 -3.460 73 HD22 LEU 9 1HD2 LEU 9 -2.945 12.297 -5.062 74 HD23 LEU 9 2HD2 LEU 9 -2.068 10.822 -4.652 75 H TYR 10 H TYR 10 -4.447 7.299 -2.546 76 HA TYR 10 HA TYR 10 -6.061 7.162 -4.867 77 HB2 TYR 10 2HB TYR 10 -4.011 5.785 -4.448 78 HB3 TYR 10 3HB TYR 10 -4.935 4.849 -3.279 79 HD1 TYR 10 HD1 TYR 10 -4.571 5.667 -6.854 80 HD2 TYR 10 HD2 TYR 10 -6.509 3.191 -3.987 81 HE1 TYR 10 HE1 TYR 10 -5.359 4.199 -8.663 82 HE2 TYR 10 HE2 TYR 10 -7.302 1.716 -5.789 83 HH TYR 10 HH TYR 10 -6.115 1.449 -8.604 84 H GLN 11 H GLN 11 -6.429 5.714 -1.637 85 HA GLN 11 HA GLN 11 -8.866 4.425 -2.104 86 HB2 GLN 11 2HB GLN 11 -7.449 5.395 0.344 87 HB3 GLN 11 3HB GLN 11 -9.108 4.830 0.486 88 HG2 GLN 11 2HG GLN 11 -7.191 3.096 -0.959 89 HG3 GLN 11 3HG GLN 11 -7.025 3.225 0.791 90 HE21 GLN 11 1HE2 GLN 11 -7.716 1.244 1.377 91 HE22 GLN 11 2HE2 GLN 11 -9.307 0.639 1.082 92 H LYS 12 H LYS 12 -8.231 7.632 -0.699 93 HA LYS 12 HA LYS 12 -10.895 8.372 -0.284 94 HB2 LYS 12 2HB LYS 12 -8.908 9.559 0.637 95 HB3 LYS 12 3HB LYS 12 -8.584 10.197 -0.970 96 HG2 LYS 12 2HG LYS 12 -11.260 10.820 -0.428 97 HG3 LYS 12 3HG LYS 12 -10.365 11.174 1.052 98 HD2 LYS 12 2HD LYS 12 -10.320 13.155 -0.248 99 HD3 LYS 12 3HD LYS 12 -8.717 12.431 -0.392 100 HE2 LYS 12 2HE LYS 12 -9.085 11.745 -2.578 101 HE3 LYS 12 3HE LYS 12 -10.839 11.813 -2.409 102 HZ1 LYS 12 3HZ LYS 12 -10.869 14.075 -2.697 103 HZ2 LYS 12 1HZ LYS 12 -9.590 13.650 -3.719 104 HZ3 LYS 12 2HZ LYS 12 -9.271 14.290 -2.187 105 H TYR 13 H TYR 13 -8.752 9.185 -3.015 106 HA TYR 13 HA TYR 13 -10.597 10.574 -4.554 107 HB2 TYR 13 2HB TYR 13 -8.100 10.327 -4.953 108 HB3 TYR 13 3HB TYR 13 -8.462 8.775 -5.701 109 HD1 TYR 13 HD2 TYR 13 -9.055 12.422 -5.966 110 HD2 TYR 13 HD1 TYR 13 -9.244 8.651 -7.928 111 HE1 TYR 13 HE2 TYR 13 -9.493 13.562 -8.101 112 HE2 TYR 13 HE1 TYR 13 -9.682 9.781 -10.069 113 HH TYR 13 HH TYR 13 -9.454 11.878 -11.125 114 H GLU 14 H GLU 14 -10.029 7.108 -4.291 115 HA GLU 14 HA GLU 14 -11.797 6.401 -6.425 116 HB2 GLU 14 2HB GLU 14 -10.530 4.818 -4.193 117 HB3 GLU 14 3HB GLU 14 -11.612 4.090 -5.371 118 HG2 GLU 14 2HG GLU 14 -9.280 5.657 -6.345 119 HG3 GLU 14 3HG GLU 14 -9.014 4.039 -5.698 120 H LYS 15 H LYS 15 -12.126 6.942 -2.998 121 HA LYS 15 HA LYS 15 -14.672 5.691 -2.708 122 HB2 LYS 15 2HB LYS 15 -13.049 6.173 -0.841 123 HB3 LYS 15 3HB LYS 15 -13.493 7.869 -0.978 124 HG2 LYS 15 2HG LYS 15 -14.883 7.225 0.706 125 HG3 LYS 15 3HG LYS 15 -15.926 6.912 -0.683 126 HD2 LYS 15 2HD LYS 15 -14.157 4.691 0.104 127 HD3 LYS 15 3HD LYS 15 -15.415 5.110 1.269 128 HE2 LYS 15 2HE LYS 15 -16.350 4.999 -1.500 129 HE3 LYS 15 3HE LYS 15 -15.732 3.462 -0.896 130 HZ1 LYS 15 3HZ LYS 15 -17.364 3.316 0.675 131 HZ2 LYS 15 1HZ LYS 15 -18.212 4.133 -0.540 132 HZ3 LYS 15 2HZ LYS 15 -17.593 4.988 0.781 133 H LEU 16 H LEU 16 -13.790 9.149 -2.584 134 HA LEU 16 HA LEU 16 -16.391 10.136 -2.780 135 HB2 LEU 16 2HB LEU 16 -13.988 11.537 -3.913 136 HB3 LEU 16 3HB LEU 16 -15.436 12.250 -3.204 137 HG LEU 16 HG LEU 16 -13.213 10.824 -1.747 138 HD11 LEU 16 1HD1 LEU 16 -14.146 13.641 -1.339 139 HD12 LEU 16 2HD1 LEU 16 -12.957 13.242 -2.578 140 HD13 LEU 16 3HD1 LEU 16 -12.613 12.899 -0.883 141 HD21 LEU 16 3HD2 LEU 16 -15.814 11.941 -0.708 142 HD22 LEU 16 1HD2 LEU 16 -14.461 11.423 0.298 143 HD23 LEU 16 2HD2 LEU 16 -15.313 10.249 -0.706 144 H THR 17 H THR 17 -14.011 9.457 -5.316 145 HA THR 17 HA THR 17 -14.205 9.211 -7.571 146 HB THR 17 HB THR 17 -17.136 8.847 -7.557 147 HG1 THR 17 HG1 THR 17 -15.387 7.169 -6.055 148 HG21 THR 17 3HG2 THR 17 -14.718 7.576 -8.737 149 HG22 THR 17 1HG2 THR 17 -16.219 8.080 -9.511 150 HG23 THR 17 2HG2 THR 17 -16.172 6.594 -8.563 151 H ALA 18 H ALA 18 -14.740 11.848 -6.270 152 HA ALA 18 HA ALA 18 -15.407 13.957 -6.825 153 HB1 ALA 18 1HB ALA 18 -14.301 14.426 -8.687 154 HB2 ALA 18 2HB ALA 18 -14.318 12.723 -9.146 155 HB3 ALA 18 3HB ALA 18 -15.639 13.782 -9.639 Start of MODEL 2 1 H1 VAL 1 H VAL 1 1.748 -1.086 -3.337 2 HA VAL 1 HA VAL 1 2.442 1.632 -4.056 3 HB VAL 1 HB VAL 1 1.287 2.570 -2.024 4 HG11 VAL 1 1HG1 VAL 1 -0.581 1.456 -4.111 5 HG12 VAL 1 2HG1 VAL 1 -0.800 2.919 -3.149 6 HG13 VAL 1 3HG1 VAL 1 0.475 2.845 -4.366 7 HG21 VAL 1 3HG2 VAL 1 -0.516 1.380 -1.012 8 HG22 VAL 1 1HG2 VAL 1 -0.369 0.058 -2.171 9 HG23 VAL 1 2HG2 VAL 1 0.898 0.327 -0.974 10 H ALA 2 H ALA 2 3.939 2.589 -2.636 11 HA ALA 2 HA ALA 2 5.165 0.696 -0.740 12 HB1 ALA 2 1HB ALA 2 6.976 1.008 -2.008 13 HB2 ALA 2 2HB ALA 2 6.285 2.423 -2.803 14 HB3 ALA 2 3HB ALA 2 7.086 2.593 -1.242 15 H PHE 3 H PHE 3 3.983 3.948 -1.205 16 HA PHE 3 HA PHE 3 4.794 4.708 1.501 17 HB2 PHE 3 2HB PHE 3 3.443 6.401 -0.609 18 HB3 PHE 3 3HB PHE 3 4.177 6.969 0.887 19 HD1 PHE 3 HD2 PHE 3 6.731 5.792 1.049 20 HD2 PHE 3 HD1 PHE 3 4.646 7.077 -2.432 21 HE1 PHE 3 HE2 PHE 3 8.875 6.094 -0.120 22 HE2 PHE 3 HE1 PHE 3 6.786 7.381 -3.606 23 HZ PHE 3 HZ PHE 3 8.905 6.891 -2.450 24 H ALA 4 H ALA 4 3.160 5.907 2.823 25 HA ALA 4 HA ALA 4 0.691 4.365 2.882 26 HB1 ALA 4 1HB ALA 4 1.843 6.336 4.852 27 HB2 ALA 4 2HB ALA 4 0.361 5.410 5.091 28 HB3 ALA 4 3HB ALA 4 1.909 4.577 4.959 29 H LEU 5 H LEU 5 1.755 7.725 2.591 30 HA LEU 5 HA LEU 5 -0.711 8.999 2.687 31 HB2 LEU 5 2HB LEU 5 1.968 9.620 1.761 32 HB3 LEU 5 3HB LEU 5 0.730 10.409 0.787 33 HG LEU 5 HG LEU 5 1.576 11.834 2.611 34 HD11 LEU 5 1HD1 LEU 5 -1.242 11.194 3.332 35 HD12 LEU 5 2HD1 LEU 5 -0.878 11.746 1.698 36 HD13 LEU 5 3HD1 LEU 5 -0.467 12.758 3.082 37 HD21 LEU 5 3HD2 LEU 5 1.533 9.545 4.117 38 HD22 LEU 5 1HD2 LEU 5 0.126 10.425 4.715 39 HD23 LEU 5 2HD2 LEU 5 1.718 11.184 4.745 40 H THR 6 H THR 6 0.983 7.594 -0.095 41 HA THR 6 HA THR 6 -0.806 8.357 -2.093 42 HB THR 6 HB THR 6 0.012 6.194 -3.249 43 HG1 THR 6 HG1 THR 6 0.888 4.915 -1.773 44 HG21 THR 6 3HG2 THR 6 1.349 7.715 -4.176 45 HG22 THR 6 1HG2 THR 6 2.503 7.451 -2.870 46 HG23 THR 6 2HG2 THR 6 1.280 8.713 -2.724 47 H LEU 7 H LEU 7 -1.018 5.838 0.298 48 HA LEU 7 HA LEU 7 -3.020 4.269 -0.937 49 HB2 LEU 7 2HB LEU 7 -1.519 3.693 1.051 50 HB3 LEU 7 3HB LEU 7 -2.680 4.588 2.030 51 HG LEU 7 HG LEU 7 -4.408 2.945 0.948 52 HD11 LEU 7 1HD1 LEU 7 -3.591 0.841 0.303 53 HD12 LEU 7 2HD1 LEU 7 -1.963 1.203 0.875 54 HD13 LEU 7 3HD1 LEU 7 -2.592 2.008 -0.562 55 HD21 LEU 7 3HD2 LEU 7 -4.331 1.671 2.886 56 HD22 LEU 7 1HD2 LEU 7 -3.538 3.171 3.369 57 HD23 LEU 7 2HD2 LEU 7 -2.571 1.746 2.986 58 H ASN 8 H ASN 8 -3.200 6.861 1.492 59 HA ASN 8 HA ASN 8 -6.002 6.847 1.755 60 HB2 ASN 8 2HB ASN 8 -3.781 8.510 2.639 61 HB3 ASN 8 3HB ASN 8 -5.214 9.464 2.267 62 HD21 ASN 8 1HD2 ASN 8 -6.219 9.911 4.084 63 HD22 ASN 8 2HD2 ASN 8 -6.548 8.798 5.365 64 H LEU 9 H LEU 9 -3.837 8.686 -0.353 65 HA LEU 9 HA LEU 9 -5.784 10.362 -1.496 66 HB2 LEU 9 2HB LEU 9 -3.026 9.902 -1.785 67 HB3 LEU 9 3HB LEU 9 -3.730 9.697 -3.388 68 HG LEU 9 HG LEU 9 -2.943 11.966 -3.099 69 HD11 LEU 9 1HD1 LEU 9 -5.653 12.787 -2.961 70 HD12 LEU 9 2HD1 LEU 9 -5.595 11.228 -3.783 71 HD13 LEU 9 3HD1 LEU 9 -4.636 12.579 -4.387 72 HD21 LEU 9 3HD2 LEU 9 -4.939 12.723 -1.091 73 HD22 LEU 9 1HD2 LEU 9 -3.258 13.227 -1.272 74 HD23 LEU 9 2HD2 LEU 9 -3.640 11.696 -0.483 75 H TYR 10 H TYR 10 -4.453 7.255 -2.598 76 HA TYR 10 HA TYR 10 -5.973 7.071 -4.955 77 HB2 TYR 10 2HB TYR 10 -3.930 5.660 -4.077 78 HB3 TYR 10 3HB TYR 10 -5.191 4.613 -3.437 79 HD1 TYR 10 HD1 TYR 10 -6.841 3.579 -5.020 80 HD2 TYR 10 HD2 TYR 10 -3.378 5.644 -6.379 81 HE1 TYR 10 HE1 TYR 10 -7.068 2.501 -7.219 82 HE2 TYR 10 HE2 TYR 10 -3.596 4.573 -8.582 83 HH TYR 10 HH TYR 10 -5.208 1.949 -9.198 84 H GLN 11 H GLN 11 -6.494 5.520 -1.786 85 HA GLN 11 HA GLN 11 -8.915 4.288 -2.356 86 HB2 GLN 11 2HB GLN 11 -7.513 3.960 -0.298 87 HB3 GLN 11 3HB GLN 11 -8.149 5.483 0.309 88 HG2 GLN 11 2HG GLN 11 -9.281 3.470 1.211 89 HG3 GLN 11 3HG GLN 11 -10.361 4.609 0.408 90 HE21 GLN 11 1HE2 GLN 11 -8.785 1.508 0.188 91 HE22 GLN 11 2HE2 GLN 11 -9.790 0.864 -1.062 92 H LYS 12 H LYS 12 -8.309 7.540 -1.074 93 HA LYS 12 HA LYS 12 -10.974 8.303 -0.701 94 HB2 LYS 12 2HB LYS 12 -9.027 9.553 0.175 95 HB3 LYS 12 3HB LYS 12 -8.631 10.057 -1.463 96 HG2 LYS 12 2HG LYS 12 -11.292 10.788 -1.128 97 HG3 LYS 12 3HG LYS 12 -10.515 11.182 0.407 98 HD2 LYS 12 2HD LYS 12 -10.272 13.109 -0.921 99 HD3 LYS 12 3HD LYS 12 -8.701 12.306 -0.981 100 HE2 LYS 12 2HE LYS 12 -8.903 11.784 -3.178 101 HE3 LYS 12 3HE LYS 12 -10.647 11.555 -3.074 102 HZ1 LYS 12 3HZ LYS 12 -9.494 14.255 -2.842 103 HZ2 LYS 12 1HZ LYS 12 -11.045 13.797 -3.339 104 HZ3 LYS 12 2HZ LYS 12 -9.723 13.560 -4.367 105 H TYR 13 H TYR 13 -8.829 8.963 -3.472 106 HA TYR 13 HA TYR 13 -10.696 10.250 -5.083 107 HB2 TYR 13 2HB TYR 13 -8.043 9.355 -5.343 108 HB3 TYR 13 3HB TYR 13 -8.924 8.627 -6.681 109 HD1 TYR 13 HD2 TYR 13 -10.497 10.290 -7.999 110 HD2 TYR 13 HD1 TYR 13 -7.183 11.484 -5.614 111 HE1 TYR 13 HE2 TYR 13 -10.377 12.411 -9.238 112 HE2 TYR 13 HE1 TYR 13 -7.054 13.609 -6.845 113 HH TYR 13 HH TYR 13 -8.234 14.175 -9.665 114 H GLU 14 H GLU 14 -10.065 6.818 -4.628 115 HA GLU 14 HA GLU 14 -11.787 5.958 -6.742 116 HB2 GLU 14 2HB GLU 14 -9.833 4.742 -5.313 117 HB3 GLU 14 3HB GLU 14 -11.256 4.103 -4.503 118 HG2 GLU 14 2HG GLU 14 -11.644 3.953 -7.324 119 HG3 GLU 14 3HG GLU 14 -10.085 3.242 -6.912 120 H LYS 15 H LYS 15 -12.184 6.706 -3.364 121 HA LYS 15 HA LYS 15 -14.720 5.427 -3.051 122 HB2 LYS 15 2HB LYS 15 -12.860 6.568 -1.346 123 HB3 LYS 15 3HB LYS 15 -14.217 7.685 -1.267 124 HG2 LYS 15 2HG LYS 15 -15.583 5.442 -0.969 125 HG3 LYS 15 3HG LYS 15 -14.024 4.862 -0.377 126 HD2 LYS 15 2HD LYS 15 -14.729 7.470 0.701 127 HD3 LYS 15 3HD LYS 15 -15.925 6.232 1.089 128 HE2 LYS 15 2HE LYS 15 -13.827 4.811 1.715 129 HE3 LYS 15 3HE LYS 15 -13.032 6.380 1.827 130 HZ1 LYS 15 3HZ LYS 15 -13.896 5.696 3.966 131 HZ2 LYS 15 1HZ LYS 15 -15.456 5.549 3.328 132 HZ3 LYS 15 2HZ LYS 15 -14.721 7.069 3.423 133 H LEU 16 H LEU 16 -13.877 8.897 -3.055 134 HA LEU 16 HA LEU 16 -16.484 9.843 -3.349 135 HB2 LEU 16 2HB LEU 16 -14.073 11.227 -4.483 136 HB3 LEU 16 3HB LEU 16 -15.544 11.950 -3.837 137 HG LEU 16 HG LEU 16 -13.338 10.613 -2.275 138 HD11 LEU 16 1HD1 LEU 16 -14.163 13.333 -1.613 139 HD12 LEU 16 2HD1 LEU 16 -13.486 13.171 -3.233 140 HD13 LEU 16 3HD1 LEU 16 -12.550 12.655 -1.830 141 HD21 LEU 16 3HD2 LEU 16 -16.131 11.264 -1.576 142 HD22 LEU 16 1HD2 LEU 16 -14.901 11.741 -0.405 143 HD23 LEU 16 2HD2 LEU 16 -15.040 10.054 -0.899 144 H THR 17 H THR 17 -14.031 9.128 -5.808 145 HA THR 17 HA THR 17 -14.174 8.769 -8.051 146 HB THR 17 HB THR 17 -17.098 8.397 -8.117 147 HG1 THR 17 HG1 THR 17 -17.036 6.534 -6.839 148 HG21 THR 17 3HG2 THR 17 -15.282 6.170 -8.717 149 HG22 THR 17 1HG2 THR 17 -14.983 7.630 -9.659 150 HG23 THR 17 2HG2 THR 17 -16.575 6.872 -9.690 151 H ALA 18 H ALA 18 -14.734 11.454 -6.878 152 HA ALA 18 HA ALA 18 -15.399 13.536 -7.529 153 HB1 ALA 18 1HB ALA 18 -14.040 12.372 -9.608 154 HB2 ALA 18 2HB ALA 18 -15.515 12.952 -10.383 155 HB3 ALA 18 3HB ALA 18 -14.485 14.075 -9.495 Start of MODEL 3 1 H1 VAL 1 H VAL 1 1.372 1.126 -5.462 2 HA VAL 1 HA VAL 1 0.714 1.540 -2.965 3 HB VAL 1 HB VAL 1 1.910 -1.231 -2.878 4 HG11 VAL 1 1HG1 VAL 1 0.693 0.443 -0.685 5 HG12 VAL 1 2HG1 VAL 1 1.437 -1.148 -0.513 6 HG13 VAL 1 3HG1 VAL 1 2.423 0.245 -0.959 7 HG21 VAL 1 3HG2 VAL 1 -0.864 -0.317 -3.113 8 HG22 VAL 1 1HG2 VAL 1 -0.157 -1.899 -3.440 9 HG23 VAL 1 2HG2 VAL 1 -0.580 -1.447 -1.789 10 H ALA 2 H ALA 2 2.213 2.999 -2.505 11 HA ALA 2 HA ALA 2 5.046 2.254 -2.810 12 HB1 ALA 2 1HB ALA 2 4.183 5.079 -3.236 13 HB2 ALA 2 2HB ALA 2 5.605 4.232 -3.847 14 HB3 ALA 2 3HB ALA 2 4.018 3.910 -4.546 15 H PHE 3 H PHE 3 3.057 4.889 -1.445 16 HA PHE 3 HA PHE 3 4.581 4.599 1.060 17 HB2 PHE 3 2HB PHE 3 3.549 7.145 -0.207 18 HB3 PHE 3 3HB PHE 3 4.279 7.045 1.392 19 HD1 PHE 3 HD1 PHE 3 6.673 6.111 1.519 20 HD2 PHE 3 HD2 PHE 3 4.869 7.521 -2.069 21 HE1 PHE 3 HE1 PHE 3 8.902 6.411 0.521 22 HE2 PHE 3 HE2 PHE 3 7.095 7.824 -3.073 23 HZ PHE 3 HZ PHE 3 9.115 7.268 -1.779 24 H ALA 4 H ALA 4 3.322 5.850 2.887 25 HA ALA 4 HA ALA 4 0.829 4.481 3.190 26 HB1 ALA 4 1HB ALA 4 1.158 6.492 5.184 27 HB2 ALA 4 2HB ALA 4 1.310 4.742 5.339 28 HB3 ALA 4 3HB ALA 4 2.714 5.713 4.895 29 H LEU 5 H LEU 5 1.785 7.854 2.693 30 HA LEU 5 HA LEU 5 -0.767 8.998 2.956 31 HB2 LEU 5 2HB LEU 5 1.862 9.819 2.083 32 HB3 LEU 5 3HB LEU 5 0.604 10.539 1.081 33 HG LEU 5 HG LEU 5 0.443 10.713 4.066 34 HD11 LEU 5 1HD1 LEU 5 1.978 12.351 4.254 35 HD12 LEU 5 2HD1 LEU 5 1.666 12.980 2.636 36 HD13 LEU 5 3HD1 LEU 5 2.689 11.559 2.847 37 HD21 LEU 5 3HD2 LEU 5 -1.335 11.955 3.602 38 HD22 LEU 5 1HD2 LEU 5 -1.106 11.613 1.887 39 HD23 LEU 5 2HD2 LEU 5 -0.355 13.036 2.610 40 H THR 6 H THR 6 1.009 7.952 0.056 41 HA THR 6 HA THR 6 -0.856 8.640 -1.871 42 HB THR 6 HB THR 6 0.156 6.253 -2.827 43 HG1 THR 6 HG1 THR 6 2.480 6.647 -2.123 44 HG21 THR 6 3HG2 THR 6 0.646 7.806 -4.355 45 HG22 THR 6 1HG2 THR 6 2.096 8.160 -3.417 46 HG23 THR 6 2HG2 THR 6 0.623 9.093 -3.149 47 H LEU 7 H LEU 7 -0.841 5.938 0.345 48 HA LEU 7 HA LEU 7 -2.769 4.335 -0.938 49 HB2 LEU 7 2HB LEU 7 -1.213 3.739 0.994 50 HB3 LEU 7 3HB LEU 7 -2.400 4.518 2.038 51 HG LEU 7 HG LEU 7 -4.084 2.863 1.023 52 HD11 LEU 7 1HD1 LEU 7 -1.505 1.476 0.306 53 HD12 LEU 7 2HD1 LEU 7 -2.692 2.112 -0.832 54 HD13 LEU 7 3HD1 LEU 7 -3.118 0.768 0.227 55 HD21 LEU 7 3HD2 LEU 7 -1.863 1.852 2.798 56 HD22 LEU 7 1HD2 LEU 7 -3.477 1.155 2.651 57 HD23 LEU 7 2HD2 LEU 7 -3.274 2.770 3.329 58 H ASN 8 H ASN 8 -3.111 6.685 1.718 59 HA ASN 8 HA ASN 8 -5.898 6.498 1.958 60 HB2 ASN 8 2HB ASN 8 -3.793 8.347 2.871 61 HB3 ASN 8 3HB ASN 8 -5.392 9.069 2.723 62 HD21 ASN 8 1HD2 ASN 8 -7.097 8.242 3.978 63 HD22 ASN 8 2HD2 ASN 8 -6.792 7.331 5.414 64 H LEU 9 H LEU 9 -3.890 8.755 0.089 65 HA LEU 9 HA LEU 9 -5.959 10.316 -0.958 66 HB2 LEU 9 2HB LEU 9 -3.373 10.593 -1.048 67 HB3 LEU 9 3HB LEU 9 -3.509 9.685 -2.552 68 HG LEU 9 HG LEU 9 -5.173 12.134 -2.162 69 HD11 LEU 9 1HD1 LEU 9 -3.498 13.609 -2.467 70 HD12 LEU 9 2HD1 LEU 9 -2.554 12.499 -3.460 71 HD13 LEU 9 3HD1 LEU 9 -2.532 12.346 -1.703 72 HD21 LEU 9 3HD2 LEU 9 -4.964 12.265 -4.573 73 HD22 LEU 9 1HD2 LEU 9 -5.529 10.663 -4.100 74 HD23 LEU 9 2HD2 LEU 9 -3.846 10.900 -4.574 75 H TYR 10 H TYR 10 -4.412 7.395 -2.250 76 HA TYR 10 HA TYR 10 -5.830 7.287 -4.669 77 HB2 TYR 10 2HB TYR 10 -3.766 5.939 -3.944 78 HB3 TYR 10 3HB TYR 10 -4.905 4.846 -3.165 79 HD1 TYR 10 HD1 TYR 10 -3.719 6.152 -6.392 80 HD2 TYR 10 HD2 TYR 10 -6.286 3.362 -4.460 81 HE1 TYR 10 HE1 TYR 10 -4.044 4.979 -8.530 82 HE2 TYR 10 HE2 TYR 10 -6.617 2.181 -6.592 83 HH TYR 10 HH TYR 10 -6.084 2.076 -8.741 84 H GLN 11 H GLN 11 -6.424 5.531 -1.622 85 HA GLN 11 HA GLN 11 -8.760 4.236 -2.370 86 HB2 GLN 11 2HB GLN 11 -7.267 4.504 -0.035 87 HB3 GLN 11 3HB GLN 11 -8.855 5.128 0.394 88 HG2 GLN 11 2HG GLN 11 -9.567 2.878 -0.894 89 HG3 GLN 11 3HG GLN 11 -8.003 2.386 -0.246 90 HE21 GLN 11 1HE2 GLN 11 -10.287 1.144 0.573 91 HE22 GLN 11 2HE2 GLN 11 -10.624 1.556 2.216 92 H LYS 12 H LYS 12 -8.390 7.406 -0.804 93 HA LYS 12 HA LYS 12 -11.107 8.027 -0.587 94 HB2 LYS 12 2HB LYS 12 -9.208 9.257 0.499 95 HB3 LYS 12 3HB LYS 12 -8.859 9.991 -1.061 96 HG2 LYS 12 2HG LYS 12 -11.512 10.538 -0.776 97 HG3 LYS 12 3HG LYS 12 -10.941 10.618 0.892 98 HD2 LYS 12 2HD LYS 12 -10.692 12.801 0.048 99 HD3 LYS 12 3HD LYS 12 -9.070 12.105 0.014 100 HE2 LYS 12 2HE LYS 12 -10.182 11.433 -2.446 101 HE3 LYS 12 3HE LYS 12 -10.709 13.091 -2.158 102 HZ1 LYS 12 3HZ LYS 12 -8.710 13.579 -3.019 103 HZ2 LYS 12 1HZ LYS 12 -8.053 12.058 -2.678 104 HZ3 LYS 12 2HZ LYS 12 -8.135 13.234 -1.466 105 H TYR 13 H TYR 13 -8.791 9.001 -3.118 106 HA TYR 13 HA TYR 13 -10.565 10.361 -4.762 107 HB2 TYR 13 2HB TYR 13 -8.033 10.214 -4.966 108 HB3 TYR 13 3HB TYR 13 -8.280 8.678 -5.789 109 HD1 TYR 13 HD2 TYR 13 -9.913 12.040 -5.997 110 HD2 TYR 13 HD1 TYR 13 -7.952 8.876 -8.059 111 HE1 TYR 13 HE2 TYR 13 -10.229 13.237 -8.123 112 HE2 TYR 13 HE1 TYR 13 -8.261 10.065 -10.190 113 HH TYR 13 HH TYR 13 -9.332 11.776 -11.205 114 H GLU 14 H GLU 14 -9.859 6.913 -4.569 115 HA GLU 14 HA GLU 14 -11.442 6.208 -6.842 116 HB2 GLU 14 2HB GLU 14 -9.508 4.900 -5.632 117 HB3 GLU 14 3HB GLU 14 -10.823 4.266 -4.653 118 HG2 GLU 14 2HG GLU 14 -11.877 3.294 -6.541 119 HG3 GLU 14 3HG GLU 14 -10.799 4.136 -7.654 120 H LYS 15 H LYS 15 -12.041 6.646 -3.443 121 HA LYS 15 HA LYS 15 -14.545 5.269 -3.381 122 HB2 LYS 15 2HB LYS 15 -12.976 5.852 -1.413 123 HB3 LYS 15 3HB LYS 15 -13.736 7.438 -1.460 124 HG2 LYS 15 2HG LYS 15 -15.916 5.838 -1.439 125 HG3 LYS 15 3HG LYS 15 -14.778 4.868 -0.500 126 HD2 LYS 15 2HD LYS 15 -14.654 6.406 1.192 127 HD3 LYS 15 3HD LYS 15 -15.001 7.768 0.125 128 HE2 LYS 15 2HE LYS 15 -17.279 7.431 0.218 129 HE3 LYS 15 3HE LYS 15 -17.116 5.722 0.615 130 HZ1 LYS 15 3HZ LYS 15 -16.454 7.953 2.460 131 HZ2 LYS 15 1HZ LYS 15 -16.429 6.302 2.828 132 HZ3 LYS 15 2HZ LYS 15 -17.897 7.071 2.493 133 H LEU 16 H LEU 16 -13.814 8.748 -3.040 134 HA LEU 16 HA LEU 16 -16.432 9.644 -3.388 135 HB2 LEU 16 2HB LEU 16 -14.012 11.188 -4.269 136 HB3 LEU 16 3HB LEU 16 -15.537 11.810 -3.639 137 HG LEU 16 HG LEU 16 -13.374 10.397 -2.084 138 HD11 LEU 16 1HD1 LEU 16 -13.012 12.471 -1.011 139 HD12 LEU 16 2HD1 LEU 16 -14.449 13.184 -1.742 140 HD13 LEU 16 3HD1 LEU 16 -13.045 12.809 -2.742 141 HD21 LEU 16 3HD2 LEU 16 -14.774 10.792 -0.119 142 HD22 LEU 16 1HD2 LEU 16 -15.572 9.725 -1.274 143 HD23 LEU 16 2HD2 LEU 16 -16.057 11.417 -1.155 144 H THR 17 H THR 17 -13.843 9.180 -5.763 145 HA THR 17 HA THR 17 -13.860 9.022 -8.033 146 HB THR 17 HB THR 17 -16.811 8.558 -8.082 147 HG1 THR 17 HG1 THR 17 -14.987 6.556 -7.221 148 HG21 THR 17 3HG2 THR 17 -14.412 7.361 -9.460 149 HG22 THR 17 1HG2 THR 17 -15.684 8.352 -10.173 150 HG23 THR 17 2HG2 THR 17 -16.045 6.716 -9.622 151 H ALA 18 H ALA 18 -14.554 11.584 -6.666 152 HA ALA 18 HA ALA 18 -15.232 13.700 -7.175 153 HB1 ALA 18 1HB ALA 18 -13.656 13.830 -8.840 154 HB2 ALA 18 2HB ALA 18 -14.399 12.546 -9.795 155 HB3 ALA 18 3HB ALA 18 -15.131 14.150 -9.753 Start of MODEL 4 1 H1 VAL 1 H VAL 1 1.783 -2.023 -3.149 2 HA VAL 1 HA VAL 1 0.914 0.795 -3.131 3 HB VAL 1 HB VAL 1 1.330 -1.028 -0.758 4 HG11 VAL 1 1HG1 VAL 1 0.907 1.895 -1.030 5 HG12 VAL 1 2HG1 VAL 1 0.066 1.066 0.282 6 HG13 VAL 1 3HG1 VAL 1 1.825 0.989 0.173 7 HG21 VAL 1 3HG2 VAL 1 -1.265 -0.120 -0.704 8 HG22 VAL 1 1HG2 VAL 1 -0.985 -0.419 -2.419 9 HG23 VAL 1 2HG2 VAL 1 -0.742 -1.714 -1.247 10 H ALA 2 H ALA 2 2.428 2.324 -2.893 11 HA ALA 2 HA ALA 2 5.196 1.441 -2.459 12 HB1 ALA 2 1HB ALA 2 5.922 3.182 -3.777 13 HB2 ALA 2 2HB ALA 2 4.379 2.792 -4.538 14 HB3 ALA 2 3HB ALA 2 4.500 4.171 -3.445 15 H PHE 3 H PHE 3 3.310 4.398 -1.788 16 HA PHE 3 HA PHE 3 4.786 4.665 0.737 17 HB2 PHE 3 2HB PHE 3 3.505 6.614 -1.128 18 HB3 PHE 3 3HB PHE 3 3.611 7.033 0.578 19 HD1 PHE 3 HD1 PHE 3 5.793 5.641 -2.112 20 HD2 PHE 3 HD2 PHE 3 5.443 8.233 1.246 21 HE1 PHE 3 HE1 PHE 3 8.117 6.379 -2.444 22 HE2 PHE 3 HE2 PHE 3 7.765 8.976 0.919 23 HZ PHE 3 HZ PHE 3 9.105 8.050 -0.928 24 H ALA 4 H ALA 4 3.483 5.740 2.528 25 HA ALA 4 HA ALA 4 1.134 4.125 2.993 26 HB1 ALA 4 1HB ALA 4 1.302 4.735 5.226 27 HB2 ALA 4 2HB ALA 4 2.982 4.745 4.687 28 HB3 ALA 4 3HB ALA 4 2.100 6.263 4.853 29 H LEU 5 H LEU 5 1.863 7.417 2.136 30 HA LEU 5 HA LEU 5 -0.731 8.459 2.789 31 HB2 LEU 5 2HB LEU 5 1.566 9.678 2.538 32 HB3 LEU 5 3HB LEU 5 1.117 9.759 0.835 33 HG LEU 5 HG LEU 5 -1.125 10.738 2.036 34 HD11 LEU 5 1HD1 LEU 5 0.488 10.642 4.159 35 HD12 LEU 5 2HD1 LEU 5 -0.715 11.910 3.928 36 HD13 LEU 5 3HD1 LEU 5 0.972 12.210 3.513 37 HD21 LEU 5 3HD2 LEU 5 -0.220 11.813 0.162 38 HD22 LEU 5 1HD2 LEU 5 1.332 12.082 0.955 39 HD23 LEU 5 2HD2 LEU 5 -0.086 13.001 1.460 40 H THR 6 H THR 6 0.879 7.292 -0.124 41 HA THR 6 HA THR 6 -0.921 8.070 -2.067 42 HB THR 6 HB THR 6 -0.260 5.739 -3.123 43 HG1 THR 6 HG1 THR 6 1.050 4.610 -1.917 44 HG21 THR 6 3HG2 THR 6 0.984 8.321 -2.968 45 HG22 THR 6 1HG2 THR 6 0.945 7.186 -4.316 46 HG23 THR 6 2HG2 THR 6 2.219 7.070 -3.102 47 H LEU 7 H LEU 7 -1.144 5.408 0.217 48 HA LEU 7 HA LEU 7 -3.309 4.048 -0.945 49 HB2 LEU 7 2HB LEU 7 -1.826 3.212 0.889 50 HB3 LEU 7 3HB LEU 7 -2.695 4.274 1.996 51 HG LEU 7 HG LEU 7 -4.785 2.936 1.102 52 HD11 LEU 7 1HD1 LEU 7 -3.605 1.638 -0.559 53 HD12 LEU 7 2HD1 LEU 7 -4.206 0.574 0.712 54 HD13 LEU 7 3HD1 LEU 7 -2.500 1.018 0.668 55 HD21 LEU 7 3HD2 LEU 7 -3.136 2.834 3.372 56 HD22 LEU 7 1HD2 LEU 7 -3.467 1.160 2.926 57 HD23 LEU 7 2HD2 LEU 7 -4.802 2.275 3.220 58 H ASN 8 H ASN 8 -3.217 6.625 1.495 59 HA ASN 8 HA ASN 8 -6.006 6.749 1.912 60 HB2 ASN 8 2HB ASN 8 -3.659 8.416 2.590 61 HB3 ASN 8 3HB ASN 8 -5.202 9.263 2.528 62 HD21 ASN 8 1HD2 ASN 8 -4.513 9.495 4.856 63 HD22 ASN 8 2HD2 ASN 8 -5.082 8.287 5.954 64 H LEU 9 H LEU 9 -3.839 8.487 -0.278 65 HA LEU 9 HA LEU 9 -5.761 10.280 -1.302 66 HB2 LEU 9 2HB LEU 9 -3.408 10.693 -1.584 67 HB3 LEU 9 3HB LEU 9 -3.217 9.200 -2.501 68 HG LEU 9 HG LEU 9 -4.737 10.229 -4.244 69 HD11 LEU 9 1HD1 LEU 9 -5.760 12.130 -3.741 70 HD12 LEU 9 2HD1 LEU 9 -4.189 12.931 -3.762 71 HD13 LEU 9 3HD1 LEU 9 -4.833 12.292 -2.249 72 HD21 LEU 9 3HD2 LEU 9 -2.335 11.953 -4.001 73 HD22 LEU 9 1HD2 LEU 9 -2.932 11.026 -5.377 74 HD23 LEU 9 2HD2 LEU 9 -2.090 10.207 -4.061 75 H TYR 10 H TYR 10 -4.606 7.133 -2.474 76 HA TYR 10 HA TYR 10 -6.193 7.059 -4.800 77 HB2 TYR 10 2HB TYR 10 -4.564 5.149 -3.255 78 HB3 TYR 10 3HB TYR 10 -5.869 4.423 -4.186 79 HD1 TYR 10 HD2 TYR 10 -3.094 6.893 -4.591 80 HD2 TYR 10 HD1 TYR 10 -5.457 3.844 -6.386 81 HE1 TYR 10 HE2 TYR 10 -1.708 7.021 -6.619 82 HE2 TYR 10 HE1 TYR 10 -4.077 3.962 -8.418 83 HH TYR 10 HH TYR 10 -2.374 6.256 -9.354 84 H GLN 11 H GLN 11 -6.697 5.578 -1.600 85 HA GLN 11 HA GLN 11 -9.170 4.405 -2.118 86 HB2 GLN 11 2HB GLN 11 -7.702 4.063 -0.089 87 HB3 GLN 11 3HB GLN 11 -8.337 5.581 0.533 88 HG2 GLN 11 2HG GLN 11 -9.504 3.697 1.504 89 HG3 GLN 11 3HG GLN 11 -10.593 4.659 0.505 90 HE21 GLN 11 1HE2 GLN 11 -8.229 2.114 -0.218 91 HE22 GLN 11 2HE2 GLN 11 -9.335 1.088 -1.061 92 H LYS 12 H LYS 12 -8.458 7.595 -0.708 93 HA LYS 12 HA LYS 12 -11.091 8.445 -0.357 94 HB2 LYS 12 2HB LYS 12 -9.191 9.625 0.617 95 HB3 LYS 12 3HB LYS 12 -8.627 10.081 -0.985 96 HG2 LYS 12 2HG LYS 12 -11.285 10.971 -0.801 97 HG3 LYS 12 3HG LYS 12 -10.501 11.405 0.720 98 HD2 LYS 12 2HD LYS 12 -10.065 13.236 -0.651 99 HD3 LYS 12 3HD LYS 12 -8.587 12.278 -0.773 100 HE2 LYS 12 2HE LYS 12 -8.945 11.763 -2.945 101 HE3 LYS 12 3HE LYS 12 -10.693 11.658 -2.742 102 HZ1 LYS 12 3HZ LYS 12 -9.254 13.737 -3.867 103 HZ2 LYS 12 1HZ LYS 12 -9.835 14.327 -2.391 104 HZ3 LYS 12 2HZ LYS 12 -10.913 13.699 -3.534 105 H TYR 13 H TYR 13 -8.896 9.105 -3.088 106 HA TYR 13 HA TYR 13 -10.688 10.525 -4.671 107 HB2 TYR 13 2HB TYR 13 -8.179 10.182 -5.017 108 HB3 TYR 13 3HB TYR 13 -8.601 8.658 -5.789 109 HD1 TYR 13 HD1 TYR 13 -10.282 8.789 -7.761 110 HD2 TYR 13 HD2 TYR 13 -8.114 12.136 -6.277 111 HE1 TYR 13 HE1 TYR 13 -10.650 9.964 -9.890 112 HE2 TYR 13 HE2 TYR 13 -8.476 13.320 -8.402 113 HH TYR 13 HH TYR 13 -9.907 11.732 -11.170 114 H GLU 14 H GLU 14 -10.191 7.051 -4.352 115 HA GLU 14 HA GLU 14 -11.950 6.346 -6.491 116 HB2 GLU 14 2HB GLU 14 -10.670 4.810 -4.244 117 HB3 GLU 14 3HB GLU 14 -11.847 4.054 -5.309 118 HG2 GLU 14 2HG GLU 14 -10.076 5.277 -7.042 119 HG3 GLU 14 3HG GLU 14 -9.051 4.645 -5.755 120 H LYS 15 H LYS 15 -12.328 7.034 -3.110 121 HA LYS 15 HA LYS 15 -14.901 5.818 -2.820 122 HB2 LYS 15 2HB LYS 15 -13.095 7.464 -1.165 123 HB3 LYS 15 3HB LYS 15 -14.808 7.656 -0.818 124 HG2 LYS 15 2HG LYS 15 -13.699 4.905 -1.037 125 HG3 LYS 15 3HG LYS 15 -13.361 5.850 0.416 126 HD2 LYS 15 2HD LYS 15 -15.517 5.784 1.122 127 HD3 LYS 15 3HD LYS 15 -16.168 5.818 -0.519 128 HE2 LYS 15 2HE LYS 15 -16.676 3.684 0.418 129 HE3 LYS 15 3HE LYS 15 -15.405 3.452 -0.782 130 HZ1 LYS 15 3HZ LYS 15 -14.119 2.566 0.768 131 HZ2 LYS 15 1HZ LYS 15 -15.374 2.705 1.894 132 HZ3 LYS 15 2HZ LYS 15 -14.241 3.950 1.733 133 H LEU 16 H LEU 16 -13.951 9.259 -2.724 134 HA LEU 16 HA LEU 16 -16.527 10.291 -3.000 135 HB2 LEU 16 2HB LEU 16 -14.068 11.635 -4.081 136 HB3 LEU 16 3HB LEU 16 -15.521 12.383 -3.420 137 HG LEU 16 HG LEU 16 -13.364 10.934 -1.889 138 HD11 LEU 16 1HD1 LEU 16 -12.750 13.181 -2.559 139 HD12 LEU 16 2HD1 LEU 16 -13.055 13.124 -0.824 140 HD13 LEU 16 3HD1 LEU 16 -14.263 13.812 -1.908 141 HD21 LEU 16 3HD2 LEU 16 -15.557 10.428 -0.945 142 HD22 LEU 16 1HD2 LEU 16 -15.936 12.150 -0.887 143 HD23 LEU 16 2HD2 LEU 16 -14.640 11.498 0.116 144 H THR 17 H THR 17 -14.131 9.423 -5.444 145 HA THR 17 HA THR 17 -14.263 9.165 -7.703 146 HB THR 17 HB THR 17 -17.245 8.900 -7.488 147 HG1 THR 17 HG1 THR 17 -16.491 7.679 -5.760 148 HG21 THR 17 3HG2 THR 17 -16.816 8.366 -9.635 149 HG22 THR 17 1HG2 THR 17 -16.301 6.818 -8.967 150 HG23 THR 17 2HG2 THR 17 -15.107 8.066 -9.323 151 H ALA 18 H ALA 18 -14.699 11.851 -6.477 152 HA ALA 18 HA ALA 18 -15.254 13.976 -7.090 153 HB1 ALA 18 1HB ALA 18 -15.263 13.123 -9.950 154 HB2 ALA 18 2HB ALA 18 -14.604 14.585 -9.214 155 HB3 ALA 18 3HB ALA 18 -13.767 13.044 -9.018 Start of MODEL 5 1 H1 VAL 1 H VAL 1 5.554 -1.609 -1.703 2 HA VAL 1 HA VAL 1 4.187 -0.132 -3.216 3 HB VAL 1 HB VAL 1 2.127 -0.406 -1.909 4 HG11 VAL 1 1HG1 VAL 1 3.424 1.393 0.134 5 HG12 VAL 1 2HG1 VAL 1 1.796 0.717 0.198 6 HG13 VAL 1 3HG1 VAL 1 3.199 -0.345 0.324 7 HG21 VAL 1 3HG2 VAL 1 1.288 1.737 -2.284 8 HG22 VAL 1 1HG2 VAL 1 2.812 2.512 -1.849 9 HG23 VAL 1 2HG2 VAL 1 2.670 1.641 -3.376 10 H ALA 2 H ALA 2 4.969 1.917 -3.585 11 HA ALA 2 HA ALA 2 7.356 2.692 -2.437 12 HB1 ALA 2 1HB ALA 2 5.476 3.814 -4.325 13 HB2 ALA 2 2HB ALA 2 6.237 5.066 -3.342 14 HB3 ALA 2 3HB ALA 2 7.234 3.946 -4.270 15 H PHE 3 H PHE 3 4.405 4.649 -2.066 16 HA PHE 3 HA PHE 3 5.279 5.265 0.679 17 HB2 PHE 3 2HB PHE 3 4.312 6.946 -1.512 18 HB3 PHE 3 3HB PHE 3 3.461 7.229 0.002 19 HD1 PHE 3 HD2 PHE 3 6.692 7.395 -1.710 20 HD2 PHE 3 HD1 PHE 3 4.579 8.191 1.898 21 HE1 PHE 3 HE2 PHE 3 8.563 8.788 -0.926 22 HE2 PHE 3 HE1 PHE 3 6.446 9.586 2.688 23 HZ PHE 3 HZ PHE 3 8.442 9.885 1.276 24 H ALA 4 H ALA 4 3.676 5.474 2.308 25 HA ALA 4 HA ALA 4 1.516 3.592 2.011 26 HB1 ALA 4 1HB ALA 4 1.136 3.926 4.370 27 HB2 ALA 4 2HB ALA 4 2.865 3.738 4.076 28 HB3 ALA 4 3HB ALA 4 2.190 5.340 4.373 29 H LEU 5 H LEU 5 1.881 7.073 2.177 30 HA LEU 5 HA LEU 5 -0.769 7.801 2.677 31 HB2 LEU 5 2HB LEU 5 1.440 9.201 2.469 32 HB3 LEU 5 3HB LEU 5 0.912 9.395 0.798 33 HG LEU 5 HG LEU 5 -1.316 10.204 1.900 34 HD11 LEU 5 1HD1 LEU 5 -1.210 10.054 4.138 35 HD12 LEU 5 2HD1 LEU 5 -0.332 11.577 4.010 36 HD13 LEU 5 3HD1 LEU 5 0.553 10.059 4.162 37 HD21 LEU 5 3HD2 LEU 5 -0.637 12.391 1.549 38 HD22 LEU 5 1HD2 LEU 5 0.513 11.472 0.577 39 HD23 LEU 5 2HD2 LEU 5 0.992 12.092 2.158 40 H THR 6 H THR 6 0.811 6.757 -0.260 41 HA THR 6 HA THR 6 -0.948 7.616 -2.204 42 HB THR 6 HB THR 6 -0.198 5.798 -3.588 43 HG1 THR 6 HG1 THR 6 0.820 4.608 -1.203 44 HG21 THR 6 3HG2 THR 6 2.162 6.345 -1.817 45 HG22 THR 6 1HG2 THR 6 1.437 7.626 -2.787 46 HG23 THR 6 2HG2 THR 6 2.105 6.196 -3.573 47 H LEU 7 H LEU 7 -1.254 4.886 0.002 48 HA LEU 7 HA LEU 7 -3.466 3.640 -1.185 49 HB2 LEU 7 2HB LEU 7 -2.121 2.581 0.542 50 HB3 LEU 7 3HB LEU 7 -2.666 3.775 1.719 51 HG LEU 7 HG LEU 7 -4.980 2.549 0.662 52 HD11 LEU 7 1HD1 LEU 7 -3.030 0.481 1.645 53 HD12 LEU 7 2HD1 LEU 7 -3.359 0.762 -0.064 54 HD13 LEU 7 3HD1 LEU 7 -4.656 0.231 1.007 55 HD21 LEU 7 3HD2 LEU 7 -5.118 3.291 2.833 56 HD22 LEU 7 1HD2 LEU 7 -3.538 2.640 3.272 57 HD23 LEU 7 2HD2 LEU 7 -4.917 1.556 3.081 58 H ASN 8 H ASN 8 -3.269 6.215 1.238 59 HA ASN 8 HA ASN 8 -6.046 6.403 1.726 60 HB2 ASN 8 2HB ASN 8 -3.773 8.352 2.108 61 HB3 ASN 8 3HB ASN 8 -5.430 8.729 2.569 62 HD21 ASN 8 1HD2 ASN 8 -3.086 8.513 4.244 63 HD22 ASN 8 2HD2 ASN 8 -3.425 7.280 5.407 64 H LEU 9 H LEU 9 -3.895 8.371 -0.323 65 HA LEU 9 HA LEU 9 -5.811 10.082 -1.377 66 HB2 LEU 9 2HB LEU 9 -3.378 10.346 -1.650 67 HB3 LEU 9 3HB LEU 9 -3.371 8.984 -2.768 68 HG LEU 9 HG LEU 9 -4.818 10.299 -4.299 69 HD11 LEU 9 1HD1 LEU 9 -5.917 11.810 -2.858 70 HD12 LEU 9 2HD1 LEU 9 -4.853 12.788 -3.867 71 HD13 LEU 9 3HD1 LEU 9 -4.394 12.415 -2.206 72 HD21 LEU 9 3HD2 LEU 9 -2.581 10.328 -4.912 73 HD22 LEU 9 1HD2 LEU 9 -2.100 11.260 -3.494 74 HD23 LEU 9 2HD2 LEU 9 -2.980 12.044 -4.806 75 H TYR 10 H TYR 10 -4.759 6.902 -2.537 76 HA TYR 10 HA TYR 10 -6.330 6.864 -4.874 77 HB2 TYR 10 2HB TYR 10 -4.394 5.315 -4.236 78 HB3 TYR 10 3HB TYR 10 -5.573 4.414 -3.290 79 HD1 TYR 10 HD2 TYR 10 -5.350 5.863 -6.735 80 HD2 TYR 10 HD1 TYR 10 -6.420 2.536 -4.309 81 HE1 TYR 10 HE2 TYR 10 -6.001 4.612 -8.750 82 HE2 TYR 10 HE1 TYR 10 -7.073 1.275 -6.317 83 HH TYR 10 HH TYR 10 -6.391 2.437 -9.519 84 H GLN 11 H GLN 11 -6.915 5.434 -1.665 85 HA GLN 11 HA GLN 11 -9.428 4.355 -2.185 86 HB2 GLN 11 2HB GLN 11 -7.967 4.019 -0.131 87 HB3 GLN 11 3HB GLN 11 -8.612 5.544 0.463 88 HG2 GLN 11 2HG GLN 11 -9.867 3.809 1.467 89 HG3 GLN 11 3HG GLN 11 -10.899 4.562 0.253 90 HE21 GLN 11 1HE2 GLN 11 -11.717 2.209 1.033 91 HE22 GLN 11 2HE2 GLN 11 -11.374 0.973 -0.125 92 H LYS 12 H LYS 12 -8.584 7.553 -0.884 93 HA LYS 12 HA LYS 12 -11.194 8.506 -0.547 94 HB2 LYS 12 2HB LYS 12 -9.184 9.596 0.390 95 HB3 LYS 12 3HB LYS 12 -8.709 10.088 -1.230 96 HG2 LYS 12 2HG LYS 12 -11.258 11.064 -1.049 97 HG3 LYS 12 3HG LYS 12 -10.652 11.266 0.596 98 HD2 LYS 12 2HD LYS 12 -10.106 13.259 -0.557 99 HD3 LYS 12 3HD LYS 12 -8.604 12.341 -0.431 100 HE2 LYS 12 2HE LYS 12 -8.420 12.143 -2.650 101 HE3 LYS 12 3HE LYS 12 -10.119 11.711 -2.836 102 HZ1 LYS 12 3HZ LYS 12 -9.732 14.473 -2.169 103 HZ2 LYS 12 1HZ LYS 12 -10.642 13.781 -3.416 104 HZ3 LYS 12 2HZ LYS 12 -8.985 14.046 -3.626 105 H TYR 13 H TYR 13 -8.950 9.025 -3.269 106 HA TYR 13 HA TYR 13 -10.662 10.489 -4.897 107 HB2 TYR 13 2HB TYR 13 -8.125 9.840 -5.154 108 HB3 TYR 13 3HB TYR 13 -8.770 8.516 -6.117 109 HD1 TYR 13 HD2 TYR 13 -9.061 12.227 -5.796 110 HD2 TYR 13 HD1 TYR 13 -9.071 8.851 -8.384 111 HE1 TYR 13 HE2 TYR 13 -9.218 13.726 -7.740 112 HE2 TYR 13 HE1 TYR 13 -9.227 10.340 -10.336 113 HH TYR 13 HH TYR 13 -9.445 13.862 -9.946 114 H GLU 14 H GLU 14 -10.346 7.004 -4.489 115 HA GLU 14 HA GLU 14 -12.122 6.339 -6.629 116 HB2 GLU 14 2HB GLU 14 -10.286 4.920 -5.283 117 HB3 GLU 14 3HB GLU 14 -11.720 4.431 -4.391 118 HG2 GLU 14 2HG GLU 14 -11.563 2.812 -6.021 119 HG3 GLU 14 3HG GLU 14 -12.721 3.943 -6.718 120 H LYS 15 H LYS 15 -12.469 7.018 -3.225 121 HA LYS 15 HA LYS 15 -15.107 5.971 -2.949 122 HB2 LYS 15 2HB LYS 15 -13.523 6.360 -1.053 123 HB3 LYS 15 3HB LYS 15 -13.754 8.090 -1.271 124 HG2 LYS 15 2HG LYS 15 -15.243 7.678 0.407 125 HG3 LYS 15 3HG LYS 15 -16.287 7.469 -1.000 126 HD2 LYS 15 2HD LYS 15 -16.727 5.381 -0.380 127 HD3 LYS 15 3HD LYS 15 -15.008 4.985 -0.446 128 HE2 LYS 15 2HE LYS 15 -15.965 6.481 1.926 129 HE3 LYS 15 3HE LYS 15 -16.455 4.793 1.790 130 HZ1 LYS 15 3HZ LYS 15 -14.444 4.149 2.414 131 HZ2 LYS 15 1HZ LYS 15 -14.037 5.765 2.707 132 HZ3 LYS 15 2HZ LYS 15 -13.701 5.068 1.203 133 H LEU 16 H LEU 16 -13.982 9.359 -2.891 134 HA LEU 16 HA LEU 16 -16.501 10.519 -3.186 135 HB2 LEU 16 2HB LEU 16 -13.976 11.722 -4.278 136 HB3 LEU 16 3HB LEU 16 -15.389 12.551 -3.628 137 HG LEU 16 HG LEU 16 -13.318 11.005 -2.072 138 HD11 LEU 16 1HD1 LEU 16 -12.285 12.991 -2.252 139 HD12 LEU 16 2HD1 LEU 16 -13.433 13.487 -1.008 140 HD13 LEU 16 3HD1 LEU 16 -13.764 13.840 -2.704 141 HD21 LEU 16 3HD2 LEU 16 -15.165 10.567 -0.800 142 HD22 LEU 16 1HD2 LEU 16 -16.022 12.008 -1.347 143 HD23 LEU 16 2HD2 LEU 16 -14.728 12.151 -0.157 144 H THR 17 H THR 17 -14.108 9.603 -5.632 145 HA THR 17 HA THR 17 -14.252 9.319 -7.886 146 HB THR 17 HB THR 17 -17.237 9.138 -7.726 147 HG1 THR 17 HG1 THR 17 -15.353 7.399 -6.527 148 HG21 THR 17 3HG2 THR 17 -16.588 8.627 -9.866 149 HG22 THR 17 1HG2 THR 17 -16.503 7.024 -9.135 150 HG23 THR 17 2HG2 THR 17 -15.032 7.972 -9.355 151 H ALA 18 H ALA 18 -14.619 12.018 -6.673 152 HA ALA 18 HA ALA 18 -15.114 14.155 -7.297 153 HB1 ALA 18 1HB ALA 18 -15.237 14.208 -10.015 154 HB2 ALA 18 2HB ALA 18 -13.748 14.256 -9.071 155 HB3 ALA 18 3HB ALA 18 -14.325 12.725 -9.729 Start of MODEL 6 1 H1 VAL 1 H VAL 1 1.261 -1.077 -4.510 2 HA VAL 1 HA VAL 1 1.707 1.050 -3.527 3 HB VAL 1 HB VAL 1 0.543 1.003 -1.347 4 HG11 VAL 1 1HG1 VAL 1 -0.749 -0.658 -3.508 5 HG12 VAL 1 2HG1 VAL 1 -1.600 0.141 -2.184 6 HG13 VAL 1 3HG1 VAL 1 -0.755 1.102 -3.398 7 HG21 VAL 1 3HG2 VAL 1 -0.437 -1.286 -0.716 8 HG22 VAL 1 1HG2 VAL 1 0.862 -1.958 -1.702 9 HG23 VAL 1 2HG2 VAL 1 1.245 -0.963 -0.297 10 H ALA 2 H ALA 2 3.122 2.272 -2.403 11 HA ALA 2 HA ALA 2 5.009 0.872 -0.622 12 HB1 ALA 2 1HB ALA 2 5.707 1.903 -3.008 13 HB2 ALA 2 2HB ALA 2 5.963 3.310 -1.976 14 HB3 ALA 2 3HB ALA 2 6.802 1.798 -1.629 15 H PHE 3 H PHE 3 4.117 4.228 -1.456 16 HA PHE 3 HA PHE 3 4.647 5.207 1.152 17 HB2 PHE 3 2HB PHE 3 3.161 6.375 -1.200 18 HB3 PHE 3 3HB PHE 3 3.391 7.251 0.310 19 HD1 PHE 3 HD2 PHE 3 5.918 7.275 1.147 20 HD2 PHE 3 HD1 PHE 3 4.664 6.746 -2.885 21 HE1 PHE 3 HE2 PHE 3 8.120 8.045 0.365 22 HE2 PHE 3 HE1 PHE 3 6.864 7.514 -3.674 23 HZ PHE 3 HZ PHE 3 8.595 8.166 -2.048 24 H ALA 4 H ALA 4 3.191 5.951 2.739 25 HA ALA 4 HA ALA 4 0.798 4.332 2.954 26 HB1 ALA 4 1HB ALA 4 1.406 6.349 5.027 27 HB2 ALA 4 2HB ALA 4 0.928 4.658 5.190 28 HB3 ALA 4 3HB ALA 4 2.597 5.069 4.794 29 H LEU 5 H LEU 5 1.660 7.657 2.348 30 HA LEU 5 HA LEU 5 -0.917 8.766 2.838 31 HB2 LEU 5 2HB LEU 5 1.468 9.870 2.613 32 HB3 LEU 5 3HB LEU 5 0.984 10.026 0.925 33 HG LEU 5 HG LEU 5 0.541 12.080 2.126 34 HD11 LEU 5 1HD1 LEU 5 -1.162 10.856 0.449 35 HD12 LEU 5 2HD1 LEU 5 -1.441 12.461 1.122 36 HD13 LEU 5 3HD1 LEU 5 -2.210 11.053 1.855 37 HD21 LEU 5 3HD2 LEU 5 -1.616 11.024 3.793 38 HD22 LEU 5 1HD2 LEU 5 -0.363 12.207 4.169 39 HD23 LEU 5 2HD2 LEU 5 -0.008 10.483 4.276 40 H THR 6 H THR 6 0.793 7.726 -0.090 41 HA THR 6 HA THR 6 -1.084 8.498 -1.988 42 HB THR 6 HB THR 6 -0.133 6.791 -3.457 43 HG1 THR 6 HG1 THR 6 0.758 5.048 -2.652 44 HG21 THR 6 3HG2 THR 6 1.977 8.085 -1.726 45 HG22 THR 6 1HG2 THR 6 1.141 8.856 -3.074 46 HG23 THR 6 2HG2 THR 6 2.208 7.482 -3.367 47 H LEU 7 H LEU 7 -1.080 5.774 0.195 48 HA LEU 7 HA LEU 7 -3.021 4.188 -1.081 49 HB2 LEU 7 2HB LEU 7 -1.515 4.081 1.269 50 HB3 LEU 7 3HB LEU 7 -3.197 4.046 1.796 51 HG LEU 7 HG LEU 7 -1.916 2.119 -0.143 52 HD11 LEU 7 1HD1 LEU 7 -2.996 1.265 2.475 53 HD12 LEU 7 2HD1 LEU 7 -1.465 2.140 2.485 54 HD13 LEU 7 3HD1 LEU 7 -1.622 0.650 1.555 55 HD21 LEU 7 3HD2 LEU 7 -4.266 2.466 -0.644 56 HD22 LEU 7 1HD2 LEU 7 -4.687 2.192 1.047 57 HD23 LEU 7 2HD2 LEU 7 -4.023 0.875 0.079 58 H ASN 8 H ASN 8 -3.379 6.503 1.610 59 HA ASN 8 HA ASN 8 -6.169 6.353 1.790 60 HB2 ASN 8 2HB ASN 8 -4.113 8.349 2.646 61 HB3 ASN 8 3HB ASN 8 -5.815 8.795 2.731 62 HD21 ASN 8 1HD2 ASN 8 -4.001 5.816 3.392 63 HD22 ASN 8 2HD2 ASN 8 -4.616 5.596 4.991 64 H LEU 9 H LEU 9 -4.073 8.405 -0.169 65 HA LEU 9 HA LEU 9 -6.108 10.091 -1.178 66 HB2 LEU 9 2HB LEU 9 -3.789 10.740 -1.283 67 HB3 LEU 9 3HB LEU 9 -3.410 9.349 -2.296 68 HG LEU 9 HG LEU 9 -4.873 10.347 -4.067 69 HD11 LEU 9 1HD1 LEU 9 -6.263 11.782 -2.743 70 HD12 LEU 9 2HD1 LEU 9 -5.334 12.779 -3.862 71 HD13 LEU 9 3HD1 LEU 9 -4.861 12.684 -2.165 72 HD21 LEU 9 3HD2 LEU 9 -2.826 12.403 -3.509 73 HD22 LEU 9 1HD2 LEU 9 -3.105 11.439 -4.959 74 HD23 LEU 9 2HD2 LEU 9 -2.267 10.731 -3.578 75 H TYR 10 H TYR 10 -4.796 7.004 -2.231 76 HA TYR 10 HA TYR 10 -6.085 6.956 -4.760 77 HB2 TYR 10 2HB TYR 10 -4.457 5.153 -3.151 78 HB3 TYR 10 3HB TYR 10 -5.728 4.303 -4.022 79 HD1 TYR 10 HD1 TYR 10 -3.543 7.210 -4.895 80 HD2 TYR 10 HD2 TYR 10 -4.855 3.290 -5.900 81 HE1 TYR 10 HE1 TYR 10 -2.182 7.286 -6.943 82 HE2 TYR 10 HE2 TYR 10 -3.497 3.354 -7.950 83 HH TYR 10 HH TYR 10 -1.427 4.592 -8.749 84 H GLN 11 H GLN 11 -6.830 5.267 -1.708 85 HA GLN 11 HA GLN 11 -9.250 4.141 -2.547 86 HB2 GLN 11 2HB GLN 11 -9.743 3.861 -0.152 87 HB3 GLN 11 3HB GLN 11 -8.097 3.381 -0.542 88 HG2 GLN 11 2HG GLN 11 -7.408 5.708 0.211 89 HG3 GLN 11 3HG GLN 11 -9.029 5.844 0.889 90 HE21 GLN 11 1HE2 GLN 11 -6.157 3.783 0.905 91 HE22 GLN 11 2HE2 GLN 11 -6.316 3.272 2.548 92 H LYS 12 H LYS 12 -8.541 7.253 -1.038 93 HA LYS 12 HA LYS 12 -11.227 8.046 -0.643 94 HB2 LYS 12 2HB LYS 12 -9.322 9.100 0.513 95 HB3 LYS 12 3HB LYS 12 -8.764 9.762 -1.018 96 HG2 LYS 12 2HG LYS 12 -11.331 10.669 -0.929 97 HG3 LYS 12 3HG LYS 12 -10.877 10.688 0.777 98 HD2 LYS 12 2HD LYS 12 -10.274 12.807 -0.052 99 HD3 LYS 12 3HD LYS 12 -8.764 11.898 0.042 100 HE2 LYS 12 2HE LYS 12 -8.817 11.466 -2.322 101 HE3 LYS 12 3HE LYS 12 -10.422 12.183 -2.460 102 HZ1 LYS 12 3HZ LYS 12 -9.149 14.233 -1.439 103 HZ2 LYS 12 1HZ LYS 12 -9.161 13.937 -3.105 104 HZ3 LYS 12 2HZ LYS 12 -7.822 13.485 -2.177 105 H TYR 13 H TYR 13 -8.884 8.895 -3.190 106 HA TYR 13 HA TYR 13 -10.565 10.485 -4.734 107 HB2 TYR 13 2HB TYR 13 -8.136 10.325 -5.090 108 HB3 TYR 13 3HB TYR 13 -8.330 8.680 -5.685 109 HD1 TYR 13 HD1 TYR 13 -8.840 12.233 -6.442 110 HD2 TYR 13 HD2 TYR 13 -9.215 8.252 -7.897 111 HE1 TYR 13 HE1 TYR 13 -9.170 13.102 -8.719 112 HE2 TYR 13 HE2 TYR 13 -9.545 9.111 -10.178 113 HH TYR 13 HH TYR 13 -10.343 12.200 -10.881 114 H GLU 14 H GLU 14 -10.082 6.982 -4.779 115 HA GLU 14 HA GLU 14 -11.822 6.542 -7.004 116 HB2 GLU 14 2HB GLU 14 -10.177 4.922 -5.212 117 HB3 GLU 14 3HB GLU 14 -11.691 4.140 -5.644 118 HG2 GLU 14 2HG GLU 14 -11.164 4.064 -7.895 119 HG3 GLU 14 3HG GLU 14 -9.965 5.349 -7.760 120 H LYS 15 H LYS 15 -12.200 6.700 -3.542 121 HA LYS 15 HA LYS 15 -14.730 5.440 -3.371 122 HB2 LYS 15 2HB LYS 15 -13.396 5.687 -1.386 123 HB3 LYS 15 3HB LYS 15 -13.353 7.436 -1.571 124 HG2 LYS 15 2HG LYS 15 -15.732 7.569 -1.121 125 HG3 LYS 15 3HG LYS 15 -15.824 5.810 -1.002 126 HD2 LYS 15 2HD LYS 15 -13.931 6.191 0.805 127 HD3 LYS 15 3HD LYS 15 -14.668 7.792 0.895 128 HE2 LYS 15 2HE LYS 15 -16.895 6.469 1.083 129 HE3 LYS 15 3HE LYS 15 -15.854 5.118 1.530 130 HZ1 LYS 15 3HZ LYS 15 -16.586 7.449 3.050 131 HZ2 LYS 15 1HZ LYS 15 -14.926 7.127 3.078 132 HZ3 LYS 15 2HZ LYS 15 -16.024 5.944 3.581 133 H LEU 16 H LEU 16 -13.962 8.910 -3.034 134 HA LEU 16 HA LEU 16 -16.598 9.809 -3.282 135 HB2 LEU 16 2HB LEU 16 -14.207 11.387 -4.181 136 HB3 LEU 16 3HB LEU 16 -15.714 11.982 -3.487 137 HG LEU 16 HG LEU 16 -13.493 10.539 -2.045 138 HD11 LEU 16 1HD1 LEU 16 -13.520 13.113 -2.701 139 HD12 LEU 16 2HD1 LEU 16 -12.891 12.540 -1.157 140 HD13 LEU 16 3HD1 LEU 16 -14.522 13.203 -1.252 141 HD21 LEU 16 3HD2 LEU 16 -15.027 11.248 -0.045 142 HD22 LEU 16 1HD2 LEU 16 -15.320 9.738 -0.908 143 HD23 LEU 16 2HD2 LEU 16 -16.303 11.160 -1.262 144 H THR 17 H THR 17 -14.084 9.328 -5.719 145 HA THR 17 HA THR 17 -14.142 9.269 -7.995 146 HB THR 17 HB THR 17 -17.062 8.794 -8.127 147 HG1 THR 17 HG1 THR 17 -16.795 6.697 -7.206 148 HG21 THR 17 3HG2 THR 17 -16.006 6.707 -9.334 149 HG22 THR 17 1HG2 THR 17 -14.558 7.713 -9.337 150 HG23 THR 17 2HG2 THR 17 -16.031 8.285 -10.120 151 H ALA 18 H ALA 18 -14.817 11.791 -6.565 152 HA ALA 18 HA ALA 18 -15.506 13.914 -7.022 153 HB1 ALA 18 1HB ALA 18 -14.709 12.771 -9.627 154 HB2 ALA 18 2HB ALA 18 -15.627 14.277 -9.671 155 HB3 ALA 18 3HB ALA 18 -14.108 14.196 -8.778 Start of MODEL 7 1 H1 VAL 1 H VAL 1 4.508 -1.483 -1.957 2 HA VAL 1 HA VAL 1 4.384 0.877 -3.252 3 HB VAL 1 HB VAL 1 2.694 2.254 -2.172 4 HG11 VAL 1 1HG1 VAL 1 0.952 1.609 -3.508 5 HG12 VAL 1 2HG1 VAL 1 2.253 0.651 -4.217 6 HG13 VAL 1 3HG1 VAL 1 1.118 -0.096 -3.092 7 HG21 VAL 1 3HG2 VAL 1 2.000 -0.289 -0.721 8 HG22 VAL 1 1HG2 VAL 1 2.461 1.268 -0.034 9 HG23 VAL 1 2HG2 VAL 1 0.897 1.083 -0.829 10 H ALA 2 H ALA 2 5.772 2.278 -2.327 11 HA ALA 2 HA ALA 2 6.888 1.567 0.251 12 HB1 ALA 2 1HB ALA 2 8.464 3.500 -0.314 13 HB2 ALA 2 2HB ALA 2 8.528 2.067 -1.341 14 HB3 ALA 2 3HB ALA 2 7.680 3.511 -1.894 15 H PHE 3 H PHE 3 4.912 4.091 -1.148 16 HA PHE 3 HA PHE 3 4.937 5.558 1.393 17 HB2 PHE 3 2HB PHE 3 4.687 6.332 -1.399 18 HB3 PHE 3 3HB PHE 3 3.394 7.009 -0.414 19 HD1 PHE 3 HD1 PHE 3 4.497 7.743 2.053 20 HD2 PHE 3 HD2 PHE 3 6.359 7.844 -1.773 21 HE1 PHE 3 HE1 PHE 3 6.022 9.504 2.845 22 HE2 PHE 3 HE2 PHE 3 7.888 9.604 -0.987 23 HZ PHE 3 HZ PHE 3 7.721 10.435 1.325 24 H ALA 4 H ALA 4 3.280 5.404 2.748 25 HA ALA 4 HA ALA 4 0.990 3.803 2.073 26 HB1 ALA 4 1HB ALA 4 0.503 3.774 4.319 27 HB2 ALA 4 2HB ALA 4 2.247 4.038 4.352 28 HB3 ALA 4 3HB ALA 4 1.145 5.394 4.591 29 H LEU 5 H LEU 5 1.716 7.202 2.321 30 HA LEU 5 HA LEU 5 -0.823 8.285 2.622 31 HB2 LEU 5 2HB LEU 5 1.673 9.287 2.260 32 HB3 LEU 5 3HB LEU 5 0.926 9.678 0.712 33 HG LEU 5 HG LEU 5 -0.379 10.441 3.305 34 HD11 LEU 5 1HD1 LEU 5 1.467 11.662 3.725 35 HD12 LEU 5 2HD1 LEU 5 0.771 12.742 2.517 36 HD13 LEU 5 3HD1 LEU 5 2.027 11.594 2.054 37 HD21 LEU 5 3HD2 LEU 5 -1.408 10.500 0.879 38 HD22 LEU 5 1HD2 LEU 5 -0.490 12.002 0.774 39 HD23 LEU 5 2HD2 LEU 5 -1.708 11.800 2.033 40 H THR 6 H THR 6 0.833 7.212 -0.314 41 HA THR 6 HA THR 6 -1.000 8.106 -2.208 42 HB THR 6 HB THR 6 -0.141 6.332 -3.684 43 HG1 THR 6 HG1 THR 6 0.321 4.550 -2.605 44 HG21 THR 6 3HG2 THR 6 1.692 8.034 -2.069 45 HG22 THR 6 1HG2 THR 6 1.312 8.102 -3.789 46 HG23 THR 6 2HG2 THR 6 2.402 6.859 -3.176 47 H LEU 7 H LEU 7 -1.118 5.349 -0.067 48 HA LEU 7 HA LEU 7 -3.160 3.907 -1.377 49 HB2 LEU 7 2HB LEU 7 -1.555 3.303 0.624 50 HB3 LEU 7 3HB LEU 7 -2.918 3.864 1.591 51 HG LEU 7 HG LEU 7 -3.348 1.785 -0.515 52 HD11 LEU 7 1HD1 LEU 7 -2.048 1.405 2.157 53 HD12 LEU 7 2HD1 LEU 7 -1.584 0.745 0.589 54 HD13 LEU 7 3HD1 LEU 7 -3.014 0.128 1.417 55 HD21 LEU 7 3HD2 LEU 7 -4.945 1.081 1.439 56 HD22 LEU 7 1HD2 LEU 7 -5.375 2.410 0.363 57 HD23 LEU 7 2HD2 LEU 7 -4.705 2.750 1.958 58 H ASN 8 H ASN 8 -3.289 6.191 1.352 59 HA ASN 8 HA ASN 8 -6.087 6.151 1.646 60 HB2 ASN 8 2HB ASN 8 -3.939 7.375 2.941 61 HB3 ASN 8 3HB ASN 8 -4.913 8.715 2.342 62 HD21 ASN 8 1HD2 ASN 8 -4.877 5.886 4.382 63 HD22 ASN 8 2HD2 ASN 8 -6.269 6.302 5.317 64 H LEU 9 H LEU 9 -3.941 8.226 -0.249 65 HA LEU 9 HA LEU 9 -5.888 10.051 -1.135 66 HB2 LEU 9 2HB LEU 9 -3.379 10.274 -1.285 67 HB3 LEU 9 3HB LEU 9 -3.449 9.192 -2.675 68 HG LEU 9 HG LEU 9 -5.067 11.706 -2.672 69 HD11 LEU 9 1HD1 LEU 9 -2.278 11.692 -2.320 70 HD12 LEU 9 2HD1 LEU 9 -3.312 13.057 -2.738 71 HD13 LEU 9 3HD1 LEU 9 -2.570 12.091 -4.013 72 HD21 LEU 9 3HD2 LEU 9 -5.584 10.477 -4.538 73 HD22 LEU 9 1HD2 LEU 9 -3.970 9.776 -4.660 74 HD23 LEU 9 2HD2 LEU 9 -4.245 11.448 -5.151 75 H TYR 10 H TYR 10 -4.694 7.026 -2.544 76 HA TYR 10 HA TYR 10 -6.193 7.158 -4.926 77 HB2 TYR 10 2HB TYR 10 -4.223 5.564 -4.151 78 HB3 TYR 10 3HB TYR 10 -5.559 4.514 -3.689 79 HD1 TYR 10 HD2 TYR 10 -4.069 6.336 -6.557 80 HD2 TYR 10 HD1 TYR 10 -6.702 3.239 -5.304 81 HE1 TYR 10 HE2 TYR 10 -4.251 5.558 -8.883 82 HE2 TYR 10 HE1 TYR 10 -6.891 2.451 -7.626 83 HH TYR 10 HH TYR 10 -6.489 3.003 -9.796 84 H GLN 11 H GLN 11 -6.816 5.392 -1.895 85 HA GLN 11 HA GLN 11 -9.309 4.348 -2.631 86 HB2 GLN 11 2HB GLN 11 -7.671 4.107 -0.455 87 HB3 GLN 11 3HB GLN 11 -9.010 5.031 0.214 88 HG2 GLN 11 2HG GLN 11 -9.459 2.519 -1.356 89 HG3 GLN 11 3HG GLN 11 -9.112 2.490 0.372 90 HE21 GLN 11 1HE2 GLN 11 -11.524 2.422 -1.816 91 HE22 GLN 11 2HE2 GLN 11 -12.818 3.053 -0.861 92 H LYS 12 H LYS 12 -8.450 7.363 -0.984 93 HA LYS 12 HA LYS 12 -11.064 8.231 -0.431 94 HB2 LYS 12 2HB LYS 12 -9.002 9.200 0.565 95 HB3 LYS 12 3HB LYS 12 -8.629 9.936 -0.989 96 HG2 LYS 12 2HG LYS 12 -11.132 10.862 -0.605 97 HG3 LYS 12 3HG LYS 12 -10.577 10.730 1.065 98 HD2 LYS 12 2HD LYS 12 -10.036 12.924 0.313 99 HD3 LYS 12 3HD LYS 12 -8.527 12.011 0.381 100 HE2 LYS 12 2HE LYS 12 -9.526 11.585 -2.189 101 HE3 LYS 12 3HE LYS 12 -9.807 13.295 -1.866 102 HZ1 LYS 12 3HZ LYS 12 -7.273 12.840 -0.958 103 HZ2 LYS 12 1HZ LYS 12 -7.689 13.584 -2.420 104 HZ3 LYS 12 2HZ LYS 12 -7.353 11.927 -2.380 105 H TYR 13 H TYR 13 -8.928 8.912 -3.188 106 HA TYR 13 HA TYR 13 -10.691 10.617 -4.558 107 HB2 TYR 13 2HB TYR 13 -8.296 10.451 -5.091 108 HB3 TYR 13 3HB TYR 13 -8.539 8.814 -5.688 109 HD1 TYR 13 HD2 TYR 13 -9.205 12.377 -6.341 110 HD2 TYR 13 HD1 TYR 13 -9.456 8.412 -7.864 111 HE1 TYR 13 HE2 TYR 13 -9.692 13.274 -8.579 112 HE2 TYR 13 HE1 TYR 13 -9.942 9.298 -10.107 113 HH TYR 13 HH TYR 13 -10.268 12.785 -10.673 114 H GLU 14 H GLU 14 -10.277 7.113 -4.624 115 HA GLU 14 HA GLU 14 -12.132 6.693 -6.760 116 HB2 GLU 14 2HB GLU 14 -10.539 5.006 -4.927 117 HB3 GLU 14 3HB GLU 14 -12.025 4.284 -5.528 118 HG2 GLU 14 2HG GLU 14 -10.121 5.570 -7.430 119 HG3 GLU 14 3HG GLU 14 -9.804 3.947 -6.820 120 H LYS 15 H LYS 15 -12.364 7.024 -3.319 121 HA LYS 15 HA LYS 15 -14.991 5.857 -3.119 122 HB2 LYS 15 2HB LYS 15 -13.338 5.843 -1.246 123 HB3 LYS 15 3HB LYS 15 -13.528 7.587 -1.118 124 HG2 LYS 15 2HG LYS 15 -15.646 7.431 -0.241 125 HG3 LYS 15 3HG LYS 15 -15.936 5.838 -0.946 126 HD2 LYS 15 2HD LYS 15 -14.581 4.770 0.669 127 HD3 LYS 15 3HD LYS 15 -13.891 6.302 1.212 128 HE2 LYS 15 2HE LYS 15 -16.430 6.837 1.733 129 HE3 LYS 15 3HE LYS 15 -16.534 5.079 1.814 130 HZ1 LYS 15 3HZ LYS 15 -15.714 6.753 3.818 131 HZ2 LYS 15 1HZ LYS 15 -14.276 6.072 3.242 132 HZ3 LYS 15 2HZ LYS 15 -15.529 5.072 3.778 133 H LEU 16 H LEU 16 -13.617 9.081 -3.388 134 HA LEU 16 HA LEU 16 -16.003 10.510 -2.849 135 HB2 LEU 16 2HB LEU 16 -13.463 11.229 -4.286 136 HB3 LEU 16 3HB LEU 16 -14.792 12.369 -4.091 137 HG LEU 16 HG LEU 16 -13.324 11.065 -1.802 138 HD11 LEU 16 1HD1 LEU 16 -12.014 12.981 -1.576 139 HD12 LEU 16 2HD1 LEU 16 -13.029 13.919 -2.670 140 HD13 LEU 16 3HD1 LEU 16 -11.986 12.648 -3.308 141 HD21 LEU 16 3HD2 LEU 16 -14.428 13.291 -0.800 142 HD22 LEU 16 1HD2 LEU 16 -15.238 11.724 -0.796 143 HD23 LEU 16 2HD2 LEU 16 -15.619 12.910 -2.045 144 H THR 17 H THR 17 -14.849 8.815 -5.607 145 HA THR 17 HA THR 17 -15.764 8.394 -7.649 146 HB THR 17 HB THR 17 -18.269 9.845 -6.844 147 HG1 THR 17 HG1 THR 17 -17.230 7.425 -5.832 148 HG21 THR 17 3HG2 THR 17 -17.465 7.829 -8.835 149 HG22 THR 17 1HG2 THR 17 -18.749 9.034 -8.898 150 HG23 THR 17 2HG2 THR 17 -19.003 7.520 -8.029 151 H ALA 18 H ALA 18 -14.477 11.033 -6.919 152 HA ALA 18 HA ALA 18 -14.018 13.053 -7.872 153 HB1 ALA 18 1HB ALA 18 -15.034 12.176 -10.511 154 HB2 ALA 18 2HB ALA 18 -13.493 12.916 -10.074 155 HB3 ALA 18 3HB ALA 18 -13.763 11.199 -9.774 Start of MODEL 8 1 H1 VAL 1 H VAL 1 2.551 0.083 -0.334 2 HA VAL 1 HA VAL 1 4.331 -0.461 -2.605 3 HB VAL 1 HB VAL 1 3.256 1.540 -3.642 4 HG11 VAL 1 1HG1 VAL 1 2.192 -0.201 -4.568 5 HG12 VAL 1 2HG1 VAL 1 1.963 -1.011 -3.017 6 HG13 VAL 1 3HG1 VAL 1 0.850 0.261 -3.522 7 HG21 VAL 1 3HG2 VAL 1 1.593 2.748 -2.646 8 HG22 VAL 1 1HG2 VAL 1 1.070 1.402 -1.634 9 HG23 VAL 1 2HG2 VAL 1 2.525 2.305 -1.216 10 H ALA 2 H ALA 2 5.346 0.231 0.027 11 HA ALA 2 HA ALA 2 6.862 1.605 1.029 12 HB1 ALA 2 1HB ALA 2 7.531 2.641 -1.708 13 HB2 ALA 2 2HB ALA 2 8.597 2.412 -0.322 14 HB3 ALA 2 3HB ALA 2 7.972 1.013 -1.194 15 H PHE 3 H PHE 3 4.152 2.626 0.614 16 HA PHE 3 HA PHE 3 4.549 5.281 1.482 17 HB2 PHE 3 2HB PHE 3 4.558 4.994 -1.324 18 HB3 PHE 3 3HB PHE 3 2.991 5.678 -0.906 19 HD1 PHE 3 HD1 PHE 3 2.878 7.821 0.339 20 HD2 PHE 3 HD2 PHE 3 6.540 6.272 -1.180 21 HE1 PHE 3 HE1 PHE 3 3.907 10.044 0.564 22 HE2 PHE 3 HE2 PHE 3 7.575 8.492 -0.957 23 HZ PHE 3 HZ PHE 3 6.260 10.382 -0.083 24 H ALA 4 H ALA 4 2.956 5.553 2.884 25 HA ALA 4 HA ALA 4 0.500 4.018 2.610 26 HB1 ALA 4 1HB ALA 4 2.012 4.615 4.774 27 HB2 ALA 4 2HB ALA 4 0.762 5.854 4.888 28 HB3 ALA 4 3HB ALA 4 0.313 4.150 4.846 29 H LEU 5 H LEU 5 1.633 7.284 2.284 30 HA LEU 5 HA LEU 5 -0.783 8.676 2.559 31 HB2 LEU 5 2HB LEU 5 1.502 9.673 2.438 32 HB3 LEU 5 3HB LEU 5 1.489 9.361 0.703 33 HG LEU 5 HG LEU 5 -0.846 10.861 1.449 34 HD11 LEU 5 1HD1 LEU 5 0.605 12.967 1.937 35 HD12 LEU 5 2HD1 LEU 5 1.774 11.790 2.538 36 HD13 LEU 5 3HD1 LEU 5 0.164 11.877 3.252 37 HD21 LEU 5 3HD2 LEU 5 1.544 11.657 -0.206 38 HD22 LEU 5 1HD2 LEU 5 -0.088 12.321 -0.292 39 HD23 LEU 5 2HD2 LEU 5 0.214 10.658 -0.795 40 H THR 6 H THR 6 0.761 7.297 -0.328 41 HA THR 6 HA THR 6 -1.126 8.122 -2.211 42 HB THR 6 HB THR 6 1.041 7.158 -2.845 43 HG1 THR 6 HG1 THR 6 -0.228 6.981 -4.568 44 HG21 THR 6 3HG2 THR 6 1.637 4.939 -2.538 45 HG22 THR 6 1HG2 THR 6 -0.031 4.412 -2.325 46 HG23 THR 6 2HG2 THR 6 0.784 5.298 -1.037 47 H LEU 7 H LEU 7 -1.203 5.514 0.098 48 HA LEU 7 HA LEU 7 -3.243 3.960 -1.062 49 HB2 LEU 7 2HB LEU 7 -1.637 3.671 1.076 50 HB3 LEU 7 3HB LEU 7 -3.135 4.131 1.884 51 HG LEU 7 HG LEU 7 -4.143 2.208 0.392 52 HD11 LEU 7 1HD1 LEU 7 -2.518 1.310 -0.885 53 HD12 LEU 7 2HD1 LEU 7 -2.167 0.395 0.581 54 HD13 LEU 7 3HD1 LEU 7 -1.226 1.835 0.195 55 HD21 LEU 7 3HD2 LEU 7 -2.475 1.334 2.717 56 HD22 LEU 7 1HD2 LEU 7 -4.108 0.847 2.264 57 HD23 LEU 7 2HD2 LEU 7 -3.824 2.445 2.953 58 H ASN 8 H ASN 8 -3.440 6.368 1.564 59 HA ASN 8 HA ASN 8 -6.249 6.372 1.723 60 HB2 ASN 8 2HB ASN 8 -4.251 8.510 2.494 61 HB3 ASN 8 3HB ASN 8 -5.954 8.526 2.943 62 HD21 ASN 8 1HD2 ASN 8 -3.714 8.518 4.706 63 HD22 ASN 8 2HD2 ASN 8 -3.811 7.076 5.653 64 H LEU 9 H LEU 9 -3.996 8.152 -0.282 65 HA LEU 9 HA LEU 9 -5.787 10.119 -1.227 66 HB2 LEU 9 2HB LEU 9 -3.504 10.538 -1.550 67 HB3 LEU 9 3HB LEU 9 -3.231 8.959 -2.286 68 HG LEU 9 HG LEU 9 -4.461 9.695 -4.284 69 HD11 LEU 9 1HD1 LEU 9 -5.138 11.914 -2.540 70 HD12 LEU 9 2HD1 LEU 9 -5.905 11.370 -4.032 71 HD13 LEU 9 3HD1 LEU 9 -4.510 12.447 -4.100 72 HD21 LEU 9 3HD2 LEU 9 -2.141 11.386 -3.378 73 HD22 LEU 9 1HD2 LEU 9 -2.783 11.420 -5.020 74 HD23 LEU 9 2HD2 LEU 9 -2.101 9.928 -4.371 75 H TYR 10 H TYR 10 -4.802 6.979 -2.570 76 HA TYR 10 HA TYR 10 -6.420 7.134 -4.880 77 HB2 TYR 10 2HB TYR 10 -4.723 5.151 -3.585 78 HB3 TYR 10 3HB TYR 10 -6.144 4.425 -4.328 79 HD1 TYR 10 HD1 TYR 10 -3.318 6.740 -5.060 80 HD2 TYR 10 HD2 TYR 10 -6.164 3.988 -6.617 81 HE1 TYR 10 HE1 TYR 10 -2.219 6.856 -7.257 82 HE2 TYR 10 HE2 TYR 10 -5.072 4.096 -8.818 83 HH TYR 10 HH TYR 10 -2.532 6.396 -9.499 84 H GLN 11 H GLN 11 -6.908 5.464 -1.774 85 HA GLN 11 HA GLN 11 -9.428 4.397 -2.329 86 HB2 GLN 11 2HB GLN 11 -7.693 4.544 -0.105 87 HB3 GLN 11 3HB GLN 11 -9.252 5.150 0.438 88 HG2 GLN 11 2HG GLN 11 -8.849 2.522 -0.968 89 HG3 GLN 11 3HG GLN 11 -8.934 2.719 0.781 90 HE21 GLN 11 1HE2 GLN 11 -10.656 1.563 -1.573 91 HE22 GLN 11 2HE2 GLN 11 -12.254 2.039 -1.121 92 H LYS 12 H LYS 12 -8.538 7.489 -0.832 93 HA LYS 12 HA LYS 12 -11.154 8.380 -0.314 94 HB2 LYS 12 2HB LYS 12 -9.146 9.390 0.694 95 HB3 LYS 12 3HB LYS 12 -8.674 10.017 -0.880 96 HG2 LYS 12 2HG LYS 12 -11.240 10.965 -0.570 97 HG3 LYS 12 3HG LYS 12 -10.564 11.069 1.057 98 HD2 LYS 12 2HD LYS 12 -10.122 13.133 -0.088 99 HD3 LYS 12 3HD LYS 12 -8.599 12.259 0.097 100 HE2 LYS 12 2HE LYS 12 -8.592 11.602 -2.173 101 HE3 LYS 12 3HE LYS 12 -10.273 12.083 -2.395 102 HZ1 LYS 12 3HZ LYS 12 -9.267 14.403 -1.694 103 HZ2 LYS 12 1HZ LYS 12 -9.249 13.873 -3.300 104 HZ3 LYS 12 2HZ LYS 12 -7.860 13.727 -2.346 105 H TYR 13 H TYR 13 -8.995 8.980 -3.074 106 HA TYR 13 HA TYR 13 -10.754 10.641 -4.505 107 HB2 TYR 13 2HB TYR 13 -8.260 10.266 -4.906 108 HB3 TYR 13 3HB TYR 13 -8.724 8.806 -5.772 109 HD1 TYR 13 HD2 TYR 13 -9.507 12.459 -5.693 110 HD2 TYR 13 HD1 TYR 13 -9.073 8.945 -8.053 111 HE1 TYR 13 HE2 TYR 13 -9.867 13.790 -7.730 112 HE2 TYR 13 HE1 TYR 13 -9.431 10.267 -10.096 113 HH TYR 13 HH TYR 13 -10.414 12.352 -10.792 114 H GLU 14 H GLU 14 -10.323 7.140 -4.466 115 HA GLU 14 HA GLU 14 -12.147 6.648 -6.612 116 HB2 GLU 14 2HB GLU 14 -10.223 5.159 -5.458 117 HB3 GLU 14 3HB GLU 14 -11.629 4.513 -4.622 118 HG2 GLU 14 2HG GLU 14 -12.647 4.237 -6.956 119 HG3 GLU 14 3HG GLU 14 -11.003 4.468 -7.549 120 H LYS 15 H LYS 15 -12.425 7.070 -3.182 121 HA LYS 15 HA LYS 15 -15.045 5.896 -2.977 122 HB2 LYS 15 2HB LYS 15 -13.357 6.018 -1.099 123 HB3 LYS 15 3HB LYS 15 -13.697 7.741 -1.004 124 HG2 LYS 15 2HG LYS 15 -15.704 7.432 -0.016 125 HG3 LYS 15 3HG LYS 15 -16.030 5.937 -0.895 126 HD2 LYS 15 2HD LYS 15 -14.382 4.779 0.540 127 HD3 LYS 15 3HD LYS 15 -14.163 6.273 1.452 128 HE2 LYS 15 2HE LYS 15 -16.521 6.238 2.083 129 HE3 LYS 15 3HE LYS 15 -16.756 4.761 1.150 130 HZ1 LYS 15 3HZ LYS 15 -14.909 5.012 3.461 131 HZ2 LYS 15 1HZ LYS 15 -15.283 3.594 2.617 132 HZ3 LYS 15 2HZ LYS 15 -16.469 4.363 3.547 133 H LEU 16 H LEU 16 -13.701 9.148 -3.235 134 HA LEU 16 HA LEU 16 -16.145 10.529 -2.847 135 HB2 LEU 16 2HB LEU 16 -13.537 11.296 -4.127 136 HB3 LEU 16 3HB LEU 16 -14.900 12.409 -4.020 137 HG LEU 16 HG LEU 16 -13.473 11.163 -1.671 138 HD11 LEU 16 1HD1 LEU 16 -13.403 14.070 -2.124 139 HD12 LEU 16 2HD1 LEU 16 -12.463 13.096 -3.253 140 HD13 LEU 16 3HD1 LEU 16 -12.154 12.980 -1.521 141 HD21 LEU 16 3HD2 LEU 16 -14.773 13.015 -0.473 142 HD22 LEU 16 1HD2 LEU 16 -15.663 11.574 -0.966 143 HD23 LEU 16 2HD2 LEU 16 -15.789 13.055 -1.915 144 H THR 17 H THR 17 -14.790 8.850 -5.522 145 HA THR 17 HA THR 17 -15.568 8.403 -7.615 146 HB THR 17 HB THR 17 -18.153 9.812 -7.121 147 HG1 THR 17 HG1 THR 17 -18.687 7.647 -6.036 148 HG21 THR 17 3HG2 THR 17 -19.055 8.152 -8.478 149 HG22 THR 17 1HG2 THR 17 -17.750 7.018 -8.131 150 HG23 THR 17 2HG2 THR 17 -17.459 8.403 -9.184 151 H ALA 18 H ALA 18 -14.382 11.070 -6.818 152 HA ALA 18 HA ALA 18 -13.905 13.096 -7.751 153 HB1 ALA 18 1HB ALA 18 -13.238 11.431 -9.546 154 HB2 ALA 18 2HB ALA 18 -14.737 11.870 -10.365 155 HB3 ALA 18 3HB ALA 18 -13.503 13.094 -10.070 Start of MODEL 9 1 H1 VAL 1 H VAL 1 -1.534 -0.251 -0.608 2 HA VAL 1 HA VAL 1 0.871 -1.173 -1.641 3 HB VAL 1 HB VAL 1 -0.365 -1.364 -3.833 4 HG11 VAL 1 1HG1 VAL 1 -2.304 -2.735 -2.447 5 HG12 VAL 1 2HG1 VAL 1 -0.700 -3.345 -2.855 6 HG13 VAL 1 3HG1 VAL 1 -0.991 -2.612 -1.277 7 HG21 VAL 1 3HG2 VAL 1 -1.973 0.611 -2.711 8 HG22 VAL 1 1HG2 VAL 1 -2.274 -0.279 -4.203 9 HG23 VAL 1 2HG2 VAL 1 -2.966 -0.846 -2.683 10 H ALA 2 H ALA 2 0.859 1.735 -0.980 11 HA ALA 2 HA ALA 2 2.582 2.625 -3.010 12 HB1 ALA 2 1HB ALA 2 1.112 4.517 -3.853 13 HB2 ALA 2 2HB ALA 2 0.751 2.901 -4.462 14 HB3 ALA 2 3HB ALA 2 -0.251 3.610 -3.195 15 H PHE 3 H PHE 3 3.524 2.859 -0.809 16 HA PHE 3 HA PHE 3 4.288 4.157 0.894 17 HB2 PHE 3 2HB PHE 3 3.604 5.975 -1.244 18 HB3 PHE 3 3HB PHE 3 3.342 6.739 0.320 19 HD1 PHE 3 HD2 PHE 3 5.376 6.047 2.044 20 HD2 PHE 3 HD1 PHE 3 5.627 6.447 -2.186 21 HE1 PHE 3 HE2 PHE 3 7.789 6.486 2.232 22 HE2 PHE 3 HE1 PHE 3 8.042 6.886 -2.005 23 HZ PHE 3 HZ PHE 3 9.125 6.908 0.207 24 H ALA 4 H ALA 4 3.436 6.112 2.423 25 HA ALA 4 HA ALA 4 0.956 5.068 3.538 26 HB1 ALA 4 1HB ALA 4 2.277 5.317 5.341 27 HB2 ALA 4 2HB ALA 4 3.276 6.550 4.570 28 HB3 ALA 4 3HB ALA 4 1.723 6.991 5.280 29 H LEU 5 H LEU 5 2.137 7.847 1.843 30 HA LEU 5 HA LEU 5 -0.232 9.424 2.477 31 HB2 LEU 5 2HB LEU 5 2.403 10.065 1.902 32 HB3 LEU 5 3HB LEU 5 1.524 10.518 0.443 33 HG LEU 5 HG LEU 5 0.044 11.550 2.599 34 HD11 LEU 5 1HD1 LEU 5 3.003 12.026 2.899 35 HD12 LEU 5 2HD1 LEU 5 1.911 11.302 4.078 36 HD13 LEU 5 3HD1 LEU 5 1.752 13.008 3.662 37 HD21 LEU 5 3HD2 LEU 5 1.902 12.833 0.601 38 HD22 LEU 5 1HD2 LEU 5 0.772 13.718 1.627 39 HD23 LEU 5 2HD2 LEU 5 0.165 12.573 0.431 40 H THR 6 H THR 6 1.450 8.348 -0.481 41 HA THR 6 HA THR 6 -0.514 9.033 -2.312 42 HB THR 6 HB THR 6 0.729 6.531 -3.065 43 HG1 THR 6 HG1 THR 6 2.523 8.598 -2.279 44 HG21 THR 6 3HG2 THR 6 -0.100 8.327 -4.578 45 HG22 THR 6 1HG2 THR 6 1.565 7.846 -4.903 46 HG23 THR 6 2HG2 THR 6 1.233 9.345 -4.034 47 H LEU 7 H LEU 7 -0.382 6.360 -0.098 48 HA LEU 7 HA LEU 7 -2.298 4.701 -1.369 49 HB2 LEU 7 2HB LEU 7 -0.921 3.660 0.213 50 HB3 LEU 7 3HB LEU 7 -1.237 4.897 1.428 51 HG LEU 7 HG LEU 7 -3.545 3.259 0.550 52 HD11 LEU 7 1HD1 LEU 7 -1.738 1.601 0.736 53 HD12 LEU 7 2HD1 LEU 7 -2.957 1.410 1.996 54 HD13 LEU 7 3HD1 LEU 7 -1.409 2.165 2.375 55 HD21 LEU 7 3HD2 LEU 7 -3.159 3.456 3.365 56 HD22 LEU 7 1HD2 LEU 7 -4.406 4.200 2.364 57 HD23 LEU 7 2HD2 LEU 7 -2.881 5.042 2.643 58 H ASN 8 H ASN 8 -2.576 6.925 1.404 59 HA ASN 8 HA ASN 8 -5.348 6.664 1.737 60 HB2 ASN 8 2HB ASN 8 -3.617 7.738 3.311 61 HB3 ASN 8 3HB ASN 8 -3.835 9.196 2.348 62 HD21 ASN 8 1HD2 ASN 8 -5.206 10.569 3.192 63 HD22 ASN 8 2HD2 ASN 8 -6.597 10.177 4.139 64 H LEU 9 H LEU 9 -3.438 8.955 -0.171 65 HA LEU 9 HA LEU 9 -5.589 10.557 -1.030 66 HB2 LEU 9 2HB LEU 9 -2.778 10.323 -1.545 67 HB3 LEU 9 3HB LEU 9 -3.646 10.531 -3.065 68 HG LEU 9 HG LEU 9 -2.806 12.648 -2.066 69 HD11 LEU 9 1HD1 LEU 9 -4.444 13.620 -3.197 70 HD12 LEU 9 2HD1 LEU 9 -5.602 13.248 -1.920 71 HD13 LEU 9 3HD1 LEU 9 -5.307 12.081 -3.210 72 HD21 LEU 9 3HD2 LEU 9 -3.462 11.731 0.311 73 HD22 LEU 9 1HD2 LEU 9 -4.995 12.524 -0.053 74 HD23 LEU 9 2HD2 LEU 9 -3.500 13.460 -0.041 75 H TYR 10 H TYR 10 -3.979 7.776 -2.544 76 HA TYR 10 HA TYR 10 -5.534 7.756 -4.894 77 HB2 TYR 10 2HB TYR 10 -3.456 6.553 -4.847 78 HB3 TYR 10 3HB TYR 10 -3.996 5.563 -3.496 79 HD1 TYR 10 HD1 TYR 10 -4.291 6.142 -7.108 80 HD2 TYR 10 HD2 TYR 10 -5.482 3.688 -3.843 81 HE1 TYR 10 HE1 TYR 10 -5.129 4.455 -8.690 82 HE2 TYR 10 HE2 TYR 10 -6.323 1.994 -5.415 83 HH TYR 10 HH TYR 10 -6.119 1.301 -7.658 84 H GLN 11 H GLN 11 -5.806 5.815 -1.919 85 HA GLN 11 HA GLN 11 -8.076 4.366 -2.622 86 HB2 GLN 11 2HB GLN 11 -6.707 3.815 -0.676 87 HB3 GLN 11 3HB GLN 11 -7.205 5.303 0.117 88 HG2 GLN 11 2HG GLN 11 -9.305 3.386 -0.746 89 HG3 GLN 11 3HG GLN 11 -8.335 2.999 0.675 90 HE21 GLN 11 1HE2 GLN 11 -8.017 5.174 2.041 91 HE22 GLN 11 2HE2 GLN 11 -9.512 5.933 2.458 92 H LYS 12 H LYS 12 -7.795 7.522 -1.042 93 HA LYS 12 HA LYS 12 -10.556 7.892 -0.572 94 HB2 LYS 12 2HB LYS 12 -8.979 9.231 0.637 95 HB3 LYS 12 3HB LYS 12 -8.277 9.852 -0.851 96 HG2 LYS 12 2HG LYS 12 -11.153 10.363 -0.497 97 HG3 LYS 12 3HG LYS 12 -10.079 11.182 0.640 98 HD2 LYS 12 2HD LYS 12 -9.457 12.647 -0.916 99 HD3 LYS 12 3HD LYS 12 -9.026 11.349 -2.033 100 HE2 LYS 12 2HE LYS 12 -10.697 12.196 -3.278 101 HE3 LYS 12 3HE LYS 12 -11.726 11.271 -2.185 102 HZ1 LYS 12 3HZ LYS 12 -11.381 14.133 -2.416 103 HZ2 LYS 12 1HZ LYS 12 -11.412 13.555 -0.826 104 HZ3 LYS 12 2HZ LYS 12 -12.710 13.242 -1.865 105 H TYR 13 H TYR 13 -8.446 9.218 -3.123 106 HA TYR 13 HA TYR 13 -10.364 10.568 -4.585 107 HB2 TYR 13 2HB TYR 13 -8.038 10.838 -5.115 108 HB3 TYR 13 3HB TYR 13 -7.874 9.133 -5.518 109 HD1 TYR 13 HD1 TYR 13 -8.793 8.259 -7.620 110 HD2 TYR 13 HD2 TYR 13 -8.975 12.405 -6.683 111 HE1 TYR 13 HE1 TYR 13 -9.294 8.763 -9.975 112 HE2 TYR 13 HE2 TYR 13 -9.478 12.920 -9.035 113 HH TYR 13 HH TYR 13 -10.113 10.396 -11.375 114 H GLU 14 H GLU 14 -9.437 7.158 -4.753 115 HA GLU 14 HA GLU 14 -11.195 6.553 -6.925 116 HB2 GLU 14 2HB GLU 14 -9.060 5.290 -6.010 117 HB3 GLU 14 3HB GLU 14 -10.252 4.446 -5.032 118 HG2 GLU 14 2HG GLU 14 -10.848 4.664 -7.911 119 HG3 GLU 14 3HG GLU 14 -9.486 3.637 -7.465 120 H LYS 15 H LYS 15 -11.435 6.524 -3.439 121 HA LYS 15 HA LYS 15 -13.782 4.960 -3.226 122 HB2 LYS 15 2HB LYS 15 -12.282 5.413 -1.325 123 HB3 LYS 15 3HB LYS 15 -12.745 7.109 -1.368 124 HG2 LYS 15 2HG LYS 15 -14.112 6.366 0.292 125 HG3 LYS 15 3HG LYS 15 -15.165 6.111 -1.102 126 HD2 LYS 15 2HD LYS 15 -13.561 3.798 -0.828 127 HD3 LYS 15 3HD LYS 15 -14.179 4.200 0.776 128 HE2 LYS 15 2HE LYS 15 -15.703 2.702 -0.394 129 HE3 LYS 15 3HE LYS 15 -16.453 4.273 -0.117 130 HZ1 LYS 15 3HZ LYS 15 -16.813 3.344 -2.376 131 HZ2 LYS 15 1HZ LYS 15 -15.154 3.499 -2.669 132 HZ3 LYS 15 2HZ LYS 15 -16.092 4.875 -2.375 133 H LEU 16 H LEU 16 -13.441 8.485 -2.776 134 HA LEU 16 HA LEU 16 -16.223 8.972 -3.007 135 HB2 LEU 16 2HB LEU 16 -13.810 10.758 -3.148 136 HB3 LEU 16 3HB LEU 16 -15.452 11.376 -3.311 137 HG LEU 16 HG LEU 16 -15.853 10.259 -1.014 138 HD11 LEU 16 1HD1 LEU 16 -12.969 9.906 -1.385 139 HD12 LEU 16 2HD1 LEU 16 -14.092 9.060 -0.321 140 HD13 LEU 16 3HD1 LEU 16 -13.430 10.622 0.159 141 HD21 LEU 16 3HD2 LEU 16 -15.218 12.803 -1.806 142 HD22 LEU 16 1HD2 LEU 16 -14.034 12.491 -0.537 143 HD23 LEU 16 2HD2 LEU 16 -15.757 12.336 -0.193 144 H THR 17 H THR 17 -13.706 8.570 -5.313 145 HA THR 17 HA THR 17 -13.693 8.547 -7.590 146 HB THR 17 HB THR 17 -16.604 9.012 -7.883 147 HG1 THR 17 HG1 THR 17 -17.123 6.990 -7.031 148 HG21 THR 17 3HG2 THR 17 -16.377 7.067 -9.389 149 HG22 THR 17 1HG2 THR 17 -14.680 6.930 -8.928 150 HG23 THR 17 2HG2 THR 17 -15.248 8.361 -9.789 151 H ALA 18 H ALA 18 -13.777 11.091 -5.956 152 HA ALA 18 HA ALA 18 -13.815 13.349 -6.276 153 HB1 ALA 18 1HB ALA 18 -13.458 13.758 -8.964 154 HB2 ALA 18 2HB ALA 18 -12.173 13.493 -7.785 155 HB3 ALA 18 3HB ALA 18 -12.799 12.139 -8.727 Start of MODEL 10 1 H1 VAL 1 H VAL 1 1.730 3.101 -5.877 2 HA VAL 1 HA VAL 1 0.659 3.595 -3.673 3 HB VAL 1 HB VAL 1 0.358 0.593 -3.578 4 HG11 VAL 1 1HG1 VAL 1 -0.036 0.850 -1.407 5 HG12 VAL 1 2HG1 VAL 1 0.435 2.544 -1.561 6 HG13 VAL 1 3HG1 VAL 1 -1.258 2.079 -1.732 7 HG21 VAL 1 3HG2 VAL 1 -2.149 1.291 -3.556 8 HG22 VAL 1 1HG2 VAL 1 -1.561 2.744 -4.365 9 HG23 VAL 1 2HG2 VAL 1 -1.294 1.160 -5.093 10 H ALA 2 H ALA 2 2.965 4.173 -3.798 11 HA ALA 2 HA ALA 2 4.829 2.149 -2.831 12 HB1 ALA 2 1HB ALA 2 6.553 3.856 -3.216 13 HB2 ALA 2 2HB ALA 2 5.573 3.567 -4.655 14 HB3 ALA 2 3HB ALA 2 5.297 5.007 -3.674 15 H PHE 3 H PHE 3 4.333 5.572 -1.963 16 HA PHE 3 HA PHE 3 5.385 5.287 0.633 17 HB2 PHE 3 2HB PHE 3 3.522 7.411 -0.451 18 HB3 PHE 3 3HB PHE 3 4.439 7.529 1.047 19 HD1 PHE 3 HD2 PHE 3 4.628 7.562 -2.607 20 HD2 PHE 3 HD1 PHE 3 6.806 7.952 1.028 21 HE1 PHE 3 HE2 PHE 3 6.526 8.513 -3.851 22 HE2 PHE 3 HE1 PHE 3 8.708 8.905 -0.209 23 HZ PHE 3 HZ PHE 3 8.570 9.185 -2.652 24 H ALA 4 H ALA 4 3.835 6.258 2.508 25 HA ALA 4 HA ALA 4 1.818 4.192 2.864 26 HB1 ALA 4 1HB ALA 4 1.820 5.761 5.146 27 HB2 ALA 4 2HB ALA 4 2.697 4.249 4.909 28 HB3 ALA 4 3HB ALA 4 3.498 5.790 4.602 29 H LEU 5 H LEU 5 2.042 7.639 2.374 30 HA LEU 5 HA LEU 5 -0.664 8.212 3.116 31 HB2 LEU 5 2HB LEU 5 1.651 9.683 2.477 32 HB3 LEU 5 3HB LEU 5 0.419 10.151 1.306 33 HG LEU 5 HG LEU 5 -1.060 10.455 3.455 34 HD11 LEU 5 1HD1 LEU 5 0.318 9.679 5.163 35 HD12 LEU 5 2HD1 LEU 5 0.482 11.432 5.261 36 HD13 LEU 5 3HD1 LEU 5 1.749 10.470 4.500 37 HD21 LEU 5 3HD2 LEU 5 0.054 12.140 1.734 38 HD22 LEU 5 1HD2 LEU 5 0.986 12.584 3.164 39 HD23 LEU 5 2HD2 LEU 5 -0.774 12.697 3.189 40 H THR 6 H THR 6 1.017 7.415 0.145 41 HA THR 6 HA THR 6 -0.845 8.163 -1.757 42 HB THR 6 HB THR 6 0.034 6.270 -3.141 43 HG1 THR 6 HG1 THR 6 1.672 5.756 -0.865 44 HG21 THR 6 3HG2 THR 6 1.522 7.850 -3.657 45 HG22 THR 6 1HG2 THR 6 2.585 7.161 -2.431 46 HG23 THR 6 2HG2 THR 6 1.501 8.488 -2.013 47 H LEU 7 H LEU 7 -0.861 5.404 0.404 48 HA LEU 7 HA LEU 7 -2.854 3.878 -0.844 49 HB2 LEU 7 2HB LEU 7 -1.365 3.133 1.012 50 HB3 LEU 7 3HB LEU 7 -2.337 4.104 2.116 51 HG LEU 7 HG LEU 7 -3.676 2.003 0.473 52 HD11 LEU 7 1HD1 LEU 7 -2.129 1.468 3.005 53 HD12 LEU 7 2HD1 LEU 7 -1.723 0.872 1.396 54 HD13 LEU 7 3HD1 LEU 7 -3.204 0.333 2.188 55 HD21 LEU 7 3HD2 LEU 7 -5.148 3.342 1.731 56 HD22 LEU 7 1HD2 LEU 7 -4.105 3.294 3.153 57 HD23 LEU 7 2HD2 LEU 7 -4.976 1.845 2.649 58 H ASN 8 H ASN 8 -3.147 6.199 1.848 59 HA ASN 8 HA ASN 8 -5.926 6.105 2.083 60 HB2 ASN 8 2HB ASN 8 -3.833 8.112 2.822 61 HB3 ASN 8 3HB ASN 8 -5.530 8.564 2.949 62 HD21 ASN 8 1HD2 ASN 8 -2.942 6.988 4.417 63 HD22 ASN 8 2HD2 ASN 8 -3.800 6.275 5.737 64 H LEU 9 H LEU 9 -3.920 8.452 0.302 65 HA LEU 9 HA LEU 9 -5.961 9.979 -0.787 66 HB2 LEU 9 2HB LEU 9 -3.548 10.516 -0.882 67 HB3 LEU 9 3HB LEU 9 -3.345 9.263 -2.104 68 HG LEU 9 HG LEU 9 -5.273 10.810 -3.242 69 HD11 LEU 9 1HD1 LEU 9 -3.527 13.003 -2.576 70 HD12 LEU 9 2HD1 LEU 9 -4.329 12.373 -1.138 71 HD13 LEU 9 3HD1 LEU 9 -5.287 12.908 -2.518 72 HD21 LEU 9 3HD2 LEU 9 -2.296 11.224 -3.489 73 HD22 LEU 9 1HD2 LEU 9 -3.521 11.613 -4.697 74 HD23 LEU 9 2HD2 LEU 9 -3.208 9.931 -4.269 75 H TYR 10 H TYR 10 -4.568 6.947 -1.931 76 HA TYR 10 HA TYR 10 -5.877 6.863 -4.423 77 HB2 TYR 10 2HB TYR 10 -3.973 5.424 -3.927 78 HB3 TYR 10 3HB TYR 10 -4.893 4.599 -2.674 79 HD1 TYR 10 HD1 TYR 10 -5.344 5.463 -6.290 80 HD2 TYR 10 HD2 TYR 10 -5.669 2.512 -3.242 81 HE1 TYR 10 HE1 TYR 10 -6.143 3.839 -7.956 82 HE2 TYR 10 HE2 TYR 10 -6.467 0.880 -4.900 83 HH TYR 10 HH TYR 10 -7.721 1.532 -7.666 84 H GLN 11 H GLN 11 -6.704 5.313 -1.324 85 HA GLN 11 HA GLN 11 -9.094 4.128 -2.146 86 HB2 GLN 11 2HB GLN 11 -7.710 3.960 0.095 87 HB3 GLN 11 3HB GLN 11 -8.840 5.196 0.633 88 HG2 GLN 11 2HG GLN 11 -9.627 3.015 1.281 89 HG3 GLN 11 3HG GLN 11 -10.710 3.714 0.078 90 HE21 GLN 11 1HE2 GLN 11 -11.314 1.373 -0.009 91 HE22 GLN 11 2HE2 GLN 11 -10.460 0.378 -1.133 92 H LYS 12 H LYS 12 -8.434 7.368 -0.926 93 HA LYS 12 HA LYS 12 -11.124 8.186 -0.647 94 HB2 LYS 12 2HB LYS 12 -9.054 9.309 0.315 95 HB3 LYS 12 3HB LYS 12 -8.796 9.995 -1.284 96 HG2 LYS 12 2HG LYS 12 -11.431 10.602 -0.744 97 HG3 LYS 12 3HG LYS 12 -10.626 10.802 0.814 98 HD2 LYS 12 2HD LYS 12 -10.504 12.902 -0.274 99 HD3 LYS 12 3HD LYS 12 -8.895 12.187 -0.398 100 HE2 LYS 12 2HE LYS 12 -9.692 11.303 -2.676 101 HE3 LYS 12 3HE LYS 12 -10.998 12.477 -2.520 102 HZ1 LYS 12 3HZ LYS 12 -9.167 13.408 -3.761 103 HZ2 LYS 12 1HZ LYS 12 -8.091 13.086 -2.496 104 HZ3 LYS 12 2HZ LYS 12 -9.325 14.224 -2.287 105 H TYR 13 H TYR 13 -8.761 8.809 -3.242 106 HA TYR 13 HA TYR 13 -10.450 10.200 -4.958 107 HB2 TYR 13 2HB TYR 13 -7.828 9.364 -5.032 108 HB3 TYR 13 3HB TYR 13 -8.560 8.434 -6.335 109 HD1 TYR 13 HD2 TYR 13 -8.267 11.916 -5.040 110 HD2 TYR 13 HD1 TYR 13 -8.858 9.410 -8.427 111 HE1 TYR 13 HE2 TYR 13 -8.130 13.882 -6.511 112 HE2 TYR 13 HE1 TYR 13 -8.722 11.369 -9.908 113 HH TYR 13 HH TYR 13 -7.828 13.620 -9.905 114 H GLU 14 H GLU 14 -9.939 6.727 -4.592 115 HA GLU 14 HA GLU 14 -11.601 6.009 -6.807 116 HB2 GLU 14 2HB GLU 14 -9.712 4.663 -5.520 117 HB3 GLU 14 3HB GLU 14 -11.082 4.105 -4.570 118 HG2 GLU 14 2HG GLU 14 -11.816 2.767 -6.196 119 HG3 GLU 14 3HG GLU 14 -11.527 3.972 -7.449 120 H LYS 15 H LYS 15 -12.087 6.531 -3.386 121 HA LYS 15 HA LYS 15 -14.619 5.294 -3.159 122 HB2 LYS 15 2HB LYS 15 -13.284 5.811 -1.194 123 HB3 LYS 15 3HB LYS 15 -13.375 7.531 -1.551 124 HG2 LYS 15 2HG LYS 15 -15.780 7.496 -1.171 125 HG3 LYS 15 3HG LYS 15 -15.708 5.763 -0.841 126 HD2 LYS 15 2HD LYS 15 -14.025 6.368 0.990 127 HD3 LYS 15 3HD LYS 15 -14.578 8.031 0.776 128 HE2 LYS 15 2HE LYS 15 -16.543 5.816 1.219 129 HE3 LYS 15 3HE LYS 15 -15.691 6.540 2.582 130 HZ1 LYS 15 3HZ LYS 15 -16.557 8.698 1.934 131 HZ2 LYS 15 1HZ LYS 15 -17.823 7.608 2.198 132 HZ3 LYS 15 2HZ LYS 15 -17.368 8.009 0.619 133 H LEU 16 H LEU 16 -13.816 8.770 -3.315 134 HA LEU 16 HA LEU 16 -16.495 9.575 -3.767 135 HB2 LEU 16 2HB LEU 16 -13.850 10.955 -4.132 136 HB3 LEU 16 3HB LEU 16 -15.385 11.746 -4.487 137 HG LEU 16 HG LEU 16 -16.008 11.225 -2.060 138 HD11 LEU 16 1HD1 LEU 16 -13.063 10.638 -2.031 139 HD12 LEU 16 2HD1 LEU 16 -14.388 9.648 -1.420 140 HD13 LEU 16 3HD1 LEU 16 -13.943 11.138 -0.587 141 HD21 LEU 16 3HD2 LEU 16 -14.699 13.370 -3.273 142 HD22 LEU 16 1HD2 LEU 16 -13.845 13.102 -1.754 143 HD23 LEU 16 2HD2 LEU 16 -15.586 13.383 -1.748 144 H THR 17 H THR 17 -14.014 8.392 -5.830 145 HA THR 17 HA THR 17 -13.957 7.921 -8.058 146 HB THR 17 HB THR 17 -16.849 8.699 -8.312 147 HG1 THR 17 HG1 THR 17 -17.282 6.495 -7.608 148 HG21 THR 17 3HG2 THR 17 -16.710 6.537 -9.743 149 HG22 THR 17 1HG2 THR 17 -14.969 6.805 -9.676 150 HG23 THR 17 2HG2 THR 17 -16.023 8.031 -10.380 151 H ALA 18 H ALA 18 -13.712 10.724 -6.947 152 HA ALA 18 HA ALA 18 -13.422 12.859 -7.694 153 HB1 ALA 18 1HB ALA 18 -12.252 11.102 -9.523 154 HB2 ALA 18 2HB ALA 18 -13.094 12.305 -10.500 155 HB3 ALA 18 3HB ALA 18 -11.898 12.817 -9.309 Start of MODEL 11 1 H1 VAL 1 H VAL 1 3.818 -1.915 -0.242 2 HA VAL 1 HA VAL 1 2.501 -0.630 -2.248 3 HB VAL 1 HB VAL 1 0.573 -0.429 -0.708 4 HG11 VAL 1 1HG1 VAL 1 0.628 0.824 1.269 5 HG12 VAL 1 2HG1 VAL 1 2.094 -0.156 1.330 6 HG13 VAL 1 3HG1 VAL 1 2.188 1.545 0.874 7 HG21 VAL 1 3HG2 VAL 1 1.016 1.214 -2.528 8 HG22 VAL 1 1HG2 VAL 1 0.090 1.874 -1.179 9 HG23 VAL 1 2HG2 VAL 1 1.806 2.250 -1.339 10 H ALA 2 H ALA 2 3.582 1.190 -2.915 11 HA ALA 2 HA ALA 2 6.161 1.649 -2.027 12 HB1 ALA 2 1HB ALA 2 4.849 2.415 -4.189 13 HB2 ALA 2 2HB ALA 2 4.699 3.916 -3.273 14 HB3 ALA 2 3HB ALA 2 6.296 3.260 -3.636 15 H PHE 3 H PHE 3 3.334 3.758 -1.474 16 HA PHE 3 HA PHE 3 4.527 4.562 1.083 17 HB2 PHE 3 2HB PHE 3 3.464 6.431 -1.041 18 HB3 PHE 3 3HB PHE 3 3.787 6.920 0.619 19 HD1 PHE 3 HD1 PHE 3 6.181 6.530 1.494 20 HD2 PHE 3 HD2 PHE 3 5.136 6.553 -2.632 21 HE1 PHE 3 HE1 PHE 3 8.527 6.981 0.906 22 HE2 PHE 3 HE2 PHE 3 7.481 7.003 -3.227 23 HZ PHE 3 HZ PHE 3 9.180 7.216 -1.457 24 H ALA 4 H ALA 4 3.036 5.265 2.665 25 HA ALA 4 HA ALA 4 0.480 3.982 2.489 26 HB1 ALA 4 1HB ALA 4 2.107 5.230 4.575 27 HB2 ALA 4 2HB ALA 4 0.370 5.459 4.782 28 HB3 ALA 4 3HB ALA 4 1.036 3.831 4.653 29 H LEU 5 H LEU 5 1.662 7.279 2.291 30 HA LEU 5 HA LEU 5 -0.726 8.674 2.610 31 HB2 LEU 5 2HB LEU 5 1.924 9.233 1.765 32 HB3 LEU 5 3HB LEU 5 0.822 9.939 0.584 33 HG LEU 5 HG LEU 5 -0.343 10.999 2.622 34 HD11 LEU 5 1HD1 LEU 5 0.681 11.043 4.646 35 HD12 LEU 5 2HD1 LEU 5 2.297 10.878 3.960 36 HD13 LEU 5 3HD1 LEU 5 1.249 9.466 4.099 37 HD21 LEU 5 3HD2 LEU 5 1.160 12.085 0.863 38 HD22 LEU 5 1HD2 LEU 5 2.432 12.009 2.082 39 HD23 LEU 5 2HD2 LEU 5 0.962 12.930 2.399 40 H THR 6 H THR 6 0.769 7.469 -0.388 41 HA THR 6 HA THR 6 -1.170 8.338 -2.179 42 HB THR 6 HB THR 6 -0.438 6.268 -3.545 43 HG1 THR 6 HG1 THR 6 1.250 5.119 -2.743 44 HG21 THR 6 3HG2 THR 6 2.013 7.366 -3.586 45 HG22 THR 6 1HG2 THR 6 1.138 8.638 -2.735 46 HG23 THR 6 2HG2 THR 6 0.608 8.122 -4.336 47 H LEU 7 H LEU 7 -1.205 5.658 0.038 48 HA LEU 7 HA LEU 7 -3.257 4.133 -1.142 49 HB2 LEU 7 2HB LEU 7 -1.622 3.683 0.884 50 HB3 LEU 7 3HB LEU 7 -2.996 4.271 1.818 51 HG LEU 7 HG LEU 7 -4.384 2.485 0.756 52 HD11 LEU 7 1HD1 LEU 7 -1.919 2.106 -0.731 53 HD12 LEU 7 2HD1 LEU 7 -3.551 1.536 -1.078 54 HD13 LEU 7 3HD1 LEU 7 -2.506 0.613 0.003 55 HD21 LEU 7 3HD2 LEU 7 -3.810 0.937 2.349 56 HD22 LEU 7 1HD2 LEU 7 -2.998 2.370 2.981 57 HD23 LEU 7 2HD2 LEU 7 -2.078 1.154 2.095 58 H ASN 8 H ASN 8 -3.404 6.502 1.520 59 HA ASN 8 HA ASN 8 -6.197 6.477 1.793 60 HB2 ASN 8 2HB ASN 8 -4.175 7.613 3.188 61 HB3 ASN 8 3HB ASN 8 -4.810 9.030 2.356 62 HD21 ASN 8 1HD2 ASN 8 -4.880 8.723 5.115 63 HD22 ASN 8 2HD2 ASN 8 -6.527 8.586 5.618 64 H LEU 9 H LEU 9 -4.056 8.436 -0.215 65 HA LEU 9 HA LEU 9 -5.991 10.252 -1.154 66 HB2 LEU 9 2HB LEU 9 -3.407 10.277 -1.349 67 HB3 LEU 9 3HB LEU 9 -3.675 9.344 -2.820 68 HG LEU 9 HG LEU 9 -5.319 11.402 -3.310 69 HD11 LEU 9 1HD1 LEU 9 -3.211 12.444 -1.441 70 HD12 LEU 9 2HD1 LEU 9 -4.957 12.680 -1.370 71 HD13 LEU 9 3HD1 LEU 9 -4.012 13.469 -2.633 72 HD21 LEU 9 3HD2 LEU 9 -3.520 12.348 -4.666 73 HD22 LEU 9 1HD2 LEU 9 -3.542 10.587 -4.770 74 HD23 LEU 9 2HD2 LEU 9 -2.336 11.396 -3.768 75 H TYR 10 H TYR 10 -4.790 7.198 -2.517 76 HA TYR 10 HA TYR 10 -6.341 7.232 -4.855 77 HB2 TYR 10 2HB TYR 10 -4.637 5.349 -3.460 78 HB3 TYR 10 3HB TYR 10 -6.040 4.540 -4.150 79 HD1 TYR 10 HD1 TYR 10 -6.559 5.703 -6.652 80 HD2 TYR 10 HD2 TYR 10 -2.775 5.134 -4.792 81 HE1 TYR 10 HE1 TYR 10 -5.479 5.707 -8.862 82 HE2 TYR 10 HE2 TYR 10 -1.684 5.139 -6.997 83 HH TYR 10 HH TYR 10 -3.128 6.237 -9.761 84 H GLN 11 H GLN 11 -6.936 5.586 -1.752 85 HA GLN 11 HA GLN 11 -9.436 4.519 -2.407 86 HB2 GLN 11 2HB GLN 11 -7.866 4.142 -0.336 87 HB3 GLN 11 3HB GLN 11 -8.840 5.417 0.385 88 HG2 GLN 11 2HG GLN 11 -10.487 4.007 0.818 89 HG3 GLN 11 3HG GLN 11 -10.527 3.452 -0.854 90 HE21 GLN 11 1HE2 GLN 11 -10.112 2.482 2.241 91 HE22 GLN 11 2HE2 GLN 11 -9.198 1.040 1.980 92 H LYS 12 H LYS 12 -8.558 7.625 -0.960 93 HA LYS 12 HA LYS 12 -11.176 8.518 -0.433 94 HB2 LYS 12 2HB LYS 12 -9.188 9.558 0.559 95 HB3 LYS 12 3HB LYS 12 -8.687 10.130 -1.027 96 HG2 LYS 12 2HG LYS 12 -11.236 11.122 -0.803 97 HG3 LYS 12 3HG LYS 12 -10.612 11.250 0.843 98 HD2 LYS 12 2HD LYS 12 -10.087 13.284 -0.293 99 HD3 LYS 12 3HD LYS 12 -8.586 12.375 -0.104 100 HE2 LYS 12 2HE LYS 12 -8.472 11.844 -2.352 101 HE3 LYS 12 3HE LYS 12 -10.203 12.071 -2.598 102 HZ1 LYS 12 3HZ LYS 12 -8.367 14.310 -1.970 103 HZ2 LYS 12 1HZ LYS 12 -9.957 14.400 -2.543 104 HZ3 LYS 12 2HZ LYS 12 -8.724 13.836 -3.554 105 H TYR 13 H TYR 13 -9.037 9.042 -3.220 106 HA TYR 13 HA TYR 13 -10.796 10.687 -4.674 107 HB2 TYR 13 2HB TYR 13 -8.318 10.319 -5.096 108 HB3 TYR 13 3HB TYR 13 -8.766 8.812 -5.887 109 HD1 TYR 13 HD2 TYR 13 -10.587 9.051 -7.777 110 HD2 TYR 13 HD1 TYR 13 -8.142 12.238 -6.375 111 HE1 TYR 13 HE2 TYR 13 -10.976 10.266 -9.880 112 HE2 TYR 13 HE1 TYR 13 -8.524 13.462 -8.474 113 HH TYR 13 HH TYR 13 -10.731 13.220 -10.368 114 H GLU 14 H GLU 14 -10.379 7.185 -4.569 115 HA GLU 14 HA GLU 14 -12.227 6.660 -6.687 116 HB2 GLU 14 2HB GLU 14 -10.310 5.186 -5.401 117 HB3 GLU 14 3HB GLU 14 -11.789 4.513 -4.730 118 HG2 GLU 14 2HG GLU 14 -12.159 3.349 -6.570 119 HG3 GLU 14 3HG GLU 14 -12.061 4.801 -7.564 120 H LYS 15 H LYS 15 -12.461 7.108 -3.250 121 HA LYS 15 HA LYS 15 -15.077 5.954 -2.990 122 HB2 LYS 15 2HB LYS 15 -13.255 7.520 -1.202 123 HB3 LYS 15 3HB LYS 15 -14.944 7.323 -0.756 124 HG2 LYS 15 2HG LYS 15 -13.643 4.831 -1.541 125 HG3 LYS 15 3HG LYS 15 -12.922 5.601 -0.126 126 HD2 LYS 15 2HD LYS 15 -15.319 5.818 0.746 127 HD3 LYS 15 3HD LYS 15 -15.751 4.664 -0.518 128 HE2 LYS 15 2HE LYS 15 -13.874 3.207 0.449 129 HE3 LYS 15 3HE LYS 15 -13.947 4.274 1.850 130 HZ1 LYS 15 3HZ LYS 15 -15.826 3.331 2.550 131 HZ2 LYS 15 1HZ LYS 15 -15.474 2.072 1.476 132 HZ3 LYS 15 2HZ LYS 15 -16.522 3.315 1.008 133 H LEU 16 H LEU 16 -13.755 9.180 -3.455 134 HA LEU 16 HA LEU 16 -16.174 10.594 -3.029 135 HB2 LEU 16 2HB LEU 16 -13.631 11.272 -4.481 136 HB3 LEU 16 3HB LEU 16 -14.983 12.396 -4.371 137 HG LEU 16 HG LEU 16 -13.451 11.279 -2.023 138 HD11 LEU 16 1HD1 LEU 16 -12.372 12.994 -3.690 139 HD12 LEU 16 2HD1 LEU 16 -12.206 13.198 -1.947 140 HD13 LEU 16 3HD1 LEU 16 -13.401 14.143 -2.834 141 HD21 LEU 16 3HD2 LEU 16 -15.806 13.100 -2.291 142 HD22 LEU 16 1HD2 LEU 16 -14.684 13.297 -0.944 143 HD23 LEU 16 2HD2 LEU 16 -15.538 11.769 -1.164 144 H THR 17 H THR 17 -14.957 8.756 -5.665 145 HA THR 17 HA THR 17 -15.841 8.192 -7.687 146 HB THR 17 HB THR 17 -18.389 9.643 -7.079 147 HG1 THR 17 HG1 THR 17 -18.660 8.500 -5.329 148 HG21 THR 17 3HG2 THR 17 -19.225 7.372 -8.019 149 HG22 THR 17 1HG2 THR 17 -17.560 7.177 -8.567 150 HG23 THR 17 2HG2 THR 17 -18.518 8.548 -9.127 151 H ALA 18 H ALA 18 -14.612 10.896 -7.106 152 HA ALA 18 HA ALA 18 -14.179 12.862 -8.178 153 HB1 ALA 18 1HB ALA 18 -13.948 10.861 -9.981 154 HB2 ALA 18 2HB ALA 18 -15.129 11.895 -10.788 155 HB3 ALA 18 3HB ALA 18 -13.559 12.548 -10.318 Start of MODEL 12 1 H1 VAL 1 H VAL 1 1.792 -1.692 -4.055 2 HA VAL 1 HA VAL 1 1.843 0.640 -4.219 3 HB VAL 1 HB VAL 1 1.038 2.065 -2.370 4 HG11 VAL 1 1HG1 VAL 1 -0.427 0.906 -4.236 5 HG12 VAL 1 2HG1 VAL 1 -1.179 0.139 -2.836 6 HG13 VAL 1 3HG1 VAL 1 -1.159 1.897 -2.975 7 HG21 VAL 1 3HG2 VAL 1 1.448 -0.103 -0.777 8 HG22 VAL 1 1HG2 VAL 1 0.486 1.306 -0.330 9 HG23 VAL 1 2HG2 VAL 1 -0.305 -0.135 -0.970 10 H ALA 2 H ALA 2 3.229 2.338 -3.219 11 HA ALA 2 HA ALA 2 5.475 1.063 -1.820 12 HB1 ALA 2 1HB ALA 2 6.376 1.965 -3.727 13 HB2 ALA 2 2HB ALA 2 5.264 3.335 -3.737 14 HB3 ALA 2 3HB ALA 2 6.607 3.297 -2.594 15 H PHE 3 H PHE 3 4.243 4.404 -1.970 16 HA PHE 3 HA PHE 3 4.962 4.822 0.797 17 HB2 PHE 3 2HB PHE 3 4.562 6.468 -1.485 18 HB3 PHE 3 3HB PHE 3 3.424 6.993 -0.249 19 HD1 PHE 3 HD2 PHE 3 6.994 5.906 -0.398 20 HD2 PHE 3 HD1 PHE 3 4.149 8.707 1.076 21 HE1 PHE 3 HE2 PHE 3 8.799 7.139 0.731 22 HE2 PHE 3 HE1 PHE 3 5.949 9.946 2.207 23 HZ PHE 3 HZ PHE 3 8.277 9.162 2.036 24 H ALA 4 H ALA 4 3.525 5.429 2.460 25 HA ALA 4 HA ALA 4 1.024 4.028 2.397 26 HB1 ALA 4 1HB ALA 4 2.739 4.534 4.377 27 HB2 ALA 4 2HB ALA 4 1.620 5.874 4.632 28 HB3 ALA 4 3HB ALA 4 1.027 4.214 4.657 29 H LEU 5 H LEU 5 2.055 7.316 1.976 30 HA LEU 5 HA LEU 5 -0.410 8.597 2.502 31 HB2 LEU 5 2HB LEU 5 2.145 9.308 1.201 32 HB3 LEU 5 3HB LEU 5 0.741 10.269 0.742 33 HG LEU 5 HG LEU 5 0.473 10.459 3.373 34 HD11 LEU 5 1HD1 LEU 5 3.154 10.856 3.876 35 HD12 LEU 5 2HD1 LEU 5 3.120 9.326 3.000 36 HD13 LEU 5 3HD1 LEU 5 2.167 9.521 4.471 37 HD21 LEU 5 3HD2 LEU 5 1.528 12.595 3.250 38 HD22 LEU 5 1HD2 LEU 5 0.784 12.276 1.684 39 HD23 LEU 5 2HD2 LEU 5 2.526 12.088 1.887 40 H THR 6 H THR 6 1.106 7.528 -0.532 41 HA THR 6 HA THR 6 -0.816 8.376 -2.325 42 HB THR 6 HB THR 6 -0.083 6.002 -3.445 43 HG1 THR 6 HG1 THR 6 2.241 6.762 -2.042 44 HG21 THR 6 3HG2 THR 6 1.627 7.256 -4.614 45 HG22 THR 6 1HG2 THR 6 1.636 8.483 -3.349 46 HG23 THR 6 2HG2 THR 6 0.213 8.281 -4.371 47 H LEU 7 H LEU 7 -0.871 5.632 -0.159 48 HA LEU 7 HA LEU 7 -2.998 4.211 -1.337 49 HB2 LEU 7 2HB LEU 7 -1.331 3.889 0.850 50 HB3 LEU 7 3HB LEU 7 -2.935 4.051 1.562 51 HG LEU 7 HG LEU 7 -2.063 1.988 -0.459 52 HD11 LEU 7 1HD1 LEU 7 -2.921 1.691 2.415 53 HD12 LEU 7 2HD1 LEU 7 -1.254 1.635 1.843 54 HD13 LEU 7 3HD1 LEU 7 -2.405 0.402 1.327 55 HD21 LEU 7 3HD2 LEU 7 -4.432 1.099 0.306 56 HD22 LEU 7 1HD2 LEU 7 -4.255 2.217 -1.047 57 HD23 LEU 7 2HD2 LEU 7 -4.735 2.821 0.539 58 H ASN 8 H ASN 8 -2.947 6.674 1.220 59 HA ASN 8 HA ASN 8 -5.704 6.659 1.762 60 HB2 ASN 8 2HB ASN 8 -3.459 8.564 2.245 61 HB3 ASN 8 3HB ASN 8 -5.105 9.161 2.440 62 HD21 ASN 8 1HD2 ASN 8 -3.145 8.907 4.481 63 HD22 ASN 8 2HD2 ASN 8 -3.748 7.780 5.643 64 H LEU 9 H LEU 9 -3.816 8.942 -0.228 65 HA LEU 9 HA LEU 9 -5.915 10.451 -1.209 66 HB2 LEU 9 2HB LEU 9 -3.509 10.950 -1.505 67 HB3 LEU 9 3HB LEU 9 -3.421 9.666 -2.709 68 HG LEU 9 HG LEU 9 -5.018 10.931 -4.116 69 HD11 LEU 9 1HD1 LEU 9 -4.853 13.510 -3.168 70 HD12 LEU 9 2HD1 LEU 9 -5.161 12.562 -1.714 71 HD13 LEU 9 3HD1 LEU 9 -6.267 12.460 -3.083 72 HD21 LEU 9 3HD2 LEU 9 -2.662 12.651 -3.386 73 HD22 LEU 9 1HD2 LEU 9 -3.425 12.448 -4.963 74 HD23 LEU 9 2HD2 LEU 9 -2.494 11.127 -4.258 75 H TYR 10 H TYR 10 -4.492 7.506 -2.602 76 HA TYR 10 HA TYR 10 -6.119 7.366 -4.876 77 HB2 TYR 10 2HB TYR 10 -4.051 6.022 -4.495 78 HB3 TYR 10 3HB TYR 10 -4.945 5.039 -3.341 79 HD1 TYR 10 HD1 TYR 10 -4.648 5.955 -6.903 80 HD2 TYR 10 HD2 TYR 10 -6.444 3.333 -4.074 81 HE1 TYR 10 HE1 TYR 10 -5.403 4.502 -8.738 82 HE2 TYR 10 HE2 TYR 10 -7.203 1.872 -5.901 83 HH TYR 10 HH TYR 10 -7.369 2.774 -9.027 84 H GLN 11 H GLN 11 -6.500 5.798 -1.703 85 HA GLN 11 HA GLN 11 -8.868 4.435 -2.216 86 HB2 GLN 11 2HB GLN 11 -7.445 4.158 -0.190 87 HB3 GLN 11 3HB GLN 11 -8.057 5.694 0.409 88 HG2 GLN 11 2HG GLN 11 -10.377 4.425 -0.057 89 HG3 GLN 11 3HG GLN 11 -9.341 3.047 0.311 90 HE21 GLN 11 1HE2 GLN 11 -10.363 6.200 1.520 91 HE22 GLN 11 2HE2 GLN 11 -10.208 5.808 3.196 92 H LYS 12 H LYS 12 -8.401 7.719 -0.951 93 HA LYS 12 HA LYS 12 -11.113 8.341 -0.585 94 HB2 LYS 12 2HB LYS 12 -9.214 9.653 0.339 95 HB3 LYS 12 3HB LYS 12 -8.864 10.238 -1.281 96 HG2 LYS 12 2HG LYS 12 -11.523 10.844 -0.985 97 HG3 LYS 12 3HG LYS 12 -10.871 11.116 0.633 98 HD2 LYS 12 2HD LYS 12 -10.579 13.176 -0.405 99 HD3 LYS 12 3HD LYS 12 -8.999 12.411 -0.589 100 HE2 LYS 12 2HE LYS 12 -9.146 12.507 -2.806 101 HE3 LYS 12 3HE LYS 12 -10.717 11.705 -2.785 102 HZ1 LYS 12 3HZ LYS 12 -10.449 14.582 -2.167 103 HZ2 LYS 12 1HZ LYS 12 -11.829 13.730 -2.646 104 HZ3 LYS 12 2HZ LYS 12 -10.595 14.035 -3.761 105 H TYR 13 H TYR 13 -8.952 9.144 -3.304 106 HA TYR 13 HA TYR 13 -10.841 10.389 -4.923 107 HB2 TYR 13 2HB TYR 13 -8.150 9.449 -5.188 108 HB3 TYR 13 3HB TYR 13 -9.060 8.967 -6.615 109 HD1 TYR 13 HD1 TYR 13 -8.109 11.889 -4.540 110 HD2 TYR 13 HD2 TYR 13 -9.620 10.540 -8.281 111 HE1 TYR 13 HE1 TYR 13 -7.873 14.163 -5.448 112 HE2 TYR 13 HE2 TYR 13 -9.387 12.809 -9.201 113 HH TYR 13 HH TYR 13 -8.156 14.844 -8.791 114 H GLU 14 H GLU 14 -10.035 6.972 -4.582 115 HA GLU 14 HA GLU 14 -11.723 6.102 -6.715 116 HB2 GLU 14 2HB GLU 14 -9.701 4.899 -5.576 117 HB3 GLU 14 3HB GLU 14 -10.914 4.329 -4.438 118 HG2 GLU 14 2HG GLU 14 -12.194 3.582 -6.562 119 HG3 GLU 14 3HG GLU 14 -10.622 3.728 -7.347 120 H LYS 15 H LYS 15 -12.155 6.729 -3.321 121 HA LYS 15 HA LYS 15 -14.589 5.292 -2.997 122 HB2 LYS 15 2HB LYS 15 -12.881 6.977 -1.389 123 HB3 LYS 15 3HB LYS 15 -14.569 7.407 -1.149 124 HG2 LYS 15 2HG LYS 15 -13.636 4.563 -0.995 125 HG3 LYS 15 3HG LYS 15 -13.555 5.649 0.394 126 HD2 LYS 15 2HD LYS 15 -16.068 6.106 -0.220 127 HD3 LYS 15 3HD LYS 15 -15.937 4.535 -1.016 128 HE2 LYS 15 2HE LYS 15 -15.497 3.425 0.985 129 HE3 LYS 15 3HE LYS 15 -15.018 4.906 1.812 130 HZ1 LYS 15 3HZ LYS 15 -17.071 4.978 2.609 131 HZ2 LYS 15 1HZ LYS 15 -17.591 3.716 1.609 132 HZ3 LYS 15 2HZ LYS 15 -17.625 5.310 1.046 133 H LEU 16 H LEU 16 -13.991 8.808 -3.163 134 HA LEU 16 HA LEU 16 -16.724 9.462 -3.523 135 HB2 LEU 16 2HB LEU 16 -14.175 10.989 -3.974 136 HB3 LEU 16 3HB LEU 16 -15.763 11.692 -4.275 137 HG LEU 16 HG LEU 16 -16.274 11.137 -1.830 138 HD11 LEU 16 1HD1 LEU 16 -14.558 9.655 -1.233 139 HD12 LEU 16 2HD1 LEU 16 -14.146 11.172 -0.435 140 HD13 LEU 16 3HD1 LEU 16 -13.305 10.696 -1.910 141 HD21 LEU 16 3HD2 LEU 16 -15.778 13.401 -2.811 142 HD22 LEU 16 1HD2 LEU 16 -14.108 13.175 -2.290 143 HD23 LEU 16 2HD2 LEU 16 -15.405 13.219 -1.096 144 H THR 17 H THR 17 -14.253 8.422 -5.674 145 HA THR 17 HA THR 17 -14.247 7.957 -7.903 146 HB THR 17 HB THR 17 -17.176 8.577 -8.091 147 HG1 THR 17 HG1 THR 17 -17.656 6.977 -6.789 148 HG21 THR 17 3HG2 THR 17 -15.276 6.645 -9.396 149 HG22 THR 17 1HG2 THR 17 -16.252 7.904 -10.151 150 HG23 THR 17 2HG2 THR 17 -17.025 6.456 -9.508 151 H ALA 18 H ALA 18 -14.123 10.769 -6.792 152 HA ALA 18 HA ALA 18 -13.979 12.917 -7.543 153 HB1 ALA 18 1HB ALA 18 -13.205 11.210 -9.832 154 HB2 ALA 18 2HB ALA 18 -13.506 12.915 -10.172 155 HB3 ALA 18 3HB ALA 18 -12.290 12.455 -8.981 Start of MODEL 13 1 H1 VAL 1 H VAL 1 2.625 -0.947 -3.934 2 HA VAL 1 HA VAL 1 4.132 1.122 -3.846 3 HB VAL 1 HB VAL 1 2.615 2.407 -2.360 4 HG11 VAL 1 1HG1 VAL 1 0.975 2.478 -3.925 5 HG12 VAL 1 2HG1 VAL 1 2.120 1.470 -4.813 6 HG13 VAL 1 3HG1 VAL 1 0.772 0.727 -3.952 7 HG21 VAL 1 3HG2 VAL 1 1.084 -0.146 -1.955 8 HG22 VAL 1 1HG2 VAL 1 2.282 0.423 -0.792 9 HG23 VAL 1 2HG2 VAL 1 0.865 1.408 -1.152 10 H ALA 2 H ALA 2 5.091 2.609 -2.288 11 HA ALA 2 HA ALA 2 6.096 1.243 0.123 12 HB1 ALA 2 1HB ALA 2 7.622 2.956 -1.827 13 HB2 ALA 2 2HB ALA 2 8.228 2.524 -0.228 14 HB3 ALA 2 3HB ALA 2 7.905 1.263 -1.418 15 H PHE 3 H PHE 3 3.845 3.104 -0.221 16 HA PHE 3 HA PHE 3 4.603 4.974 1.863 17 HB2 PHE 3 2HB PHE 3 3.816 5.817 -0.904 18 HB3 PHE 3 3HB PHE 3 3.379 6.823 0.473 19 HD1 PHE 3 HD2 PHE 3 5.271 7.550 2.039 20 HD2 PHE 3 HD1 PHE 3 5.918 5.987 -1.866 21 HE1 PHE 3 HE2 PHE 3 7.512 8.566 2.008 22 HE2 PHE 3 HE1 PHE 3 8.160 7.000 -1.904 23 HZ PHE 3 HZ PHE 3 8.959 8.293 0.034 24 H ALA 4 H ALA 4 2.877 5.676 3.109 25 HA ALA 4 HA ALA 4 0.450 4.101 2.816 26 HB1 ALA 4 1HB ALA 4 0.514 5.965 5.049 27 HB2 ALA 4 2HB ALA 4 0.298 4.214 5.039 28 HB3 ALA 4 3HB ALA 4 1.921 4.903 4.999 29 H LEU 5 H LEU 5 1.494 7.451 2.676 30 HA LEU 5 HA LEU 5 -0.953 8.754 2.763 31 HB2 LEU 5 2HB LEU 5 1.328 9.795 2.728 32 HB3 LEU 5 3HB LEU 5 1.359 9.513 0.988 33 HG LEU 5 HG LEU 5 -0.973 11.016 1.970 34 HD11 LEU 5 1HD1 LEU 5 0.751 13.074 1.804 35 HD12 LEU 5 2HD1 LEU 5 1.786 11.863 2.559 36 HD13 LEU 5 3HD1 LEU 5 0.266 12.323 3.324 37 HD21 LEU 5 3HD2 LEU 5 0.981 11.242 -0.307 38 HD22 LEU 5 1HD2 LEU 5 -0.292 12.426 -0.008 39 HD23 LEU 5 2HD2 LEU 5 -0.713 10.751 -0.368 40 H THR 6 H THR 6 0.783 7.537 -0.097 41 HA THR 6 HA THR 6 -1.029 8.276 -2.052 42 HB THR 6 HB THR 6 1.130 7.355 -2.647 43 HG1 THR 6 HG1 THR 6 -0.321 7.072 -4.286 44 HG21 THR 6 3HG2 THR 6 0.548 4.543 -2.311 45 HG22 THR 6 1HG2 THR 6 0.529 5.386 -0.763 46 HG23 THR 6 2HG2 THR 6 1.958 5.466 -1.793 47 H LEU 7 H LEU 7 -1.182 5.634 0.229 48 HA LEU 7 HA LEU 7 -3.218 4.141 -1.048 49 HB2 LEU 7 2HB LEU 7 -1.653 3.904 1.250 50 HB3 LEU 7 3HB LEU 7 -3.315 3.966 1.833 51 HG LEU 7 HG LEU 7 -2.628 1.671 1.558 52 HD11 LEU 7 1HD1 LEU 7 -4.550 2.553 -0.589 53 HD12 LEU 7 2HD1 LEU 7 -4.946 2.161 1.083 54 HD13 LEU 7 3HD1 LEU 7 -4.367 0.899 -0.004 55 HD21 LEU 7 3HD2 LEU 7 -1.684 0.764 -0.340 56 HD22 LEU 7 1HD2 LEU 7 -0.953 2.369 -0.312 57 HD23 LEU 7 2HD2 LEU 7 -2.310 2.037 -1.390 58 H ASN 8 H ASN 8 -3.386 6.382 1.724 59 HA ASN 8 HA ASN 8 -6.179 6.399 1.937 60 HB2 ASN 8 2HB ASN 8 -4.173 7.440 3.419 61 HB3 ASN 8 3HB ASN 8 -4.757 8.903 2.631 62 HD21 ASN 8 1HD2 ASN 8 -6.784 9.682 3.113 63 HD22 ASN 8 2HD2 ASN 8 -7.715 9.102 4.448 64 H LEU 9 H LEU 9 -3.977 8.370 0.019 65 HA LEU 9 HA LEU 9 -5.887 10.253 -0.872 66 HB2 LEU 9 2HB LEU 9 -3.570 10.774 -1.049 67 HB3 LEU 9 3HB LEU 9 -3.260 9.335 -2.018 68 HG LEU 9 HG LEU 9 -4.641 10.355 -3.834 69 HD11 LEU 9 1HD1 LEU 9 -5.966 12.041 -3.223 70 HD12 LEU 9 2HD1 LEU 9 -4.518 13.044 -3.294 71 HD13 LEU 9 3HD1 LEU 9 -5.039 12.356 -1.757 72 HD21 LEU 9 3HD2 LEU 9 -2.341 10.501 -4.171 73 HD22 LEU 9 1HD2 LEU 9 -2.120 11.636 -2.839 74 HD23 LEU 9 2HD2 LEU 9 -2.888 12.170 -4.334 75 H TYR 10 H TYR 10 -4.625 7.274 -2.343 76 HA TYR 10 HA TYR 10 -6.168 7.428 -4.700 77 HB2 TYR 10 2HB TYR 10 -4.141 5.987 -4.371 78 HB3 TYR 10 3HB TYR 10 -5.123 4.920 -3.373 79 HD1 TYR 10 HD1 TYR 10 -5.821 6.629 -6.622 80 HD2 TYR 10 HD2 TYR 10 -5.449 2.944 -4.529 81 HE1 TYR 10 HE1 TYR 10 -6.542 5.418 -8.638 82 HE2 TYR 10 HE2 TYR 10 -6.167 1.722 -6.539 83 HH TYR 10 HH TYR 10 -6.473 3.267 -9.617 84 H GLN 11 H GLN 11 -6.693 5.710 -1.637 85 HA GLN 11 HA GLN 11 -9.087 4.440 -2.337 86 HB2 GLN 11 2HB GLN 11 -7.520 4.252 -0.212 87 HB3 GLN 11 3HB GLN 11 -8.675 5.394 0.461 88 HG2 GLN 11 2HG GLN 11 -9.447 3.287 1.109 89 HG3 GLN 11 3HG GLN 11 -10.480 3.760 -0.238 90 HE21 GLN 11 1HE2 GLN 11 -10.814 1.347 -0.090 91 HE22 GLN 11 2HE2 GLN 11 -9.783 0.361 -1.064 92 H LYS 12 H LYS 12 -8.529 7.559 -0.730 93 HA LYS 12 HA LYS 12 -11.216 8.254 -0.352 94 HB2 LYS 12 2HB LYS 12 -9.306 9.408 0.720 95 HB3 LYS 12 3HB LYS 12 -8.872 10.103 -0.836 96 HG2 LYS 12 2HG LYS 12 -11.423 10.909 -0.688 97 HG3 LYS 12 3HG LYS 12 -11.035 10.829 1.032 98 HD2 LYS 12 2HD LYS 12 -10.544 13.042 0.275 99 HD3 LYS 12 3HD LYS 12 -9.008 12.217 0.554 100 HE2 LYS 12 2HE LYS 12 -9.876 11.779 -2.144 101 HE3 LYS 12 3HE LYS 12 -9.882 13.506 -1.790 102 HZ1 LYS 12 3HZ LYS 12 -7.602 13.395 -1.136 103 HZ2 LYS 12 1HZ LYS 12 -7.741 12.670 -2.658 104 HZ3 LYS 12 2HZ LYS 12 -7.576 11.709 -1.276 105 H TYR 13 H TYR 13 -8.992 9.146 -2.987 106 HA TYR 13 HA TYR 13 -10.805 10.635 -4.499 107 HB2 TYR 13 2HB TYR 13 -8.219 10.245 -4.761 108 HB3 TYR 13 3HB TYR 13 -8.724 8.958 -5.851 109 HD1 TYR 13 HD1 TYR 13 -10.024 9.514 -7.895 110 HD2 TYR 13 HD2 TYR 13 -8.363 12.535 -5.402 111 HE1 TYR 13 HE1 TYR 13 -10.292 11.151 -9.711 112 HE2 TYR 13 HE2 TYR 13 -8.628 14.181 -7.210 113 HH TYR 13 HH TYR 13 -9.218 13.344 -10.385 114 H GLU 14 H GLU 14 -10.164 7.168 -4.434 115 HA GLU 14 HA GLU 14 -11.863 6.563 -6.653 116 HB2 GLU 14 2HB GLU 14 -10.418 4.968 -4.579 117 HB3 GLU 14 3HB GLU 14 -11.683 4.189 -5.518 118 HG2 GLU 14 2HG GLU 14 -9.447 5.680 -6.839 119 HG3 GLU 14 3HG GLU 14 -9.276 3.997 -6.345 120 H LYS 15 H LYS 15 -12.307 6.955 -3.233 121 HA LYS 15 HA LYS 15 -14.869 5.643 -3.151 122 HB2 LYS 15 2HB LYS 15 -13.200 5.906 -1.215 123 HB3 LYS 15 3HB LYS 15 -13.802 7.553 -1.082 124 HG2 LYS 15 2HG LYS 15 -16.133 6.412 -0.963 125 HG3 LYS 15 3HG LYS 15 -15.202 4.977 -0.529 126 HD2 LYS 15 2HD LYS 15 -14.908 7.626 0.876 127 HD3 LYS 15 3HD LYS 15 -16.026 6.367 1.406 128 HE2 LYS 15 2HE LYS 15 -14.212 4.833 1.765 129 HE3 LYS 15 3HE LYS 15 -13.059 5.963 1.056 130 HZ1 LYS 15 3HZ LYS 15 -12.885 7.082 2.961 131 HZ2 LYS 15 1HZ LYS 15 -13.606 5.737 3.693 132 HZ3 LYS 15 2HZ LYS 15 -14.552 7.068 3.251 133 H LEU 16 H LEU 16 -13.670 8.890 -3.601 134 HA LEU 16 HA LEU 16 -16.107 10.257 -3.132 135 HB2 LEU 16 2HB LEU 16 -13.620 10.968 -4.661 136 HB3 LEU 16 3HB LEU 16 -14.993 12.065 -4.530 137 HG LEU 16 HG LEU 16 -13.453 10.995 -2.168 138 HD11 LEU 16 1HD1 LEU 16 -11.847 12.328 -3.087 139 HD12 LEU 16 2HD1 LEU 16 -12.757 13.539 -2.184 140 HD13 LEU 16 3HD1 LEU 16 -13.015 13.356 -3.919 141 HD21 LEU 16 3HD2 LEU 16 -15.731 12.883 -2.535 142 HD22 LEU 16 1HD2 LEU 16 -14.581 13.167 -1.228 143 HD23 LEU 16 2HD2 LEU 16 -15.475 11.648 -1.300 144 H THR 17 H THR 17 -14.916 8.408 -5.774 145 HA THR 17 HA THR 17 -15.838 7.795 -7.764 146 HB THR 17 HB THR 17 -18.424 9.158 -7.345 147 HG1 THR 17 HG1 THR 17 -18.991 7.618 -5.691 148 HG21 THR 17 3HG2 THR 17 -19.190 7.423 -8.547 149 HG22 THR 17 1HG2 THR 17 -18.323 6.243 -7.565 150 HG23 THR 17 2HG2 THR 17 -17.493 7.080 -8.877 151 H ALA 18 H ALA 18 -14.660 10.534 -7.254 152 HA ALA 18 HA ALA 18 -14.302 12.495 -8.363 153 HB1 ALA 18 1HB ALA 18 -15.239 10.882 -10.733 154 HB2 ALA 18 2HB ALA 18 -14.263 12.351 -10.782 155 HB3 ALA 18 3HB ALA 18 -13.602 10.876 -10.077 Start of MODEL 14 1 H1 VAL 1 H VAL 1 2.907 -1.584 -3.338 2 HA VAL 1 HA VAL 1 3.531 0.810 -4.180 3 HB VAL 1 HB VAL 1 2.260 2.509 -2.847 4 HG11 VAL 1 1HG1 VAL 1 1.309 0.998 -5.161 5 HG12 VAL 1 2HG1 VAL 1 0.042 1.899 -4.326 6 HG13 VAL 1 3HG1 VAL 1 1.471 2.739 -4.930 7 HG21 VAL 1 3HG2 VAL 1 1.211 0.281 -1.574 8 HG22 VAL 1 1HG2 VAL 1 0.660 1.948 -1.400 9 HG23 VAL 1 2HG2 VAL 1 -0.120 0.878 -2.566 10 H ALA 2 H ALA 2 4.706 2.215 -2.684 11 HA ALA 2 HA ALA 2 5.335 0.859 -0.143 12 HB1 ALA 2 1HB ALA 2 7.311 2.416 -1.796 13 HB2 ALA 2 2HB ALA 2 7.635 1.387 -0.400 14 HB3 ALA 2 3HB ALA 2 7.103 0.669 -1.920 15 H PHE 3 H PHE 3 3.469 3.097 -0.785 16 HA PHE 3 HA PHE 3 4.629 5.076 1.060 17 HB2 PHE 3 2HB PHE 3 3.287 5.495 -1.572 18 HB3 PHE 3 3HB PHE 3 3.008 6.680 -0.299 19 HD1 PHE 3 HD1 PHE 3 5.674 4.998 -2.247 20 HD2 PHE 3 HD2 PHE 3 4.589 8.334 0.164 21 HE1 PHE 3 HE1 PHE 3 7.806 6.091 -2.805 22 HE2 PHE 3 HE2 PHE 3 6.719 9.432 -0.390 23 HZ PHE 3 HZ PHE 3 8.331 8.311 -1.877 24 H ALA 4 H ALA 4 3.257 5.951 2.585 25 HA ALA 4 HA ALA 4 0.821 4.434 3.066 26 HB1 ALA 4 1HB ALA 4 2.794 5.557 4.713 27 HB2 ALA 4 2HB ALA 4 1.311 6.454 5.042 28 HB3 ALA 4 3HB ALA 4 1.336 4.698 5.208 29 H LEU 5 H LEU 5 1.821 7.623 2.101 30 HA LEU 5 HA LEU 5 -0.689 8.899 2.611 31 HB2 LEU 5 2HB LEU 5 1.684 9.925 2.338 32 HB3 LEU 5 3HB LEU 5 1.308 9.892 0.617 33 HG LEU 5 HG LEU 5 -0.671 11.313 1.065 34 HD11 LEU 5 1HD1 LEU 5 -1.248 10.876 3.288 35 HD12 LEU 5 2HD1 LEU 5 -0.604 12.517 3.316 36 HD13 LEU 5 3HD1 LEU 5 0.392 11.170 3.867 37 HD21 LEU 5 3HD2 LEU 5 0.532 13.335 1.221 38 HD22 LEU 5 1HD2 LEU 5 1.630 12.185 0.459 39 HD23 LEU 5 2HD2 LEU 5 1.821 12.588 2.165 40 H THR 6 H THR 6 0.808 7.307 -0.139 41 HA THR 6 HA THR 6 -1.030 8.129 -2.112 42 HB THR 6 HB THR 6 -0.271 6.001 -3.307 43 HG1 THR 6 HG1 THR 6 0.372 5.066 -1.142 44 HG21 THR 6 3HG2 THR 6 2.162 6.911 -3.433 45 HG22 THR 6 1HG2 THR 6 1.547 8.203 -2.402 46 HG23 THR 6 2HG2 THR 6 0.832 7.926 -3.991 47 H LEU 7 H LEU 7 -1.158 5.666 0.340 48 HA LEU 7 HA LEU 7 -3.229 4.095 -0.783 49 HB2 LEU 7 2HB LEU 7 -1.596 3.947 1.436 50 HB3 LEU 7 3HB LEU 7 -3.199 4.190 2.126 51 HG LEU 7 HG LEU 7 -3.994 2.209 0.873 52 HD11 LEU 7 1HD1 LEU 7 -1.483 2.515 -0.443 53 HD12 LEU 7 2HD1 LEU 7 -2.802 1.405 -0.811 54 HD13 LEU 7 3HD1 LEU 7 -1.542 0.930 0.327 55 HD21 LEU 7 3HD2 LEU 7 -1.699 1.105 2.327 56 HD22 LEU 7 1HD2 LEU 7 -3.428 0.870 2.582 57 HD23 LEU 7 2HD2 LEU 7 -2.630 2.307 3.222 58 H ASN 8 H ASN 8 -3.305 6.566 1.789 59 HA ASN 8 HA ASN 8 -6.093 6.618 2.083 60 HB2 ASN 8 2HB ASN 8 -3.966 7.837 3.332 61 HB3 ASN 8 3HB ASN 8 -4.763 9.192 2.538 62 HD21 ASN 8 1HD2 ASN 8 -6.932 9.658 3.065 63 HD22 ASN 8 2HD2 ASN 8 -7.616 9.134 4.563 64 H LEU 9 H LEU 9 -3.939 8.647 0.119 65 HA LEU 9 HA LEU 9 -5.891 10.354 -0.929 66 HB2 LEU 9 2HB LEU 9 -3.366 10.563 -1.063 67 HB3 LEU 9 3HB LEU 9 -3.443 9.434 -2.414 68 HG LEU 9 HG LEU 9 -5.202 11.295 -3.257 69 HD11 LEU 9 1HD1 LEU 9 -4.112 13.509 -2.812 70 HD12 LEU 9 2HD1 LEU 9 -3.202 12.725 -1.521 71 HD13 LEU 9 3HD1 LEU 9 -4.961 12.803 -1.437 72 HD21 LEU 9 3HD2 LEU 9 -2.237 11.639 -3.627 73 HD22 LEU 9 1HD2 LEU 9 -3.533 11.989 -4.772 74 HD23 LEU 9 2HD2 LEU 9 -3.144 10.318 -4.365 75 H TYR 10 H TYR 10 -4.578 7.316 -2.224 76 HA TYR 10 HA TYR 10 -6.117 7.283 -4.579 77 HB2 TYR 10 2HB TYR 10 -4.096 5.875 -4.151 78 HB3 TYR 10 3HB TYR 10 -5.063 4.891 -3.058 79 HD1 TYR 10 HD1 TYR 10 -5.517 6.270 -6.510 80 HD2 TYR 10 HD2 TYR 10 -5.667 2.866 -3.962 81 HE1 TYR 10 HE1 TYR 10 -6.246 4.888 -8.410 82 HE2 TYR 10 HE2 TYR 10 -6.395 1.474 -5.855 83 HH TYR 10 HH TYR 10 -7.711 2.457 -8.460 84 H GLN 11 H GLN 11 -6.661 5.790 -1.404 85 HA GLN 11 HA GLN 11 -9.030 4.446 -2.002 86 HB2 GLN 11 2HB GLN 11 -7.928 5.588 0.552 87 HB3 GLN 11 3HB GLN 11 -9.487 4.775 0.513 88 HG2 GLN 11 2HG GLN 11 -7.119 3.396 -0.643 89 HG3 GLN 11 3HG GLN 11 -7.293 3.478 1.109 90 HE21 GLN 11 1HE2 GLN 11 -8.538 2.023 2.073 91 HE22 GLN 11 2HE2 GLN 11 -9.629 0.947 1.274 92 H LYS 12 H LYS 12 -8.538 7.732 -0.751 93 HA LYS 12 HA LYS 12 -11.262 8.403 -0.518 94 HB2 LYS 12 2HB LYS 12 -9.298 9.639 0.485 95 HB3 LYS 12 3HB LYS 12 -9.007 10.322 -1.109 96 HG2 LYS 12 2HG LYS 12 -11.634 10.898 -0.772 97 HG3 LYS 12 3HG LYS 12 -11.044 10.990 0.889 98 HD2 LYS 12 2HD LYS 12 -10.809 13.165 -0.006 99 HD3 LYS 12 3HD LYS 12 -9.187 12.469 0.004 100 HE2 LYS 12 2HE LYS 12 -9.727 11.756 -2.417 101 HE3 LYS 12 3HE LYS 12 -11.027 12.942 -2.316 102 HZ1 LYS 12 3HZ LYS 12 -8.434 13.451 -2.991 103 HZ2 LYS 12 1HZ LYS 12 -8.533 13.986 -1.389 104 HZ3 LYS 12 2HZ LYS 12 -9.592 14.604 -2.554 105 H TYR 13 H TYR 13 -8.922 9.198 -3.089 106 HA TYR 13 HA TYR 13 -10.634 10.523 -4.809 107 HB2 TYR 13 2HB TYR 13 -8.030 9.927 -4.912 108 HB3 TYR 13 3HB TYR 13 -8.622 8.701 -6.027 109 HD1 TYR 13 HD2 TYR 13 -9.448 12.299 -5.409 110 HD2 TYR 13 HD1 TYR 13 -8.314 9.316 -8.222 111 HE1 TYR 13 HE2 TYR 13 -9.520 13.976 -7.207 112 HE2 TYR 13 HE1 TYR 13 -8.381 10.984 -10.028 113 HH TYR 13 HH TYR 13 -8.408 13.246 -10.445 114 H GLU 14 H GLU 14 -10.079 7.055 -4.452 115 HA GLU 14 HA GLU 14 -11.745 6.321 -6.657 116 HB2 GLU 14 2HB GLU 14 -9.835 4.979 -5.487 117 HB3 GLU 14 3HB GLU 14 -11.108 4.471 -4.385 118 HG2 GLU 14 2HG GLU 14 -11.699 4.214 -7.261 119 HG3 GLU 14 3HG GLU 14 -10.456 3.143 -6.616 120 H LYS 15 H LYS 15 -12.216 6.821 -3.229 121 HA LYS 15 HA LYS 15 -14.736 5.559 -2.997 122 HB2 LYS 15 2HB LYS 15 -13.200 6.239 -1.105 123 HB3 LYS 15 3HB LYS 15 -13.748 7.892 -1.354 124 HG2 LYS 15 2HG LYS 15 -15.160 7.251 0.310 125 HG3 LYS 15 3HG LYS 15 -16.123 6.789 -1.095 126 HD2 LYS 15 2HD LYS 15 -14.929 4.502 -0.852 127 HD3 LYS 15 3HD LYS 15 -14.556 5.056 0.782 128 HE2 LYS 15 2HE LYS 15 -17.361 5.297 -0.169 129 HE3 LYS 15 3HE LYS 15 -16.759 3.687 0.222 130 HZ1 LYS 15 3HZ LYS 15 -17.863 5.100 2.054 131 HZ2 LYS 15 1HZ LYS 15 -16.376 5.903 2.122 132 HZ3 LYS 15 2HZ LYS 15 -16.454 4.241 2.423 133 H LEU 16 H LEU 16 -14.007 9.054 -3.040 134 HA LEU 16 HA LEU 16 -16.694 9.803 -3.536 135 HB2 LEU 16 2HB LEU 16 -14.081 11.267 -3.777 136 HB3 LEU 16 3HB LEU 16 -15.627 12.029 -4.145 137 HG LEU 16 HG LEU 16 -16.292 11.380 -1.751 138 HD11 LEU 16 1HD1 LEU 16 -14.771 10.009 -0.812 139 HD12 LEU 16 2HD1 LEU 16 -13.963 11.524 -0.412 140 HD13 LEU 16 3HD1 LEU 16 -13.452 10.599 -1.824 141 HD21 LEU 16 3HD2 LEU 16 -16.074 13.643 -2.077 142 HD22 LEU 16 1HD2 LEU 16 -14.390 13.519 -2.587 143 HD23 LEU 16 2HD2 LEU 16 -14.809 13.355 -0.881 144 H THR 17 H THR 17 -14.128 8.767 -5.574 145 HA THR 17 HA THR 17 -14.000 8.383 -7.815 146 HB THR 17 HB THR 17 -16.834 9.114 -8.331 147 HG1 THR 17 HG1 THR 17 -16.076 6.837 -6.787 148 HG21 THR 17 3HG2 THR 17 -15.159 6.698 -9.024 149 HG22 THR 17 1HG2 THR 17 -15.411 8.101 -10.061 150 HG23 THR 17 2HG2 THR 17 -16.770 7.057 -9.644 151 H ALA 18 H ALA 18 -13.865 11.148 -6.594 152 HA ALA 18 HA ALA 18 -13.618 13.317 -7.253 153 HB1 ALA 18 1HB ALA 18 -12.146 13.494 -8.931 154 HB2 ALA 18 2HB ALA 18 -12.231 11.733 -8.987 155 HB3 ALA 18 3HB ALA 18 -13.217 12.698 -10.085 Start of MODEL 15 1 H1 VAL 1 H VAL 1 2.945 -1.568 -1.238 2 HA VAL 1 HA VAL 1 2.548 0.382 -3.386 3 HB VAL 1 HB VAL 1 1.350 1.923 -1.952 4 HG11 VAL 1 1HG1 VAL 1 -0.653 1.016 -2.403 5 HG12 VAL 1 2HG1 VAL 1 0.289 -0.297 -3.114 6 HG13 VAL 1 3HG1 VAL 1 -0.317 -0.438 -1.464 7 HG21 VAL 1 3HG2 VAL 1 0.430 0.652 0.237 8 HG22 VAL 1 1HG2 VAL 1 2.038 -0.063 0.115 9 HG23 VAL 1 2HG2 VAL 1 1.858 1.687 0.237 10 H ALA 2 H ALA 2 3.820 2.234 -3.226 11 HA ALA 2 HA ALA 2 6.316 1.945 -1.975 12 HB1 ALA 2 1HB ALA 2 6.219 3.289 -3.909 13 HB2 ALA 2 2HB ALA 2 4.956 4.314 -3.229 14 HB3 ALA 2 3HB ALA 2 6.595 4.388 -2.582 15 H PHE 3 H PHE 3 3.835 4.418 -1.277 16 HA PHE 3 HA PHE 3 4.680 4.325 1.543 17 HB2 PHE 3 2HB PHE 3 3.862 6.786 -0.016 18 HB3 PHE 3 3HB PHE 3 4.289 6.744 1.692 19 HD1 PHE 3 HD2 PHE 3 6.667 5.631 2.158 20 HD2 PHE 3 HD1 PHE 3 5.472 7.463 -1.494 21 HE1 PHE 3 HE2 PHE 3 9.028 6.006 1.577 22 HE2 PHE 3 HE1 PHE 3 7.831 7.840 -2.081 23 HZ PHE 3 HZ PHE 3 9.613 7.113 -0.544 24 H ALA 4 H ALA 4 2.950 5.515 2.941 25 HA ALA 4 HA ALA 4 0.439 4.159 2.427 26 HB1 ALA 4 1HB ALA 4 1.220 3.971 4.651 27 HB2 ALA 4 2HB ALA 4 1.490 5.709 4.781 28 HB3 ALA 4 3HB ALA 4 -0.154 5.076 4.704 29 H LEU 5 H LEU 5 1.721 7.410 2.425 30 HA LEU 5 HA LEU 5 -0.575 8.934 2.576 31 HB2 LEU 5 2HB LEU 5 2.091 9.376 1.971 32 HB3 LEU 5 3HB LEU 5 1.235 9.903 0.523 33 HG LEU 5 HG LEU 5 1.659 11.759 2.055 34 HD11 LEU 5 1HD1 LEU 5 -0.670 12.581 2.229 35 HD12 LEU 5 2HD1 LEU 5 -1.237 10.971 1.786 36 HD13 LEU 5 3HD1 LEU 5 -0.281 11.914 0.644 37 HD21 LEU 5 3HD2 LEU 5 1.252 11.714 4.256 38 HD22 LEU 5 1HD2 LEU 5 1.175 9.963 4.054 39 HD23 LEU 5 2HD2 LEU 5 -0.308 10.917 4.050 40 H THR 6 H THR 6 0.976 7.792 -0.428 41 HA THR 6 HA THR 6 -0.961 8.639 -2.215 42 HB THR 6 HB THR 6 1.098 7.831 -3.094 43 HG1 THR 6 HG1 THR 6 -1.094 7.198 -4.130 44 HG21 THR 6 3HG2 THR 6 1.088 5.063 -2.876 45 HG22 THR 6 1HG2 THR 6 0.628 5.624 -1.269 46 HG23 THR 6 2HG2 THR 6 2.134 6.180 -2.000 47 H LEU 7 H LEU 7 -0.986 5.913 -0.053 48 HA LEU 7 HA LEU 7 -3.020 4.403 -1.295 49 HB2 LEU 7 2HB LEU 7 -1.376 3.872 0.691 50 HB3 LEU 7 3HB LEU 7 -2.727 4.442 1.669 51 HG LEU 7 HG LEU 7 -3.021 2.232 -0.351 52 HD11 LEU 7 1HD1 LEU 7 -2.961 0.796 1.802 53 HD12 LEU 7 2HD1 LEU 7 -2.030 2.136 2.469 54 HD13 LEU 7 3HD1 LEU 7 -1.443 1.278 1.044 55 HD21 LEU 7 3HD2 LEU 7 -5.081 3.295 0.365 56 HD22 LEU 7 1HD2 LEU 7 -4.633 3.071 2.057 57 HD23 LEU 7 2HD2 LEU 7 -4.967 1.668 1.040 58 H ASN 8 H ASN 8 -3.169 6.698 1.429 59 HA ASN 8 HA ASN 8 -5.965 6.629 1.718 60 HB2 ASN 8 2HB ASN 8 -3.909 7.766 3.113 61 HB3 ASN 8 3HB ASN 8 -4.661 9.183 2.387 62 HD21 ASN 8 1HD2 ASN 8 -6.113 10.100 3.624 63 HD22 ASN 8 2HD2 ASN 8 -7.140 9.303 4.762 64 H LEU 9 H LEU 9 -3.841 8.692 -0.205 65 HA LEU 9 HA LEU 9 -5.824 10.500 -1.083 66 HB2 LEU 9 2HB LEU 9 -3.508 11.078 -1.260 67 HB3 LEU 9 3HB LEU 9 -3.188 9.679 -2.283 68 HG LEU 9 HG LEU 9 -4.711 10.757 -3.999 69 HD11 LEU 9 1HD1 LEU 9 -4.189 13.314 -2.540 70 HD12 LEU 9 2HD1 LEU 9 -5.625 12.355 -2.180 71 HD13 LEU 9 3HD1 LEU 9 -5.361 12.967 -3.812 72 HD21 LEU 9 3HD2 LEU 9 -2.085 11.959 -3.168 73 HD22 LEU 9 1HD2 LEU 9 -2.923 12.445 -4.642 74 HD23 LEU 9 2HD2 LEU 9 -2.400 10.773 -4.436 75 H TYR 10 H TYR 10 -4.455 7.585 -2.589 76 HA TYR 10 HA TYR 10 -6.009 7.686 -4.934 77 HB2 TYR 10 2HB TYR 10 -3.923 6.277 -4.471 78 HB3 TYR 10 3HB TYR 10 -5.002 5.143 -3.665 79 HD1 TYR 10 HD2 TYR 10 -4.569 6.918 -6.919 80 HD2 TYR 10 HD1 TYR 10 -6.004 3.457 -4.904 81 HE1 TYR 10 HE2 TYR 10 -5.080 5.875 -9.087 82 HE2 TYR 10 HE1 TYR 10 -6.519 2.404 -7.066 83 HH TYR 10 HH TYR 10 -6.878 2.912 -9.323 84 H GLN 11 H GLN 11 -6.450 5.788 -1.952 85 HA GLN 11 HA GLN 11 -8.849 4.554 -2.663 86 HB2 GLN 11 2HB GLN 11 -7.322 4.090 -0.655 87 HB3 GLN 11 3HB GLN 11 -8.187 5.390 0.152 88 HG2 GLN 11 2HG GLN 11 -10.270 4.196 -0.063 89 HG3 GLN 11 3HG GLN 11 -9.477 2.925 -0.993 90 HE21 GLN 11 1HE2 GLN 11 -8.798 1.212 0.080 91 HE22 GLN 11 2HE2 GLN 11 -8.554 1.115 1.787 92 H LYS 12 H LYS 12 -8.281 7.610 -0.951 93 HA LYS 12 HA LYS 12 -10.956 8.253 -0.437 94 HB2 LYS 12 2HB LYS 12 -9.059 9.417 0.605 95 HB3 LYS 12 3HB LYS 12 -8.632 10.119 -0.949 96 HG2 LYS 12 2HG LYS 12 -11.252 10.860 -0.673 97 HG3 LYS 12 3HG LYS 12 -10.652 10.934 0.986 98 HD2 LYS 12 2HD LYS 12 -10.257 13.073 0.085 99 HD3 LYS 12 3HD LYS 12 -8.691 12.259 0.052 100 HE2 LYS 12 2HE LYS 12 -9.970 11.647 -2.380 101 HE3 LYS 12 3HE LYS 12 -10.204 13.374 -2.113 102 HZ1 LYS 12 3HZ LYS 12 -8.044 12.402 -3.257 103 HZ2 LYS 12 1HZ LYS 12 -7.528 12.308 -1.648 104 HZ3 LYS 12 2HZ LYS 12 -8.002 13.796 -2.298 105 H TYR 13 H TYR 13 -8.874 9.168 -3.171 106 HA TYR 13 HA TYR 13 -10.782 10.696 -4.548 107 HB2 TYR 13 2HB TYR 13 -8.341 10.693 -5.033 108 HB3 TYR 13 3HB TYR 13 -8.511 9.091 -5.740 109 HD1 TYR 13 HD1 TYR 13 -9.471 12.643 -6.121 110 HD2 TYR 13 HD2 TYR 13 -9.302 8.810 -7.959 111 HE1 TYR 13 HE1 TYR 13 -10.014 13.666 -8.290 112 HE2 TYR 13 HE2 TYR 13 -9.843 9.823 -10.134 113 HH TYR 13 HH TYR 13 -10.801 13.160 -10.419 114 H GLU 14 H GLU 14 -10.074 7.245 -4.590 115 HA GLU 14 HA GLU 14 -11.841 6.654 -6.758 116 HB2 GLU 14 2HB GLU 14 -9.821 5.294 -5.551 117 HB3 GLU 14 3HB GLU 14 -11.219 4.501 -4.838 118 HG2 GLU 14 2HG GLU 14 -10.544 3.285 -6.781 119 HG3 GLU 14 3HG GLU 14 -12.086 4.072 -7.111 120 H LYS 15 H LYS 15 -12.171 6.984 -3.322 121 HA LYS 15 HA LYS 15 -14.706 5.620 -3.174 122 HB2 LYS 15 2HB LYS 15 -12.987 7.142 -1.258 123 HB3 LYS 15 3HB LYS 15 -14.677 6.869 -0.854 124 HG2 LYS 15 2HG LYS 15 -13.979 4.376 -1.545 125 HG3 LYS 15 3HG LYS 15 -12.421 4.974 -0.969 126 HD2 LYS 15 2HD LYS 15 -13.354 4.129 0.969 127 HD3 LYS 15 3HD LYS 15 -13.808 5.832 1.061 128 HE2 LYS 15 2HE LYS 15 -16.008 5.294 0.137 129 HE3 LYS 15 3HE LYS 15 -15.552 3.594 0.032 130 HZ1 LYS 15 3HZ LYS 15 -15.513 5.070 2.596 131 HZ2 LYS 15 1HZ LYS 15 -15.511 3.396 2.348 132 HZ3 LYS 15 2HZ LYS 15 -16.907 4.296 2.031 133 H LEU 16 H LEU 16 -13.572 8.941 -3.404 134 HA LEU 16 HA LEU 16 -16.073 10.183 -2.925 135 HB2 LEU 16 2HB LEU 16 -13.558 11.098 -4.292 136 HB3 LEU 16 3HB LEU 16 -14.975 12.134 -4.132 137 HG LEU 16 HG LEU 16 -13.410 10.957 -1.835 138 HD11 LEU 16 1HD1 LEU 16 -12.244 12.902 -1.648 139 HD12 LEU 16 2HD1 LEU 16 -13.507 13.867 -2.411 140 HD13 LEU 16 3HD1 LEU 16 -12.447 12.862 -3.400 141 HD21 LEU 16 3HD2 LEU 16 -14.744 12.661 -0.544 142 HD22 LEU 16 1HD2 LEU 16 -15.653 11.274 -1.143 143 HD23 LEU 16 2HD2 LEU 16 -15.765 12.826 -1.973 144 H THR 17 H THR 17 -14.724 8.591 -5.655 145 HA THR 17 HA THR 17 -15.552 8.109 -7.722 146 HB THR 17 HB THR 17 -18.190 9.373 -7.131 147 HG1 THR 17 HG1 THR 17 -18.744 7.605 -5.812 148 HG21 THR 17 3HG2 THR 17 -17.106 7.117 -8.716 149 HG22 THR 17 1HG2 THR 17 -18.390 8.260 -9.105 150 HG23 THR 17 2HG2 THR 17 -18.715 6.903 -8.027 151 H ALA 18 H ALA 18 -14.486 10.835 -6.952 152 HA ALA 18 HA ALA 18 -14.154 12.887 -7.890 153 HB1 ALA 18 1HB ALA 18 -14.876 12.427 -10.585 154 HB2 ALA 18 2HB ALA 18 -13.262 12.447 -9.872 155 HB3 ALA 18 3HB ALA 18 -14.166 10.936 -9.964 Start of MODEL 16 1 H1 VAL 1 H VAL 1 6.759 4.810 -4.107 2 HA VAL 1 HA VAL 1 5.824 5.427 -1.995 3 HB VAL 1 HB VAL 1 3.459 6.351 -3.634 4 HG11 VAL 1 1HG1 VAL 1 2.406 5.807 -1.699 5 HG12 VAL 1 2HG1 VAL 1 3.876 5.937 -0.731 6 HG13 VAL 1 3HG1 VAL 1 3.011 7.394 -1.222 7 HG21 VAL 1 3HG2 VAL 1 4.567 8.267 -3.847 8 HG22 VAL 1 1HG2 VAL 1 4.528 8.440 -2.092 9 HG23 VAL 1 2HG2 VAL 1 5.900 7.651 -2.870 10 H ALA 2 H ALA 2 5.793 3.321 -1.397 11 HA ALA 2 HA ALA 2 4.419 1.222 -2.544 12 HB1 ALA 2 1HB ALA 2 4.899 1.472 0.416 13 HB2 ALA 2 2HB ALA 2 4.812 -0.001 -0.551 14 HB3 ALA 2 3HB ALA 2 6.175 1.102 -0.745 15 H PHE 3 H PHE 3 3.363 3.175 0.249 16 HA PHE 3 HA PHE 3 0.693 3.370 -0.546 17 HB2 PHE 3 2HB PHE 3 -0.311 1.808 1.181 18 HB3 PHE 3 3HB PHE 3 0.424 1.028 -0.217 19 HD1 PHE 3 HD1 PHE 3 2.479 -0.233 -0.001 20 HD2 PHE 3 HD2 PHE 3 0.670 1.623 3.375 21 HE1 PHE 3 HE1 PHE 3 3.889 -1.586 1.494 22 HE2 PHE 3 HE2 PHE 3 2.078 0.275 4.875 23 HZ PHE 3 HZ PHE 3 3.691 -1.332 3.936 24 H ALA 4 H ALA 4 2.672 5.016 0.597 25 HA ALA 4 HA ALA 4 1.885 5.449 3.368 26 HB1 ALA 4 1HB ALA 4 3.605 7.305 3.218 27 HB2 ALA 4 2HB ALA 4 4.207 5.658 3.025 28 HB3 ALA 4 3HB ALA 4 3.986 6.687 1.610 29 H LEU 5 H LEU 5 2.294 7.645 0.584 30 HA LEU 5 HA LEU 5 0.136 9.308 1.646 31 HB2 LEU 5 2HB LEU 5 2.324 9.748 -0.350 32 HB3 LEU 5 3HB LEU 5 0.931 10.826 -0.290 33 HG LEU 5 HG LEU 5 2.745 10.306 2.061 34 HD11 LEU 5 1HD1 LEU 5 4.092 11.324 0.371 35 HD12 LEU 5 2HD1 LEU 5 3.659 12.567 1.545 36 HD13 LEU 5 3HD1 LEU 5 2.827 12.493 -0.008 37 HD21 LEU 5 3HD2 LEU 5 1.687 12.216 3.035 38 HD22 LEU 5 1HD2 LEU 5 0.424 11.105 2.506 39 HD23 LEU 5 2HD2 LEU 5 0.790 12.542 1.551 40 H THR 6 H THR 6 1.147 7.928 -1.482 41 HA THR 6 HA THR 6 -1.105 8.552 -2.962 42 HB THR 6 HB THR 6 -0.503 6.777 -4.478 43 HG1 THR 6 HG1 THR 6 0.494 5.011 -3.824 44 HG21 THR 6 3HG2 THR 6 0.978 8.753 -4.389 45 HG22 THR 6 1HG2 THR 6 1.837 7.293 -4.878 46 HG23 THR 6 2HG2 THR 6 2.006 7.907 -3.233 47 H LEU 7 H LEU 7 -0.663 6.088 -0.545 48 HA LEU 7 HA LEU 7 -2.748 4.352 -1.177 49 HB2 LEU 7 2HB LEU 7 -1.238 3.671 0.485 50 HB3 LEU 7 3HB LEU 7 -1.476 5.145 1.421 51 HG LEU 7 HG LEU 7 -3.765 4.364 1.978 52 HD11 LEU 7 1HD1 LEU 7 -3.040 1.630 1.061 53 HD12 LEU 7 2HD1 LEU 7 -3.680 2.775 -0.118 54 HD13 LEU 7 3HD1 LEU 7 -4.627 2.357 1.310 55 HD21 LEU 7 3HD2 LEU 7 -1.801 3.973 3.452 56 HD22 LEU 7 1HD2 LEU 7 -1.620 2.379 2.718 57 HD23 LEU 7 2HD2 LEU 7 -3.077 2.769 3.633 58 H ASN 8 H ASN 8 -2.784 7.179 0.991 59 HA ASN 8 HA ASN 8 -5.577 7.031 1.498 60 HB2 ASN 8 2HB ASN 8 -3.588 8.295 2.748 61 HB3 ASN 8 3HB ASN 8 -4.147 9.632 1.747 62 HD21 ASN 8 1HD2 ASN 8 -5.493 10.902 2.774 63 HD22 ASN 8 2HD2 ASN 8 -6.672 10.418 3.940 64 H LEU 9 H LEU 9 -3.603 9.059 -0.648 65 HA LEU 9 HA LEU 9 -5.602 10.676 -1.685 66 HB2 LEU 9 2HB LEU 9 -3.190 10.974 -2.084 67 HB3 LEU 9 3HB LEU 9 -3.209 9.568 -3.147 68 HG LEU 9 HG LEU 9 -5.076 11.750 -3.843 69 HD11 LEU 9 1HD1 LEU 9 -2.923 12.710 -5.095 70 HD12 LEU 9 2HD1 LEU 9 -2.152 12.134 -3.617 71 HD13 LEU 9 3HD1 LEU 9 -3.465 13.308 -3.526 72 HD21 LEU 9 3HD2 LEU 9 -4.971 9.865 -5.283 73 HD22 LEU 9 1HD2 LEU 9 -3.209 9.914 -5.328 74 HD23 LEU 9 2HD2 LEU 9 -4.146 11.187 -6.111 75 H TYR 10 H TYR 10 -4.461 7.529 -2.884 76 HA TYR 10 HA TYR 10 -6.286 7.393 -5.045 77 HB2 TYR 10 2HB TYR 10 -4.235 6.054 -4.985 78 HB3 TYR 10 3HB TYR 10 -4.842 5.166 -3.592 79 HD1 TYR 10 HD1 TYR 10 -6.772 3.623 -3.859 80 HD2 TYR 10 HD2 TYR 10 -4.923 5.502 -7.199 81 HE1 TYR 10 HE1 TYR 10 -7.832 1.987 -5.359 82 HE2 TYR 10 HE2 TYR 10 -5.980 3.872 -8.708 83 HH TYR 10 HH TYR 10 -7.365 2.148 -8.877 84 H GLN 11 H GLN 11 -6.314 5.923 -1.807 85 HA GLN 11 HA GLN 11 -8.685 4.504 -2.002 86 HB2 GLN 11 2HB GLN 11 -7.096 4.358 -0.106 87 HB3 GLN 11 3HB GLN 11 -7.636 5.938 0.443 88 HG2 GLN 11 2HG GLN 11 -9.898 5.044 0.754 89 HG3 GLN 11 3HG GLN 11 -9.326 3.456 0.244 90 HE21 GLN 11 1HE2 GLN 11 -9.662 5.638 2.819 91 HE22 GLN 11 2HE2 GLN 11 -8.842 4.714 4.026 92 H LYS 12 H LYS 12 -8.195 7.869 -0.982 93 HA LYS 12 HA LYS 12 -10.911 8.425 -0.452 94 HB2 LYS 12 2HB LYS 12 -9.026 9.803 0.373 95 HB3 LYS 12 3HB LYS 12 -8.723 10.345 -1.273 96 HG2 LYS 12 2HG LYS 12 -11.439 10.847 -0.767 97 HG3 LYS 12 3HG LYS 12 -10.554 11.375 0.666 98 HD2 LYS 12 2HD LYS 12 -10.294 13.272 -0.533 99 HD3 LYS 12 3HD LYS 12 -8.962 12.374 -1.264 100 HE2 LYS 12 2HE LYS 12 -9.951 12.452 -3.252 101 HE3 LYS 12 3HE LYS 12 -11.407 11.707 -2.593 102 HZ1 LYS 12 3HZ LYS 12 -12.138 13.916 -1.878 103 HZ2 LYS 12 1HZ LYS 12 -11.922 13.841 -3.554 104 HZ3 LYS 12 2HZ LYS 12 -10.766 14.607 -2.586 105 H TYR 13 H TYR 13 -8.895 9.232 -3.280 106 HA TYR 13 HA TYR 13 -10.843 10.427 -4.841 107 HB2 TYR 13 2HB TYR 13 -8.277 10.083 -5.238 108 HB3 TYR 13 3HB TYR 13 -8.794 8.643 -6.108 109 HD1 TYR 13 HD1 TYR 13 -9.662 12.277 -5.912 110 HD2 TYR 13 HD2 TYR 13 -9.136 8.849 -8.377 111 HE1 TYR 13 HE1 TYR 13 -10.109 13.648 -7.905 112 HE2 TYR 13 HE2 TYR 13 -9.580 10.211 -10.376 113 HH TYR 13 HH TYR 13 -10.039 13.706 -10.154 114 H GLU 14 H GLU 14 -10.052 6.998 -4.500 115 HA GLU 14 HA GLU 14 -11.930 6.132 -6.474 116 HB2 GLU 14 2HB GLU 14 -10.072 4.862 -4.565 117 HB3 GLU 14 3HB GLU 14 -11.503 3.918 -4.954 118 HG2 GLU 14 2HG GLU 14 -9.484 5.001 -6.904 119 HG3 GLU 14 3HG GLU 14 -9.690 3.319 -6.421 120 H LYS 15 H LYS 15 -12.015 6.687 -3.027 121 HA LYS 15 HA LYS 15 -14.400 5.280 -2.460 122 HB2 LYS 15 2HB LYS 15 -12.829 5.972 -0.710 123 HB3 LYS 15 3HB LYS 15 -13.182 7.661 -1.048 124 HG2 LYS 15 2HG LYS 15 -14.714 7.531 0.551 125 HG3 LYS 15 3HG LYS 15 -15.669 6.558 -0.571 126 HD2 LYS 15 2HD LYS 15 -13.647 5.457 1.379 127 HD3 LYS 15 3HD LYS 15 -15.391 5.495 1.649 128 HE2 LYS 15 2HE LYS 15 -15.763 4.043 -0.233 129 HE3 LYS 15 3HE LYS 15 -14.058 4.112 -0.676 130 HZ1 LYS 15 3HZ LYS 15 -14.703 3.178 2.013 131 HZ2 LYS 15 1HZ LYS 15 -13.479 2.677 0.958 132 HZ3 LYS 15 2HZ LYS 15 -15.065 2.136 0.730 133 H LEU 16 H LEU 16 -13.926 8.813 -2.645 134 HA LEU 16 HA LEU 16 -16.698 9.363 -2.849 135 HB2 LEU 16 2HB LEU 16 -14.238 11.001 -3.388 136 HB3 LEU 16 3HB LEU 16 -15.865 11.646 -3.597 137 HG LEU 16 HG LEU 16 -16.173 10.908 -1.112 138 HD11 LEU 16 1HD1 LEU 16 -13.333 10.472 -1.570 139 HD12 LEU 16 2HD1 LEU 16 -14.366 9.931 -0.247 140 HD13 LEU 16 3HD1 LEU 16 -13.658 11.546 -0.209 141 HD21 LEU 16 3HD2 LEU 16 -16.393 13.162 -1.473 142 HD22 LEU 16 1HD2 LEU 16 -14.806 13.309 -2.228 143 HD23 LEU 16 2HD2 LEU 16 -14.936 13.134 -0.478 144 H THR 17 H THR 17 -14.303 8.467 -5.144 145 HA THR 17 HA THR 17 -14.392 8.051 -7.381 146 HB THR 17 HB THR 17 -17.312 8.579 -7.578 147 HG1 THR 17 HG1 THR 17 -16.124 6.678 -5.866 148 HG21 THR 17 3HG2 THR 17 -15.808 6.110 -8.384 149 HG22 THR 17 1HG2 THR 17 -15.742 7.576 -9.361 150 HG23 THR 17 2HG2 THR 17 -17.288 6.780 -9.070 151 H ALA 18 H ALA 18 -14.318 10.841 -6.213 152 HA ALA 18 HA ALA 18 -14.294 13.009 -6.919 153 HB1 ALA 18 1HB ALA 18 -14.126 12.083 -9.748 154 HB2 ALA 18 2HB ALA 18 -13.229 13.359 -8.924 155 HB3 ALA 18 3HB ALA 18 -12.831 11.667 -8.625 Start of MODEL 17 1 H1 VAL 1 H VAL 1 5.674 -0.062 -2.361 2 HA VAL 1 HA VAL 1 4.320 1.060 -4.225 3 HB VAL 1 HB VAL 1 2.255 2.137 -3.428 4 HG11 VAL 1 1HG1 VAL 1 2.650 -0.626 -3.975 5 HG12 VAL 1 2HG1 VAL 1 1.349 -0.471 -2.793 6 HG13 VAL 1 3HG1 VAL 1 1.248 0.380 -4.335 7 HG21 VAL 1 3HG2 VAL 1 1.236 1.403 -1.314 8 HG22 VAL 1 1HG2 VAL 1 2.696 0.487 -0.941 9 HG23 VAL 1 2HG2 VAL 1 2.762 2.246 -1.053 10 H ALA 2 H ALA 2 3.738 3.521 -3.971 11 HA ALA 2 HA ALA 2 6.026 4.755 -2.786 12 HB1 ALA 2 1HB ALA 2 3.805 5.580 -4.522 13 HB2 ALA 2 2HB ALA 2 4.444 6.845 -3.471 14 HB3 ALA 2 3HB ALA 2 5.517 6.000 -4.587 15 H PHE 3 H PHE 3 5.754 4.205 -0.556 16 HA PHE 3 HA PHE 3 5.203 4.662 1.602 17 HB2 PHE 3 2HB PHE 3 3.887 7.177 0.576 18 HB3 PHE 3 3HB PHE 3 4.570 6.892 2.174 19 HD1 PHE 3 HD1 PHE 3 7.165 5.732 1.587 20 HD2 PHE 3 HD2 PHE 3 5.096 8.899 -0.365 21 HE1 PHE 3 HE1 PHE 3 9.313 6.668 0.836 22 HE2 PHE 3 HE2 PHE 3 7.241 9.840 -1.119 23 HZ PHE 3 HZ PHE 3 9.353 8.724 -0.520 24 H ALA 4 H ALA 4 3.193 5.389 3.022 25 HA ALA 4 HA ALA 4 1.004 3.693 2.137 26 HB1 ALA 4 1HB ALA 4 2.045 4.623 4.700 27 HB2 ALA 4 2HB ALA 4 0.284 4.626 4.608 28 HB3 ALA 4 3HB ALA 4 1.180 3.140 4.296 29 H LEU 5 H LEU 5 1.721 7.060 2.574 30 HA LEU 5 HA LEU 5 -0.794 8.172 2.865 31 HB2 LEU 5 2HB LEU 5 1.800 9.059 1.806 32 HB3 LEU 5 3HB LEU 5 0.407 9.965 1.219 33 HG LEU 5 HG LEU 5 -0.072 9.960 3.889 34 HD11 LEU 5 1HD1 LEU 5 1.806 9.081 4.819 35 HD12 LEU 5 2HD1 LEU 5 2.327 10.760 4.683 36 HD13 LEU 5 3HD1 LEU 5 2.840 9.577 3.480 37 HD21 LEU 5 3HD2 LEU 5 1.532 11.907 2.241 38 HD22 LEU 5 1HD2 LEU 5 0.899 12.259 3.850 39 HD23 LEU 5 2HD2 LEU 5 -0.210 11.915 2.522 40 H THR 6 H THR 6 0.737 6.846 0.012 41 HA THR 6 HA THR 6 -0.981 7.899 -1.942 42 HB THR 6 HB THR 6 -0.336 5.687 -3.181 43 HG1 THR 6 HG1 THR 6 1.621 4.810 -2.242 44 HG21 THR 6 3HG2 THR 6 1.887 7.553 -2.368 45 HG22 THR 6 1HG2 THR 6 0.622 7.996 -3.512 46 HG23 THR 6 2HG2 THR 6 1.719 6.667 -3.883 47 H LEU 7 H LEU 7 -1.307 5.175 0.232 48 HA LEU 7 HA LEU 7 -3.453 3.879 -1.053 49 HB2 LEU 7 2HB LEU 7 -2.018 2.943 0.772 50 HB3 LEU 7 3HB LEU 7 -2.902 3.961 1.907 51 HG LEU 7 HG LEU 7 -4.955 2.750 1.432 52 HD11 LEU 7 1HD1 LEU 7 -4.608 2.197 -0.887 53 HD12 LEU 7 2HD1 LEU 7 -4.886 0.717 0.030 54 HD13 LEU 7 3HD1 LEU 7 -3.252 1.149 -0.472 55 HD21 LEU 7 3HD2 LEU 7 -4.465 0.866 2.677 56 HD22 LEU 7 1HD2 LEU 7 -3.113 1.930 3.069 57 HD23 LEU 7 2HD2 LEU 7 -2.900 0.628 1.898 58 H ASN 8 H ASN 8 -3.448 6.165 1.683 59 HA ASN 8 HA ASN 8 -6.218 6.359 1.977 60 HB2 ASN 8 2HB ASN 8 -4.693 7.205 3.671 61 HB3 ASN 8 3HB ASN 8 -4.077 8.418 2.552 62 HD21 ASN 8 1HD2 ASN 8 -5.151 10.296 2.299 63 HD22 ASN 8 2HD2 ASN 8 -6.593 10.714 3.154 64 H LEU 9 H LEU 9 -3.986 8.240 -0.028 65 HA LEU 9 HA LEU 9 -5.902 10.078 -0.995 66 HB2 LEU 9 2HB LEU 9 -3.253 9.990 -1.111 67 HB3 LEU 9 3HB LEU 9 -3.595 9.293 -2.694 68 HG LEU 9 HG LEU 9 -4.967 11.833 -2.025 69 HD11 LEU 9 1HD1 LEU 9 -2.867 13.027 -2.881 70 HD12 LEU 9 2HD1 LEU 9 -2.003 11.572 -2.388 71 HD13 LEU 9 3HD1 LEU 9 -2.898 12.513 -1.195 72 HD21 LEU 9 3HD2 LEU 9 -3.533 10.876 -4.499 73 HD22 LEU 9 1HD2 LEU 9 -4.616 12.262 -4.365 74 HD23 LEU 9 2HD2 LEU 9 -5.249 10.627 -4.172 75 H TYR 10 H TYR 10 -4.650 7.029 -2.306 76 HA TYR 10 HA TYR 10 -6.069 7.082 -4.728 77 HB2 TYR 10 2HB TYR 10 -4.153 5.555 -4.161 78 HB3 TYR 10 3HB TYR 10 -5.270 4.611 -3.180 79 HD1 TYR 10 HD1 TYR 10 -7.167 3.421 -4.282 80 HD2 TYR 10 HD2 TYR 10 -4.092 5.323 -6.525 81 HE1 TYR 10 HE1 TYR 10 -7.822 2.126 -6.267 82 HE2 TYR 10 HE2 TYR 10 -4.740 4.033 -8.516 83 HH TYR 10 HH TYR 10 -7.096 2.862 -9.265 84 H GLN 11 H GLN 11 -6.833 5.415 -1.672 85 HA GLN 11 HA GLN 11 -9.309 4.383 -2.470 86 HB2 GLN 11 2HB GLN 11 -8.103 3.627 -0.464 87 HB3 GLN 11 3HB GLN 11 -8.411 5.178 0.305 88 HG2 GLN 11 2HG GLN 11 -10.732 4.756 0.441 89 HG3 GLN 11 3HG GLN 11 -10.610 3.359 -0.627 90 HE21 GLN 11 1HE2 GLN 11 -10.643 4.431 2.556 91 HE22 GLN 11 2HE2 GLN 11 -10.172 2.958 3.327 92 H LYS 12 H LYS 12 -8.461 7.457 -0.946 93 HA LYS 12 HA LYS 12 -11.076 8.378 -0.486 94 HB2 LYS 12 2HB LYS 12 -9.082 9.397 0.532 95 HB3 LYS 12 3HB LYS 12 -8.572 9.980 -1.047 96 HG2 LYS 12 2HG LYS 12 -11.113 10.980 -0.843 97 HG3 LYS 12 3HG LYS 12 -10.522 11.079 0.818 98 HD2 LYS 12 2HD LYS 12 -9.982 13.131 -0.305 99 HD3 LYS 12 3HD LYS 12 -8.487 12.229 -0.043 100 HE2 LYS 12 2HE LYS 12 -9.344 11.341 -2.508 101 HE3 LYS 12 3HE LYS 12 -9.770 13.052 -2.526 102 HZ1 LYS 12 3HZ LYS 12 -7.653 13.589 -2.809 103 HZ2 LYS 12 1HZ LYS 12 -7.281 11.947 -2.976 104 HZ3 LYS 12 2HZ LYS 12 -7.171 12.689 -1.460 105 H TYR 13 H TYR 13 -8.895 8.823 -3.249 106 HA TYR 13 HA TYR 13 -10.614 10.496 -4.735 107 HB2 TYR 13 2HB TYR 13 -8.124 10.106 -5.101 108 HB3 TYR 13 3HB TYR 13 -8.575 8.613 -5.916 109 HD1 TYR 13 HD1 TYR 13 -9.573 12.221 -5.982 110 HD2 TYR 13 HD2 TYR 13 -8.687 8.707 -8.212 111 HE1 TYR 13 HE1 TYR 13 -9.907 13.471 -8.073 112 HE2 TYR 13 HE2 TYR 13 -9.018 9.948 -10.310 113 HH TYR 13 HH TYR 13 -10.029 11.893 -11.158 114 H GLU 14 H GLU 14 -10.224 6.995 -4.590 115 HA GLU 14 HA GLU 14 -12.018 6.460 -6.751 116 HB2 GLU 14 2HB GLU 14 -10.139 4.987 -5.434 117 HB3 GLU 14 3HB GLU 14 -11.622 4.343 -4.743 118 HG2 GLU 14 2HG GLU 14 -11.996 4.528 -7.540 119 HG3 GLU 14 3HG GLU 14 -10.429 3.773 -7.255 120 H LYS 15 H LYS 15 -12.347 6.996 -3.344 121 HA LYS 15 HA LYS 15 -14.993 5.864 -3.163 122 HB2 LYS 15 2HB LYS 15 -13.344 5.958 -1.256 123 HB3 LYS 15 3HB LYS 15 -13.621 7.693 -1.189 124 HG2 LYS 15 2HG LYS 15 -15.313 7.312 0.183 125 HG3 LYS 15 3HG LYS 15 -16.161 6.518 -1.146 126 HD2 LYS 15 2HD LYS 15 -14.685 4.465 -0.451 127 HD3 LYS 15 3HD LYS 15 -14.581 5.323 1.088 128 HE2 LYS 15 2HE LYS 15 -17.280 5.412 0.335 129 HE3 LYS 15 3HE LYS 15 -16.743 3.766 0.003 130 HZ1 LYS 15 3HZ LYS 15 -15.683 4.372 2.455 131 HZ2 LYS 15 1HZ LYS 15 -17.026 3.388 2.157 132 HZ3 LYS 15 2HZ LYS 15 -17.241 5.028 2.508 133 H LEU 16 H LEU 16 -13.565 9.068 -3.484 134 HA LEU 16 HA LEU 16 -15.962 10.532 -3.117 135 HB2 LEU 16 2HB LEU 16 -13.345 11.186 -4.441 136 HB3 LEU 16 3HB LEU 16 -14.671 12.343 -4.347 137 HG LEU 16 HG LEU 16 -13.362 11.090 -1.938 138 HD11 LEU 16 1HD1 LEU 16 -11.960 12.646 -3.511 139 HD12 LEU 16 2HD1 LEU 16 -11.914 12.857 -1.761 140 HD13 LEU 16 3HD1 LEU 16 -12.914 13.920 -2.750 141 HD21 LEU 16 3HD2 LEU 16 -15.454 11.829 -1.264 142 HD22 LEU 16 1HD2 LEU 16 -15.436 13.205 -2.368 143 HD23 LEU 16 2HD2 LEU 16 -14.422 13.219 -0.925 144 H THR 17 H THR 17 -14.676 8.747 -5.760 145 HA THR 17 HA THR 17 -15.484 8.270 -7.835 146 HB THR 17 HB THR 17 -18.026 9.758 -7.356 147 HG1 THR 17 HG1 THR 17 -18.382 8.700 -5.568 148 HG21 THR 17 3HG2 THR 17 -18.867 8.329 -8.880 149 HG22 THR 17 1HG2 THR 17 -18.031 6.941 -8.184 150 HG23 THR 17 2HG2 THR 17 -17.177 8.025 -9.282 151 H ALA 18 H ALA 18 -14.221 10.923 -7.114 152 HA ALA 18 HA ALA 18 -13.700 12.912 -8.101 153 HB1 ALA 18 1HB ALA 18 -13.069 11.208 -9.855 154 HB2 ALA 18 2HB ALA 18 -14.581 11.616 -10.667 155 HB3 ALA 18 3HB ALA 18 -13.343 12.850 -10.436 Start of MODEL 18 1 H1 VAL 1 H VAL 1 2.746 2.279 -5.664 2 HA VAL 1 HA VAL 1 1.325 3.481 -4.056 3 HB VAL 1 HB VAL 1 -0.189 0.866 -4.017 4 HG11 VAL 1 1HG1 VAL 1 0.035 2.963 -2.090 5 HG12 VAL 1 2HG1 VAL 1 -1.608 2.936 -2.733 6 HG13 VAL 1 3HG1 VAL 1 -0.917 1.481 -2.012 7 HG21 VAL 1 3HG2 VAL 1 -0.575 3.403 -5.469 8 HG22 VAL 1 1HG2 VAL 1 -1.110 1.770 -5.869 9 HG23 VAL 1 2HG2 VAL 1 -2.011 2.732 -4.697 10 H ALA 2 H ALA 2 3.495 3.265 -3.208 11 HA ALA 2 HA ALA 2 3.947 0.956 -1.465 12 HB1 ALA 2 1HB ALA 2 5.788 1.483 -2.909 13 HB2 ALA 2 2HB ALA 2 5.794 3.161 -2.364 14 HB3 ALA 2 3HB ALA 2 6.246 1.871 -1.251 15 H PHE 3 H PHE 3 4.487 4.477 -1.219 16 HA PHE 3 HA PHE 3 4.634 4.579 1.559 17 HB2 PHE 3 2HB PHE 3 4.071 6.572 -0.585 18 HB3 PHE 3 3HB PHE 3 3.742 7.037 1.080 19 HD1 PHE 3 HD1 PHE 3 6.455 5.284 -0.795 20 HD2 PHE 3 HD2 PHE 3 5.409 8.203 2.120 21 HE1 PHE 3 HE1 PHE 3 8.836 5.818 -0.481 22 HE2 PHE 3 HE2 PHE 3 7.788 8.742 2.439 23 HZ PHE 3 HZ PHE 3 9.506 7.550 1.137 24 H ALA 4 H ALA 4 3.050 5.749 2.996 25 HA ALA 4 HA ALA 4 0.482 4.427 2.782 26 HB1 ALA 4 1HB ALA 4 1.906 4.681 4.909 27 HB2 ALA 4 2HB ALA 4 1.252 6.318 4.976 28 HB3 ALA 4 3HB ALA 4 0.164 4.931 5.033 29 H LEU 5 H LEU 5 1.810 7.628 2.413 30 HA LEU 5 HA LEU 5 -0.512 9.162 2.661 31 HB2 LEU 5 2HB LEU 5 2.126 9.485 1.372 32 HB3 LEU 5 3HB LEU 5 0.840 10.541 0.791 33 HG LEU 5 HG LEU 5 0.514 11.378 3.081 34 HD11 LEU 5 1HD1 LEU 5 2.597 10.796 4.595 35 HD12 LEU 5 2HD1 LEU 5 2.553 9.298 3.667 36 HD13 LEU 5 3HD1 LEU 5 1.143 9.798 4.600 37 HD21 LEU 5 3HD2 LEU 5 1.872 12.842 1.990 38 HD22 LEU 5 1HD2 LEU 5 3.092 11.620 1.631 39 HD23 LEU 5 2HD2 LEU 5 2.991 12.316 3.249 40 H THR 6 H THR 6 0.991 7.894 -0.315 41 HA THR 6 HA THR 6 -1.013 8.700 -2.082 42 HB THR 6 HB THR 6 1.074 7.976 -2.987 43 HG1 THR 6 HG1 THR 6 -0.375 7.469 -4.508 44 HG21 THR 6 3HG2 THR 6 1.689 5.517 -2.886 45 HG22 THR 6 1HG2 THR 6 0.480 5.363 -1.612 46 HG23 THR 6 2HG2 THR 6 1.871 6.423 -1.384 47 H LEU 7 H LEU 7 -0.898 6.047 0.145 48 HA LEU 7 HA LEU 7 -2.858 4.396 -1.044 49 HB2 LEU 7 2HB LEU 7 -1.208 4.266 1.167 50 HB3 LEU 7 3HB LEU 7 -2.825 4.334 1.864 51 HG LEU 7 HG LEU 7 -2.216 2.356 -0.295 52 HD11 LEU 7 1HD1 LEU 7 -1.832 0.804 1.794 53 HD12 LEU 7 2HD1 LEU 7 -1.258 2.305 2.520 54 HD13 LEU 7 3HD1 LEU 7 -0.497 1.688 1.054 55 HD21 LEU 7 3HD2 LEU 7 -4.346 2.912 1.610 56 HD22 LEU 7 1HD2 LEU 7 -3.830 1.226 1.625 57 HD23 LEU 7 2HD2 LEU 7 -4.375 1.968 0.120 58 H ASN 8 H ASN 8 -3.092 6.798 1.577 59 HA ASN 8 HA ASN 8 -5.874 6.591 1.930 60 HB2 ASN 8 2HB ASN 8 -4.448 7.628 3.611 61 HB3 ASN 8 3HB ASN 8 -4.018 8.915 2.488 62 HD21 ASN 8 1HD2 ASN 8 -6.778 7.427 4.116 63 HD22 ASN 8 2HD2 ASN 8 -7.697 8.882 4.268 64 H LEU 9 H LEU 9 -3.916 8.764 -0.069 65 HA LEU 9 HA LEU 9 -6.028 10.358 -1.023 66 HB2 LEU 9 2HB LEU 9 -3.218 9.972 -1.585 67 HB3 LEU 9 3HB LEU 9 -4.137 10.247 -3.064 68 HG LEU 9 HG LEU 9 -4.483 12.105 -0.750 69 HD11 LEU 9 1HD1 LEU 9 -2.214 12.185 -2.733 70 HD12 LEU 9 2HD1 LEU 9 -2.081 11.952 -0.990 71 HD13 LEU 9 3HD1 LEU 9 -2.653 13.491 -1.632 72 HD21 LEU 9 3HD2 LEU 9 -4.387 13.465 -3.169 73 HD22 LEU 9 1HD2 LEU 9 -5.833 13.022 -2.261 74 HD23 LEU 9 2HD2 LEU 9 -5.235 11.962 -3.539 75 H TYR 10 H TYR 10 -4.498 7.451 -2.371 76 HA TYR 10 HA TYR 10 -5.969 7.328 -4.748 77 HB2 TYR 10 2HB TYR 10 -3.912 5.974 -4.116 78 HB3 TYR 10 3HB TYR 10 -4.993 4.922 -3.209 79 HD1 TYR 10 HD2 TYR 10 -4.400 6.284 -6.622 80 HD2 TYR 10 HD1 TYR 10 -6.086 3.158 -4.278 81 HE1 TYR 10 HE2 TYR 10 -4.869 5.008 -8.671 82 HE2 TYR 10 HE1 TYR 10 -6.558 1.873 -6.321 83 HH TYR 10 HH TYR 10 -5.893 3.215 -9.531 84 H GLN 11 H GLN 11 -6.548 5.674 -1.646 85 HA GLN 11 HA GLN 11 -8.929 4.402 -2.382 86 HB2 GLN 11 2HB GLN 11 -7.369 4.308 -0.197 87 HB3 GLN 11 3HB GLN 11 -8.661 5.326 0.424 88 HG2 GLN 11 2HG GLN 11 -9.402 3.241 1.008 89 HG3 GLN 11 3HG GLN 11 -10.214 3.478 -0.539 90 HE21 GLN 11 1HE2 GLN 11 -10.225 1.026 -0.074 91 HE22 GLN 11 2HE2 GLN 11 -8.947 0.131 -0.816 92 H LYS 12 H LYS 12 -8.372 7.559 -0.870 93 HA LYS 12 HA LYS 12 -11.062 8.249 -0.466 94 HB2 LYS 12 2HB LYS 12 -9.155 9.442 0.558 95 HB3 LYS 12 3HB LYS 12 -8.722 10.084 -1.021 96 HG2 LYS 12 2HG LYS 12 -11.362 10.804 -0.768 97 HG3 LYS 12 3HG LYS 12 -10.737 10.979 0.874 98 HD2 LYS 12 2HD LYS 12 -10.373 13.067 -0.142 99 HD3 LYS 12 3HD LYS 12 -8.801 12.264 -0.176 100 HE2 LYS 12 2HE LYS 12 -8.761 12.189 -2.418 101 HE3 LYS 12 3HE LYS 12 -10.459 11.728 -2.525 102 HZ1 LYS 12 3HZ LYS 12 -10.420 13.811 -3.484 103 HZ2 LYS 12 1HZ LYS 12 -9.281 14.425 -2.394 104 HZ3 LYS 12 2HZ LYS 12 -10.877 14.172 -1.896 105 H TYR 13 H TYR 13 -8.895 8.839 -3.210 106 HA TYR 13 HA TYR 13 -10.752 10.341 -4.729 107 HB2 TYR 13 2HB TYR 13 -8.395 10.488 -5.226 108 HB3 TYR 13 3HB TYR 13 -8.311 8.763 -5.562 109 HD1 TYR 13 HD1 TYR 13 -9.173 7.857 -7.650 110 HD2 TYR 13 HD2 TYR 13 -9.340 12.031 -6.842 111 HE1 TYR 13 HE1 TYR 13 -9.641 8.292 -10.026 112 HE2 TYR 13 HE2 TYR 13 -9.810 12.477 -9.215 113 HH TYR 13 HH TYR 13 -10.059 11.606 -11.238 114 H GLU 14 H GLU 14 -10.012 6.904 -4.529 115 HA GLU 14 HA GLU 14 -11.672 6.161 -6.736 116 HB2 GLU 14 2HB GLU 14 -9.691 4.900 -5.399 117 HB3 GLU 14 3HB GLU 14 -11.091 4.155 -4.639 118 HG2 GLU 14 2HG GLU 14 -11.876 3.815 -7.108 119 HG3 GLU 14 3HG GLU 14 -10.159 4.002 -7.462 120 H LYS 15 H LYS 15 -12.163 6.701 -3.347 121 HA LYS 15 HA LYS 15 -14.695 5.322 -3.239 122 HB2 LYS 15 2HB LYS 15 -13.078 5.636 -1.292 123 HB3 LYS 15 3HB LYS 15 -13.636 7.302 -1.227 124 HG2 LYS 15 2HG LYS 15 -15.836 6.640 -0.662 125 HG3 LYS 15 3HG LYS 15 -15.496 4.949 -1.037 126 HD2 LYS 15 2HD LYS 15 -15.414 5.034 1.296 127 HD3 LYS 15 3HD LYS 15 -13.718 5.109 0.812 128 HE2 LYS 15 2HE LYS 15 -13.675 7.489 1.140 129 HE3 LYS 15 3HE LYS 15 -15.412 7.523 1.435 130 HZ1 LYS 15 3HZ LYS 15 -13.433 7.263 3.319 131 HZ2 LYS 15 1HZ LYS 15 -14.101 5.714 3.194 132 HZ3 LYS 15 2HZ LYS 15 -15.091 7.035 3.561 133 H LEU 16 H LEU 16 -13.577 8.668 -3.441 134 HA LEU 16 HA LEU 16 -16.140 9.858 -3.231 135 HB2 LEU 16 2HB LEU 16 -13.516 10.824 -4.332 136 HB3 LEU 16 3HB LEU 16 -14.963 11.830 -4.322 137 HG LEU 16 HG LEU 16 -13.626 10.685 -1.870 138 HD11 LEU 16 1HD1 LEU 16 -12.535 12.603 -3.335 139 HD12 LEU 16 2HD1 LEU 16 -12.509 12.644 -1.572 140 HD13 LEU 16 3HD1 LEU 16 -13.703 13.592 -2.458 141 HD21 LEU 16 3HD2 LEU 16 -15.222 12.799 -1.129 142 HD22 LEU 16 1HD2 LEU 16 -15.613 11.090 -0.938 143 HD23 LEU 16 2HD2 LEU 16 -16.192 11.974 -2.350 144 H THR 17 H THR 17 -14.475 8.293 -5.799 145 HA THR 17 HA THR 17 -15.068 7.790 -7.939 146 HB THR 17 HB THR 17 -17.787 8.990 -7.523 147 HG1 THR 17 HG1 THR 17 -18.319 6.878 -6.576 148 HG21 THR 17 3HG2 THR 17 -17.310 6.321 -8.725 149 HG22 THR 17 1HG2 THR 17 -16.758 7.724 -9.639 150 HG23 THR 17 2HG2 THR 17 -18.456 7.580 -9.183 151 H ALA 18 H ALA 18 -14.153 10.541 -7.071 152 HA ALA 18 HA ALA 18 -13.773 12.600 -7.975 153 HB1 ALA 18 1HB ALA 18 -12.988 12.547 -10.113 154 HB2 ALA 18 2HB ALA 18 -13.048 10.814 -9.791 155 HB3 ALA 18 3HB ALA 18 -14.342 11.586 -10.707 Start of MODEL 19 1 H1 VAL 1 H VAL 1 2.692 0.408 -5.862 2 HA VAL 1 HA VAL 1 1.482 1.384 -3.853 3 HB VAL 1 HB VAL 1 0.357 -0.746 -3.326 4 HG11 VAL 1 1HG1 VAL 1 2.354 -2.174 -3.836 5 HG12 VAL 1 2HG1 VAL 1 3.018 -1.688 -2.275 6 HG13 VAL 1 3HG1 VAL 1 1.504 -2.590 -2.348 7 HG21 VAL 1 3HG2 VAL 1 0.105 0.036 -1.260 8 HG22 VAL 1 1HG2 VAL 1 1.725 -0.497 -0.813 9 HG23 VAL 1 2HG2 VAL 1 1.488 1.094 -1.536 10 H ALA 2 H ALA 2 2.810 2.445 -2.469 11 HA ALA 2 HA ALA 2 5.406 1.338 -1.778 12 HB1 ALA 2 1HB ALA 2 6.525 3.496 -2.538 13 HB2 ALA 2 2HB ALA 2 6.069 2.343 -3.793 14 HB3 ALA 2 3HB ALA 2 5.076 3.772 -3.506 15 H PHE 3 H PHE 3 3.993 4.611 -1.823 16 HA PHE 3 HA PHE 3 4.771 5.030 0.921 17 HB2 PHE 3 2HB PHE 3 4.048 6.673 -1.321 18 HB3 PHE 3 3HB PHE 3 3.064 7.118 0.070 19 HD1 PHE 3 HD1 PHE 3 6.469 6.917 -1.266 20 HD2 PHE 3 HD2 PHE 3 4.041 8.131 2.013 21 HE1 PHE 3 HE1 PHE 3 8.351 8.216 -0.358 22 HE2 PHE 3 HE2 PHE 3 5.919 9.433 2.925 23 HZ PHE 3 HZ PHE 3 8.077 9.477 1.740 24 H ALA 4 H ALA 4 3.248 5.785 2.566 25 HA ALA 4 HA ALA 4 0.889 4.100 2.609 26 HB1 ALA 4 1HB ALA 4 1.075 5.766 4.919 27 HB2 ALA 4 2HB ALA 4 1.303 4.022 4.786 28 HB3 ALA 4 3HB ALA 4 2.670 5.110 4.549 29 H LEU 5 H LEU 5 1.694 7.505 2.407 30 HA LEU 5 HA LEU 5 -0.908 8.512 2.911 31 HB2 LEU 5 2HB LEU 5 1.095 9.888 3.109 32 HB3 LEU 5 3HB LEU 5 1.386 9.728 1.378 33 HG LEU 5 HG LEU 5 -1.231 10.862 2.081 34 HD11 LEU 5 1HD1 LEU 5 1.063 12.730 2.379 35 HD12 LEU 5 2HD1 LEU 5 0.592 11.744 3.763 36 HD13 LEU 5 3HD1 LEU 5 -0.576 12.837 3.021 37 HD21 LEU 5 3HD2 LEU 5 -1.028 11.593 -0.004 38 HD22 LEU 5 1HD2 LEU 5 0.532 10.776 -0.105 39 HD23 LEU 5 2HD2 LEU 5 0.452 12.464 0.401 40 H THR 6 H THR 6 0.775 7.473 0.006 41 HA THR 6 HA THR 6 -1.032 8.474 -1.898 42 HB THR 6 HB THR 6 -0.151 6.466 -3.295 43 HG1 THR 6 HG1 THR 6 0.598 5.394 -1.280 44 HG21 THR 6 3HG2 THR 6 1.995 8.310 -2.294 45 HG22 THR 6 1HG2 THR 6 0.639 8.923 -3.239 46 HG23 THR 6 2HG2 THR 6 1.720 7.713 -3.930 47 H LEU 7 H LEU 7 -1.119 5.640 0.134 48 HA LEU 7 HA LEU 7 -3.084 4.182 -1.270 49 HB2 LEU 7 2HB LEU 7 -1.531 3.740 0.928 50 HB3 LEU 7 3HB LEU 7 -3.126 3.937 1.651 51 HG LEU 7 HG LEU 7 -3.845 2.170 -0.129 52 HD11 LEU 7 1HD1 LEU 7 -2.215 1.412 -1.429 53 HD12 LEU 7 2HD1 LEU 7 -1.494 0.672 0.001 54 HD13 LEU 7 3HD1 LEU 7 -0.993 2.286 -0.505 55 HD21 LEU 7 3HD2 LEU 7 -2.130 1.121 2.089 56 HD22 LEU 7 1HD2 LEU 7 -3.679 0.522 1.495 57 HD23 LEU 7 2HD2 LEU 7 -3.613 2.011 2.439 58 H ASN 8 H ASN 8 -3.419 6.186 1.666 59 HA ASN 8 HA ASN 8 -6.187 6.115 1.843 60 HB2 ASN 8 2HB ASN 8 -4.056 7.921 2.844 61 HB3 ASN 8 3HB ASN 8 -5.696 8.563 2.852 62 HD21 ASN 8 1HD2 ASN 8 -3.642 7.448 4.890 63 HD22 ASN 8 2HD2 ASN 8 -4.621 6.451 5.906 64 H LEU 9 H LEU 9 -4.104 8.313 0.017 65 HA LEU 9 HA LEU 9 -6.169 10.031 -0.876 66 HB2 LEU 9 2HB LEU 9 -3.721 10.541 -0.868 67 HB3 LEU 9 3HB LEU 9 -3.548 9.455 -2.245 68 HG LEU 9 HG LEU 9 -5.561 11.510 -2.689 69 HD11 LEU 9 1HD1 LEU 9 -4.201 13.420 -2.725 70 HD12 LEU 9 2HD1 LEU 9 -2.728 12.482 -2.481 71 HD13 LEU 9 3HD1 LEU 9 -3.885 12.666 -1.163 72 HD21 LEU 9 3HD2 LEU 9 -4.893 11.197 -4.792 73 HD22 LEU 9 1HD2 LEU 9 -3.896 9.881 -4.172 74 HD23 LEU 9 2HD2 LEU 9 -3.202 11.489 -4.383 75 H TYR 10 H TYR 10 -4.713 7.108 -2.210 76 HA TYR 10 HA TYR 10 -5.975 7.200 -4.730 77 HB2 TYR 10 2HB TYR 10 -4.021 5.754 -4.151 78 HB3 TYR 10 3HB TYR 10 -5.103 4.737 -3.205 79 HD1 TYR 10 HD1 TYR 10 -4.261 5.860 -6.617 80 HD2 TYR 10 HD2 TYR 10 -6.542 3.150 -4.259 81 HE1 TYR 10 HE1 TYR 10 -4.792 4.559 -8.636 82 HE2 TYR 10 HE2 TYR 10 -7.078 1.841 -6.271 83 HH TYR 10 HH TYR 10 -5.665 1.644 -8.769 84 H GLN 11 H GLN 11 -6.814 5.363 -1.792 85 HA GLN 11 HA GLN 11 -9.215 4.293 -2.795 86 HB2 GLN 11 2HB GLN 11 -9.751 3.785 -0.458 87 HB3 GLN 11 3HB GLN 11 -8.086 3.366 -0.836 88 HG2 GLN 11 2HG GLN 11 -7.382 5.521 0.188 89 HG3 GLN 11 3HG GLN 11 -9.053 5.769 0.691 90 HE21 GLN 11 1HE2 GLN 11 -9.715 4.898 2.544 91 HE22 GLN 11 2HE2 GLN 11 -8.808 3.784 3.502 92 H LYS 12 H LYS 12 -8.501 7.274 -1.056 93 HA LYS 12 HA LYS 12 -11.169 8.058 -0.579 94 HB2 LYS 12 2HB LYS 12 -9.214 9.038 0.577 95 HB3 LYS 12 3HB LYS 12 -8.725 9.804 -0.929 96 HG2 LYS 12 2HG LYS 12 -11.289 10.679 -0.683 97 HG3 LYS 12 3HG LYS 12 -10.777 10.584 1.004 98 HD2 LYS 12 2HD LYS 12 -10.263 12.778 0.217 99 HD3 LYS 12 3HD LYS 12 -8.740 11.898 0.367 100 HE2 LYS 12 2HE LYS 12 -8.328 12.011 -1.833 101 HE3 LYS 12 3HE LYS 12 -9.998 11.638 -2.258 102 HZ1 LYS 12 3HZ LYS 12 -10.221 14.126 -1.283 103 HZ2 LYS 12 1HZ LYS 12 -10.035 13.761 -2.924 104 HZ3 LYS 12 2HZ LYS 12 -8.690 14.201 -1.998 105 H TYR 13 H TYR 13 -8.924 8.769 -3.227 106 HA TYR 13 HA TYR 13 -10.661 10.514 -4.623 107 HB2 TYR 13 2HB TYR 13 -8.122 10.212 -4.903 108 HB3 TYR 13 3HB TYR 13 -8.525 8.842 -5.932 109 HD1 TYR 13 HD1 TYR 13 -9.716 12.371 -5.542 110 HD2 TYR 13 HD2 TYR 13 -8.425 9.295 -8.182 111 HE1 TYR 13 HE1 TYR 13 -10.004 13.897 -7.449 112 HE2 TYR 13 HE2 TYR 13 -8.708 10.813 -10.097 113 HH TYR 13 HH TYR 13 -8.957 14.058 -9.851 114 H GLU 14 H GLU 14 -10.093 7.035 -4.780 115 HA GLU 14 HA GLU 14 -11.791 6.617 -7.043 116 HB2 GLU 14 2HB GLU 14 -9.881 5.120 -5.784 117 HB3 GLU 14 3HB GLU 14 -11.356 4.336 -5.237 118 HG2 GLU 14 2HG GLU 14 -12.058 4.047 -7.565 119 HG3 GLU 14 3HG GLU 14 -10.560 4.806 -8.101 120 H LYS 15 H LYS 15 -12.240 6.768 -3.603 121 HA LYS 15 HA LYS 15 -14.829 5.507 -3.622 122 HB2 LYS 15 2HB LYS 15 -13.311 5.452 -1.649 123 HB3 LYS 15 3HB LYS 15 -13.537 7.186 -1.464 124 HG2 LYS 15 2HG LYS 15 -15.887 6.876 -1.019 125 HG3 LYS 15 3HG LYS 15 -15.745 5.143 -1.325 126 HD2 LYS 15 2HD LYS 15 -14.434 4.810 0.612 127 HD3 LYS 15 3HD LYS 15 -14.151 6.541 0.810 128 HE2 LYS 15 2HE LYS 15 -16.728 6.680 1.047 129 HE3 LYS 15 3HE LYS 15 -16.626 4.949 1.367 130 HZ1 LYS 15 3HZ LYS 15 -15.754 7.194 3.002 131 HZ2 LYS 15 1HZ LYS 15 -14.754 5.829 3.011 132 HZ3 LYS 15 2HZ LYS 15 -16.377 5.692 3.468 133 H LEU 16 H LEU 16 -13.580 8.808 -3.532 134 HA LEU 16 HA LEU 16 -16.087 10.078 -3.165 135 HB2 LEU 16 2HB LEU 16 -13.440 11.029 -4.224 136 HB3 LEU 16 3HB LEU 16 -14.843 12.089 -4.103 137 HG LEU 16 HG LEU 16 -13.641 10.649 -1.745 138 HD11 LEU 16 1HD1 LEU 16 -13.243 13.558 -2.293 139 HD12 LEU 16 2HD1 LEU 16 -12.159 12.366 -3.008 140 HD13 LEU 16 3HD1 LEU 16 -12.318 12.474 -1.255 141 HD21 LEU 16 3HD2 LEU 16 -16.006 12.231 -2.167 142 HD22 LEU 16 1HD2 LEU 16 -14.937 13.013 -1.002 143 HD23 LEU 16 2HD2 LEU 16 -15.482 11.358 -0.726 144 H THR 17 H THR 17 -14.537 8.677 -5.892 145 HA THR 17 HA THR 17 -15.188 8.392 -8.056 146 HB THR 17 HB THR 17 -17.838 9.683 -7.590 147 HG1 THR 17 HG1 THR 17 -18.552 7.912 -6.421 148 HG21 THR 17 3HG2 THR 17 -18.608 7.788 -8.943 149 HG22 THR 17 1HG2 THR 17 -16.970 7.137 -8.966 150 HG23 THR 17 2HG2 THR 17 -17.319 8.674 -9.757 151 H ALA 18 H ALA 18 -14.134 11.012 -6.968 152 HA ALA 18 HA ALA 18 -13.672 13.124 -7.697 153 HB1 ALA 18 1HB ALA 18 -13.510 11.348 -9.903 154 HB2 ALA 18 2HB ALA 18 -14.176 12.877 -10.480 155 HB3 ALA 18 3HB ALA 18 -12.629 12.852 -9.633 Start of MODEL 20 1 H1 VAL 1 H VAL 1 4.100 -1.063 -4.562 2 HA VAL 1 HA VAL 1 4.105 1.024 -3.634 3 HB VAL 1 HB VAL 1 1.676 0.627 -3.872 4 HG11 VAL 1 1HG1 VAL 1 0.427 -0.516 -2.397 5 HG12 VAL 1 2HG1 VAL 1 1.971 -1.177 -1.854 6 HG13 VAL 1 3HG1 VAL 1 1.248 0.190 -1.005 7 HG21 VAL 1 3HG2 VAL 1 1.081 2.551 -2.776 8 HG22 VAL 1 1HG2 VAL 1 1.973 2.125 -1.315 9 HG23 VAL 1 2HG2 VAL 1 2.838 2.699 -2.740 10 H ALA 2 H ALA 2 5.050 2.103 -1.986 11 HA ALA 2 HA ALA 2 5.414 0.637 0.546 12 HB1 ALA 2 1HB ALA 2 7.344 1.872 -1.244 13 HB2 ALA 2 2HB ALA 2 7.505 2.426 0.424 14 HB3 ALA 2 3HB ALA 2 7.589 0.703 0.054 15 H PHE 3 H PHE 3 4.712 3.689 -0.992 16 HA PHE 3 HA PHE 3 4.703 5.180 1.478 17 HB2 PHE 3 2HB PHE 3 4.453 5.771 -1.374 18 HB3 PHE 3 3HB PHE 3 3.352 6.719 -0.380 19 HD1 PHE 3 HD2 PHE 3 6.864 5.540 0.078 20 HD2 PHE 3 HD1 PHE 3 4.172 8.834 -0.061 21 HE1 PHE 3 HE2 PHE 3 8.706 7.066 0.653 22 HE2 PHE 3 HE1 PHE 3 6.010 10.365 0.512 23 HZ PHE 3 HZ PHE 3 8.281 9.482 0.871 24 H ALA 4 H ALA 4 3.001 5.642 2.754 25 HA ALA 4 HA ALA 4 0.521 4.221 2.257 26 HB1 ALA 4 1HB ALA 4 1.930 5.211 4.573 27 HB2 ALA 4 2HB ALA 4 0.230 5.681 4.607 28 HB3 ALA 4 3HB ALA 4 0.672 3.980 4.461 29 H LEU 5 H LEU 5 1.724 7.500 2.281 30 HA LEU 5 HA LEU 5 -0.619 8.957 2.478 31 HB2 LEU 5 2HB LEU 5 2.031 9.388 1.249 32 HB3 LEU 5 3HB LEU 5 0.734 10.445 0.695 33 HG LEU 5 HG LEU 5 0.674 10.392 3.537 34 HD11 LEU 5 1HD1 LEU 5 2.845 11.153 4.143 35 HD12 LEU 5 2HD1 LEU 5 3.383 11.147 2.464 36 HD13 LEU 5 3HD1 LEU 5 3.043 9.624 3.286 37 HD21 LEU 5 3HD2 LEU 5 0.924 12.756 3.301 38 HD22 LEU 5 1HD2 LEU 5 -0.075 12.183 1.965 39 HD23 LEU 5 2HD2 LEU 5 1.623 12.577 1.691 40 H THR 6 H THR 6 0.917 7.700 -0.478 41 HA THR 6 HA THR 6 -0.989 8.607 -2.301 42 HB THR 6 HB THR 6 1.138 7.740 -3.069 43 HG1 THR 6 HG1 THR 6 0.305 6.836 -4.848 44 HG21 THR 6 3HG2 THR 6 1.598 5.311 -3.044 45 HG22 THR 6 1HG2 THR 6 0.150 5.067 -2.067 46 HG23 THR 6 2HG2 THR 6 1.504 5.995 -1.422 47 H LEU 7 H LEU 7 -1.057 5.918 -0.104 48 HA LEU 7 HA LEU 7 -3.097 4.412 -1.357 49 HB2 LEU 7 2HB LEU 7 -1.503 4.205 0.942 50 HB3 LEU 7 3HB LEU 7 -3.172 4.181 1.508 51 HG LEU 7 HG LEU 7 -2.268 2.357 -0.693 52 HD11 LEU 7 1HD1 LEU 7 -1.628 0.690 0.851 53 HD12 LEU 7 2HD1 LEU 7 -2.193 1.639 2.226 54 HD13 LEU 7 3HD1 LEU 7 -0.766 2.153 1.326 55 HD21 LEU 7 3HD2 LEU 7 -4.686 2.680 -0.206 56 HD22 LEU 7 1HD2 LEU 7 -4.398 2.062 1.420 57 HD23 LEU 7 2HD2 LEU 7 -4.129 1.022 0.021 58 H ASN 8 H ASN 8 -3.213 6.726 1.351 59 HA ASN 8 HA ASN 8 -5.992 6.676 1.702 60 HB2 ASN 8 2HB ASN 8 -3.787 8.515 2.478 61 HB3 ASN 8 3HB ASN 8 -5.428 9.150 2.559 62 HD21 ASN 8 1HD2 ASN 8 -3.531 6.312 3.508 63 HD22 ASN 8 2HD2 ASN 8 -4.321 6.078 5.026 64 H LEU 9 H LEU 9 -3.940 8.678 -0.361 65 HA LEU 9 HA LEU 9 -5.971 10.425 -1.258 66 HB2 LEU 9 2HB LEU 9 -3.194 9.889 -1.849 67 HB3 LEU 9 3HB LEU 9 -4.109 10.208 -3.322 68 HG LEU 9 HG LEU 9 -4.531 12.123 -1.119 69 HD11 LEU 9 1HD1 LEU 9 -2.295 12.166 -0.689 70 HD12 LEU 9 2HD1 LEU 9 -2.346 13.271 -2.062 71 HD13 LEU 9 3HD1 LEU 9 -1.858 11.593 -2.299 72 HD21 LEU 9 3HD2 LEU 9 -3.983 12.389 -4.074 73 HD22 LEU 9 1HD2 LEU 9 -4.413 13.709 -2.986 74 HD23 LEU 9 2HD2 LEU 9 -5.567 12.412 -3.299 75 H TYR 10 H TYR 10 -4.657 7.414 -2.590 76 HA TYR 10 HA TYR 10 -6.185 7.401 -4.954 77 HB2 TYR 10 2HB TYR 10 -4.178 5.983 -4.553 78 HB3 TYR 10 3HB TYR 10 -5.125 5.012 -3.431 79 HD1 TYR 10 HD1 TYR 10 -5.008 6.127 -6.980 80 HD2 TYR 10 HD2 TYR 10 -6.377 3.201 -4.212 81 HE1 TYR 10 HE1 TYR 10 -5.768 4.722 -8.851 82 HE2 TYR 10 HE2 TYR 10 -7.140 1.787 -6.074 83 HH TYR 10 HH TYR 10 -7.452 2.910 -9.225 84 H GLN 11 H GLN 11 -6.692 5.646 -1.892 85 HA GLN 11 HA GLN 11 -9.137 4.484 -2.548 86 HB2 GLN 11 2HB GLN 11 -7.572 4.150 -0.484 87 HB3 GLN 11 3HB GLN 11 -8.566 5.403 0.247 88 HG2 GLN 11 2HG GLN 11 -9.877 3.733 0.905 89 HG3 GLN 11 3HG GLN 11 -10.444 3.700 -0.764 90 HE21 GLN 11 1HE2 GLN 11 -10.525 1.736 -1.554 91 HE22 GLN 11 2HE2 GLN 11 -9.431 0.445 -1.207 92 H LYS 12 H LYS 12 -8.438 7.611 -1.041 93 HA LYS 12 HA LYS 12 -11.093 8.369 -0.528 94 HB2 LYS 12 2HB LYS 12 -9.120 9.498 0.439 95 HB3 LYS 12 3HB LYS 12 -8.724 10.144 -1.149 96 HG2 LYS 12 2HG LYS 12 -11.244 11.027 -0.926 97 HG3 LYS 12 3HG LYS 12 -10.792 10.979 0.779 98 HD2 LYS 12 2HD LYS 12 -10.228 13.145 0.031 99 HD3 LYS 12 3HD LYS 12 -8.703 12.259 0.111 100 HE2 LYS 12 2HE LYS 12 -8.336 12.600 -2.054 101 HE3 LYS 12 3HE LYS 12 -9.905 11.915 -2.472 102 HZ1 LYS 12 3HZ LYS 12 -10.299 13.989 -3.196 103 HZ2 LYS 12 1HZ LYS 12 -9.104 14.689 -2.224 104 HZ3 LYS 12 2HZ LYS 12 -10.618 14.320 -1.568 105 H TYR 13 H TYR 13 -8.982 9.101 -3.297 106 HA TYR 13 HA TYR 13 -10.824 10.628 -4.747 107 HB2 TYR 13 2HB TYR 13 -8.304 10.289 -5.156 108 HB3 TYR 13 3HB TYR 13 -8.775 8.849 -6.051 109 HD1 TYR 13 HD2 TYR 13 -10.033 9.043 -8.147 110 HD2 TYR 13 HD1 TYR 13 -8.713 12.495 -6.038 111 HE1 TYR 13 HE2 TYR 13 -10.435 10.414 -10.149 112 HE2 TYR 13 HE1 TYR 13 -9.113 13.875 -8.034 113 HH TYR 13 HH TYR 13 -10.230 13.896 -10.064 114 H GLU 14 H GLU 14 -10.264 7.147 -4.648 115 HA GLU 14 HA GLU 14 -12.091 6.546 -6.762 116 HB2 GLU 14 2HB GLU 14 -10.228 5.113 -5.128 117 HB3 GLU 14 3HB GLU 14 -11.780 4.289 -5.074 118 HG2 GLU 14 2HG GLU 14 -11.576 4.756 -7.719 119 HG3 GLU 14 3HG GLU 14 -9.874 4.597 -7.289 120 H LYS 15 H LYS 15 -12.341 6.994 -3.328 121 HA LYS 15 HA LYS 15 -14.917 5.742 -3.075 122 HB2 LYS 15 2HB LYS 15 -13.237 5.943 -1.213 123 HB3 LYS 15 3HB LYS 15 -13.589 7.665 -1.161 124 HG2 LYS 15 2HG LYS 15 -15.491 7.362 -0.032 125 HG3 LYS 15 3HG LYS 15 -15.966 5.975 -1.015 126 HD2 LYS 15 2HD LYS 15 -14.973 4.473 0.383 127 HD3 LYS 15 3HD LYS 15 -13.704 5.601 0.868 128 HE2 LYS 15 2HE LYS 15 -14.910 5.554 2.800 129 HE3 LYS 15 3HE LYS 15 -15.759 6.857 1.971 130 HZ1 LYS 15 3HZ LYS 15 -16.686 4.102 1.582 131 HZ2 LYS 15 1HZ LYS 15 -17.566 5.547 1.560 132 HZ3 LYS 15 2HZ LYS 15 -17.064 4.885 3.033 133 H LEU 16 H LEU 16 -13.696 8.998 -3.557 134 HA LEU 16 HA LEU 16 -16.135 10.357 -3.080 135 HB2 LEU 16 2HB LEU 16 -13.650 11.084 -4.605 136 HB3 LEU 16 3HB LEU 16 -15.024 12.177 -4.462 137 HG LEU 16 HG LEU 16 -13.443 11.098 -2.130 138 HD11 LEU 16 1HD1 LEU 16 -13.154 13.555 -3.793 139 HD12 LEU 16 2HD1 LEU 16 -11.914 12.507 -3.105 140 HD13 LEU 16 3HD1 LEU 16 -12.797 13.627 -2.067 141 HD21 LEU 16 3HD2 LEU 16 -15.159 11.827 -0.923 142 HD22 LEU 16 1HD2 LEU 16 -15.959 12.475 -2.355 143 HD23 LEU 16 2HD2 LEU 16 -14.789 13.461 -1.477 144 H THR 17 H THR 17 -14.940 8.534 -5.740 145 HA THR 17 HA THR 17 -15.860 7.937 -7.735 146 HB THR 17 HB THR 17 -18.421 9.320 -6.985 147 HG1 THR 17 HG1 THR 17 -17.516 6.785 -6.036 148 HG21 THR 17 3HG2 THR 17 -17.544 7.330 -8.924 149 HG22 THR 17 1HG2 THR 17 -19.000 8.323 -8.906 150 HG23 THR 17 2HG2 THR 17 -18.953 6.811 -8.001 151 H ALA 18 H ALA 18 -14.690 10.675 -7.200 152 HA ALA 18 HA ALA 18 -14.340 12.647 -8.291 153 HB1 ALA 18 1HB ALA 18 -13.455 11.561 -10.095 154 HB2 ALA 18 2HB ALA 18 -14.944 10.681 -10.438 155 HB3 ALA 18 3HB ALA 18 -14.807 12.384 -10.872