Secondary structure calculation program - copyright by David Keith Smith, 1989
1i9zA.pdb
1I9Z HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 336
A A K K hydrogen bonding Ooi's
strk chain/ l amino u & S structure bridge dihedral angles donor acceptor donor acceptor N N
num seq.no t acids t S + patterns partners phi psi omega alpha kappa tco to/energy fr/energy to/energy fr/energy 8 14
1 A 534 TYR Y 0 0 999.9 129.2 -179.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 8
2 A 535 ASP D h > T - 0 0 -134.9 108.6 -179.8 -158.4 999.9 159.2 0 0.0 6 -2.1 0 0.0 0 0.0 5 17
3 A 536 PRO P H H > TS+ 0 0 -51.6 -40.3 -179.7 53.6 95.0 36.0 0 0.0 7 -2.3 0 0.0 0 0.0 6 20
4 A 537 ILE I H H > TS+ 0 0 -65.6 -41.4 179.9 50.0 108.1 26.2 0 0.0 8 -2.5 0 0.0 0 0.0 9 25
5 A 538 HIS H H H > TS+ 0 0 -62.2 -45.9 179.1 49.4 110.9 21.9 0 0.0 9 -2.4 0 0.0 0 0.0 8 28
6 A 539 GLU E H H X TS+ 0 0 -58.9 -45.7 178.9 51.9 109.8 23.0 2 -2.1 10 -1.9 0 0.0 0 0.0 8 21
7 A 540 TYR Y H H X TS+ 0 0 -56.2 -48.8 -179.1 50.8 109.1 20.7 3 -2.3 11 -2.2 0 0.0 0 0.0 8 27
8 A 541 VAL V H H X TS+ 0 0 -58.8 -48.6 179.5 49.7 108.3 21.4 4 -2.5 12 -3.1 0 0.0 0 0.0 11 31
9 A 542 ASN N H H X TS+ 0 0 -59.2 -33.3 -178.5 52.9 111.1 29.9 5 -2.4 13 -1.5 0 0.0 0 0.0 9 31
10 A 543 HIS H H H X TS+ 0 0 -67.7 -45.6 -179.2 39.0 114.3 21.7 6 -1.9 14 -0.5 0 0.0 0 0.0 8 23
11 A 544 GLU E H H X > TS+ 0 0 -69.5 -45.9 -179.1 54.7 113.5 24.5 7 -2.2 14 -1.3 0 0.0 15 -0.8 8 28
12 A 545 LEU L H H < > TS+ 0 0 -58.3 -35.3 -179.9 64.0 98.4 33.6 8 -3.1 15 -0.9 0 0.0 0 0.0 10 33
13 A 546 ARG R H H < > TS+ 0 0 -60.9 -28.9 179.2 53.8 99.9 35.9 9 -1.5 16 -0.8 0 0.0 0 0.0 7 27
14 A 547 LYS K H H < < TS+ 0 0 -77.5 -22.8 -179.8 45.5 111.2 40.5 11 -1.3 0 0.0 10 -0.5 0 0.0 6 18
15 A 548 ARG R G h < X TS+ 0 0 -108.4 27.0 -178.6 123.7 72.1 85.8 12 -0.9 18 -2.2 11 -0.8 0 0.0 8 26
16 A 549 GLU E G G > X T + 0 0 -54.6 -37.3 -178.9 70.6 62.2 34.5 13 -0.8 19 -2.3 0 0.0 20 -1.0 8 29
17 A 550 ASN N G G 4 3 TS+ 0 0 -57.7 -12.6 -179.6 65.7 90.9 48.7 0 0.0 0 0.0 0 0.0 0 0.0 6 24
18 A 551 GLU E G G 4 < TS+ 0 0 -83.7 -21.4 179.5 17.7 118.4 44.8 15 -2.2 0 0.0 0 0.0 0 0.0 5 26
19 A 552 PHE F T e 4 < TS+ 0 0 -134.5 19.1 -179.2 71.7 117.6 79.9 16 -2.3 312 -2.7 0 0.0 0 0.0 11 30
20 A 553 SER S E E T - 0 0 -77.6 -16.1 -176.3 -137.4 22.6 56.6 63 -2.8 37 -2.1 32 -0.9 0 0.0 14 62
35 A 568 ASN N T T 3 TS- 0 0 55.1 30.9 177.5 -61.9 73.0 31.4 0 0.0 0 0.0 0 0.0 0 0.0 13 51
36 A 569 GLY G T T 3 TS+ 0 0 73.6 12.9 -179.6 159.9 92.4 54.7 64 -2.4 0 0.0 0 0.0 0 0.0 10 42
37 A 570 CYS C t < T - 0 0 -66.9 156.2 178.5 -88.3 45.0 103.9 34 -2.1 0 0.0 0 0.0 0 0.0 10 40
38 A 571 SER S - 0 0 -68.4 144.7 177.3 -101.0 41.5 109.9 0 0.0 0 0.0 0 0.0 0 0.0 4 37
39 A 572 ALA A + 0 0 -56.9 143.1 179.6 165.5 50.5 103.2 0 0.0 0 0.0 0 0.0 0 0.0 8 43
40 A 573 THR T - 0 0 -159.8 153.4 177.8 -136.1 44.9 167.8 0 0.0 0 0.0 0 0.0 0 0.0 7 36
41 A 574 THR T S S S+ 0 0 -91.3 1.0 -177.9 104.8 79.8 65.6 0 0.0 43 -2.3 0 0.0 0 0.0 9 33
42 A 575 LYS K + 0 0 -83.8 70.8 -179.0 107.4 44.4 112.7 0 0.0 0 0.0 0 0.0 0 0.0 4 35
43 A 576 LEU L h > > T + 0 0 -127.7 16.0 -175.0 123.5 28.4 87.1 41 -2.3 47 -2.3 0 0.0 46 -1.4 8 46
44 A 577 GLU E H H > 3 TS+ 0 0 -51.1 -42.7 -177.8 54.8 73.2 30.5 0 0.0 48 -2.3 0 0.0 0 0.0 9 41
45 A 578 ASN N H H 4 3 TS+ 0 0 -63.8 -24.2 -179.2 43.0 114.4 41.1 0 0.0 0 0.0 0 0.0 0 0.0 9 35
46 A 579 TRP W H H 4 < TS+ 0 0 -88.8 -49.8 -178.2 31.0 122.3 23.6 43 -1.4 0 0.0 0 0.0 0 0.0 13 52
47 A 580 LEU L H H < TS+ 0 0 -85.5 -21.9 178.1 33.4 130.4 44.0 43 -2.3 0 0.0 0 0.0 0 0.0 8 59
48 A 581 PHE F S h < TS+ 0 0 -128.6 56.8 -178.3 141.2 75.2 116.1 44 -2.3 0 0.0 0 0.0 0 0.0 8 47
49 A 582 PRO P + 0 0 -69.5 -28.9 -176.8 57.9 56.0 40.4 0 0.0 0 0.0 0 0.0 0 0.0 8 36
50 A 583 GLU E S S S- 0 0 -104.0 167.9 176.6 -120.0 83.2 125.9 0 0.0 52 -0.9 0 0.0 0 0.0 4 30
51 A 584 ASN N S S S+ 0 0 -98.3 62.8 -179.0 105.3 81.3 127.3 0 0.0 0 0.0 0 0.0 0 0.0 5 16
52 A 585 THR T S S S- 0 0 -136.7 172.8 -178.8 -68.1 79.3 148.5 50 -0.9 0 0.0 0 0.0 0 0.0 4 22
53 A 586 PRO P - 0 0 -65.4 153.4 177.7 -97.7 57.7 104.6 0 0.0 0 0.0 0 0.0 0 0.0 4 30
54 A 587 LEU L - 0 0 -63.1 149.0 -179.3 -108.0 48.0 113.0 0 0.0 0 0.0 0 0.0 0 0.0 5 49
55 A 588 ALA A - 0 0 -76.0 166.0 175.2 -129.3 9.3 107.0 0 0.0 0 0.0 0 0.0 0 0.0 9 53
56 A 589 ASP D S e S+ 0 0 -79.1 -34.9 -176.5 28.0 97.1 32.9 26 -1.7 115 -1.9 0 0.0 0 0.0 11 50
57 A 590 ILE I E E AbC - 27 114 -133.8 128.5 173.0 -161.9 66.4 175.9 26 -1.8 28 -2.7 0 0.0 0 0.0 12 66
58 A 591 TYR Y E E AbC - 28 113 -108.3 124.7 -179.7 -169.1 6.6 165.6 113 -2.6 113 -2.7 0 0.0 60 -0.6 12 71
59 A 592 VAL V E E AbC - 29 112 -116.4 114.1 -177.1 -174.8 10.3 162.2 28 -3.2 30 -2.9 0 0.0 0 0.0 13 73
60 A 593 VAL V E E AbC - 30 111 -118.2 124.8 178.4 -173.5 7.1 161.1 111 -2.9 111 -2.5 58 -0.6 0 0.0 10 77
61 A 594 GLY G E E AbC - 31 110 -119.0 131.9 177.8 -168.8 3.9 162.5 30 -3.0 32 -2.1 0 0.0 0 0.0 14 80
62 A 595 PHE F E E AbC - 32 109 -116.2 145.1 170.2 -162.9 4.8 153.4 109 -2.7 109 -2.6 0 0.0 0 0.0 15 80
63 A 596 GLN Q E E Ab S+ 33 0 -120.2 154.4 -178.5 17.6 72.8 159.7 32 -2.3 34 -2.8 0 0.0 0 0.0 16 74
64 A 597 GLU E + 0 0 53.9 47.9 175.5 165.7 57.6 26.5 0 0.0 36 -2.4 0 0.0 0 0.0 12 61
65 A 598 ILE I S S S+ 0 0 -56.9 -30.5 171.6 36.5 87.6 28.0 107 -2.1 0 0.0 0 0.0 0 0.0 16 56
66 A 599 VAL V S S S- 0 0 -118.6 126.8 -179.6 -109.6 112.2 171.1 0 0.0 0 0.0 0 0.0 0 0.0 11 39
67 A 600 GLN Q - 0 0 -56.8 133.0 179.5 -120.6 33.8 109.0 0 0.0 0 0.0 0 0.0 0 0.0 10 36
68 A 601 LEU L 0 0 -82.0 136.9 179.5 999.9 999.9 126.0 0 0.0 0 0.0 0 0.0 0 0.0 7 33
69!A 602 THR T 0 0 -127.8 999.9 999.9 999.9 999.9 118.3 0 0.0 0 0.0 0 0.0 0 0.0 2 20
70!A 608 SER S 0 0 999.9 24.4 179.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 25
71 A 609 ALA A - 0 0 59.1 116.8 179.2 -141.7 999.9 30.7 0 0.0 0 0.0 0 0.0 0 0.0 8 36
72 A 610 ASP D h > T + 0 0 -112.5 97.0 179.9 179.7 18.0 149.2 0 0.0 76 -1.9 0 0.0 0 0.0 10 33
73 A 611 PRO P H H > TS+ 0 0 -60.8 -36.2 -179.4 59.3 82.5 32.3 0 0.0 77 -2.5 0 0.0 0 0.0 7 31
74 A 612 ALA A H H > TS+ 0 0 -61.4 -45.5 -177.5 46.3 104.5 27.1 0 0.0 78 -1.3 0 0.0 0 0.0 6 29
75 A 613 LYS K H H > TS+ 0 0 -68.2 -37.9 178.0 52.6 111.5 22.6 0 0.0 79 -1.6 0 0.0 0 0.0 10 38
76 A 614 ARG R H H X TS+ 0 0 -62.0 -42.3 180.0 52.6 107.5 20.5 72 -1.9 80 -2.5 0 0.0 0 0.0 11 46
77 A 615 ARG R H H X TS+ 0 0 -65.6 -26.7 177.8 57.2 103.0 37.0 73 -2.5 81 -2.2 0 0.0 0 0.0 8 43
78 A 616 GLU E H H X TS+ 0 0 -67.3 -41.6 177.7 46.8 109.0 26.9 74 -1.3 82 -2.3 0 0.0 0 0.0 9 38
79 A 617 TRP W H H X TS+ 0 0 -64.7 -43.9 177.6 52.4 110.8 21.7 75 -1.6 83 -2.9 0 0.0 0 0.0 10 54
80 A 618 GLU E H H X TS+ 0 0 -55.6 -46.9 -179.0 47.5 110.4 24.5 76 -2.5 84 -2.5 0 0.0 0 0.0 9 51
81 A 619 SER S H H X TS+ 0 0 -63.5 -39.1 179.8 50.8 112.3 26.9 77 -2.2 85 -2.3 0 0.0 0 0.0 8 36
82 A 620 CYS C H H X TS+ 0 0 -64.9 -45.2 179.4 44.5 112.4 21.9 78 -2.3 86 -2.1 0 0.0 0 0.0 11 39
83 A 621 VAL V H H X TS+ 0 0 -64.1 -44.4 -179.9 50.5 113.5 19.0 79 -2.9 87 -3.1 0 0.0 0 0.0 9 54
84 A 622 LYS K H H X TS+ 0 0 -59.9 -42.8 -178.3 49.5 110.6 23.5 80 -2.5 88 -2.3 0 0.0 0 0.0 12 49
85 A 623 ARG R H H X TS+ 0 0 -63.3 -41.9 -179.2 48.2 112.8 21.8 81 -2.3 89 -2.1 0 0.0 0 0.0 9 34
86 A 624 LEU L H H X TS+ 0 0 -65.5 -45.0 178.1 47.0 112.1 18.9 82 -2.1 90 -0.7 0 0.0 0 0.0 10 39
87 A 625 LEU L H H < > TS+ 0 0 -63.8 -39.5 -178.2 44.9 116.0 26.6 83 -3.1 90 -0.6 0 0.0 0 0.0 10 49
88 A 626 ASN N H H < > TS+ 0 0 -75.8 -26.6 178.0 68.5 101.0 34.7 84 -2.3 91 -2.0 0 0.0 0 0.0 10 37
89 A 627 GLY G H H < 3 TS+ 0 0 -61.3 -23.7 178.2 52.2 98.2 44.3 85 -2.1 0 0.0 0 0.0 0 0.0 7 28
90 A 628 LYS K T h < < TS+ 0 0 -89.5 -6.3 179.5 81.7 93.3 58.6 86 -0.7 92 -1.0 87 -0.6 0 0.0 6 37
91 A 629 CYS C t < T + 0 0 -100.9 76.7 -176.8 159.6 50.4 128.0 88 -2.0 0 0.0 0 0.0 0 0.0 9 27
92 A 630 THR T + 0 0 -71.1 -25.1 178.1 46.7 63.4 42.1 90 -1.0 0 0.0 0 0.0 0 0.0 6 17
93 A 631 SER S S S S- 0 0 -124.4 129.4 179.0 -38.9 113.6 169.0 0 0.0 0 0.0 0 0.0 0 0.0 4 14
94 A 632 GLY G S S S+ 0 0 63.2 -158.2 180.0 17.8 102.3 95.3 0 0.0 0 0.0 0 0.0 0 0.0 5 14
95 A 633 PRO P - 0 0 -50.5 138.9 179.8 -175.3 59.3 92.6 0 0.0 0 0.0 0 0.0 0 0.0 8 27
96 A 634 GLY G e - 0 0 -107.5 -136.6 -176.6 -54.8 35.5 82.3 0 0.0 116 -2.5 0 0.0 0 0.0 9 32
97 A 635 TYR Y E E AD - 115 0 -115.1 151.1 176.3 -158.5 39.3 146.6 0 0.0 0 0.0 0 0.0 0 0.0 11 44
98 A 636 VAL V E E AD - 114 0 -127.2 153.1 176.3 -112.9 26.1 157.7 114 -2.4 114 -2.3 0 0.0 100 -0.7 9 40
99 A 637 GLN Q E E AD - 113 0 -86.2 120.5 178.7 -170.2 25.1 139.4 0 0.0 0 0.0 0 0.0 0 0.0 10 48
100 A 638 LEU L E E A* - 0 0 -72.7 -51.3 -176.8 -37.6 62.3 20.0 112 -2.7 0 0.0 98 -0.7 0 0.0 8 47
101 A 639 ARG R E E AD - 112 0 -169.9 157.6 175.5 -155.2 49.7 165.9 112 -1.1 112 -2.6 0 0.0 0 0.0 8 49
102 A 640 SER S E E AD - 111 0 -139.9 159.1 -179.7 -169.8 8.6 163.2 0 0.0 0 0.0 0 0.0 0 0.0 10 54
103 A 641 GLY G E E AD - 110 0 -144.3 162.2 -179.1 -159.7 4.2 163.9 110 -2.3 110 -2.2 0 0.0 0 0.0 13 54
104 A 642 GLN Q E E AD - 109 0 -152.7 140.7 174.9 -174.4 17.1 177.5 0 0.0 0 0.0 0 0.0 0 0.0 13 52
105 A 643 LEU L E E AD > TS- 108 0 -133.9 103.0 -174.4 -61.8 73.9 156.3 108 -3.0 108 -2.6 0 0.0 0 0.0 15 51
106 A 644 VAL V T T 3 TS- 0 0 52.3 -116.3 -179.7 -11.0 123.5 111.6 0 0.0 0 0.0 0 0.0 0 0.0 10 45
107 A 645 GLY G T T 3 TS+ 0 0 -92.0 2.9 178.6 92.4 118.6 63.0 0 0.0 65 -2.1 0 0.0 0 0.0 14 57
108 A 646 THR T E E A D< T + 0 105 -94.5 130.7 178.1 174.1 53.8 145.5 105 -2.6 105 -3.0 0 0.0 0 0.0 18 67
109 A 647 ALA A E E ACD - 62 104 -140.4 151.8 179.6 -162.5 20.2 172.7 62 -2.6 62 -2.7 0 0.0 0 0.0 16 68
110 A 648 LEU L E E ACD + 61 103 -129.6 130.5 177.7 177.7 12.7 173.5 103 -2.2 103 -2.3 0 0.0 0 0.0 16 70
111 A 649 MET M E E ACD - 60 102 -137.2 139.4 -176.4 -158.3 10.9 178.0 60 -2.5 60 -2.9 0 0.0 0 0.0 13 66
112 A 650 ILE I E E ACD - 59 101 -124.0 126.8 178.0 -177.3 8.7 164.8 101 -2.6 100 -2.7 0 0.0 101 -1.1 12 67
113 A 651 PHE F E E ACD - 58 99 -115.9 146.6 175.8 -179.8 4.8 156.8 58 -2.7 58 -2.6 0 0.0 0 0.0 13 60
114 A 652 CYS C E E ACD - 57 98 -140.4 164.1 176.5 -88.4 38.8 162.2 98 -2.3 98 -2.4 0 0.0 0 0.0 13 54
115 A 653 LYS K E E >A D> T - 0 97 -64.1 145.3 176.1 -120.6 39.9 115.5 56 -1.9 118 -1.8 0 0.0 119 -0.8 12 42
116 A 654 GLU E G e 4 > TS+ 0 0 -54.9 -35.2 -179.9 63.4 113.8 27.4 96 -2.5 119 -1.1 0 0.0 0 0.0 9 33
117 A 655 SER S G G 4 3 TS+ 0 0 -64.2 -18.6 179.1 56.1 97.3 45.4 0 0.0 0 0.0 0 0.0 0 0.0 6 30
118 A 656 CYS C G G > X TS+ 0 0 -84.3 -21.6 -174.9 88.1 83.9 44.8 115 -1.8 121 -1.8 0 0.0 122 -0.8 9 41
119 A 657 LEU L G G < X TS+ 0 0 -49.1 -43.7 -179.8 57.9 78.2 32.4 116 -1.1 122 -1.3 115 -0.8 0 0.0 8 30
120 A 658 PRO P G G 4 3 TS+ 0 0 -59.5 -22.2 -177.4 51.2 107.7 37.9 0 0.0 0 0.0 0 0.0 0 0.0 6 28
121 A 659 SER S G e 4 < TS+ 0 0 -88.1 -14.8 -173.8 89.6 92.4 49.3 118 -1.8 147 -3.0 0 0.0 0 0.0 8 37
122 A 660 ILE I E E TS- 122 149 -114.7 106.7 -170.8 -48.1 75.7 165.8 149 -3.0 149 -2.2 0 0.0 0 0.0 11 50
147 A 689 GLU E T e 3 TS- 0 0 55.5 -127.3 -178.7 -25.5 124.7 118.9 121 -3.0 0 0.0 145 -0.6 0 0.0 11 38
148 A 690 ASP D T T 3 TS+ 0 0 -101.0 24.2 -179.8 97.6 119.1 81.6 309 -2.4 0 0.0 0 0.0 0 0.0 9 39
149 A 691 THR T E E BF < T - 146 0 -111.4 132.2 -178.2 -139.6 66.1 160.7 146 -2.2 146 -3.0 0 0.0 0 0.0 11 45
150 A 692 GLY G E E BF - 145 0 -96.8 129.1 179.2 -174.9 19.2 139.8 0 0.0 192 -2.0 0 0.0 191 -0.7 12 48
151 A 693 LEU L E E BFg - 144 192 -122.0 141.4 178.0 -169.5 5.6 164.1 144 -3.2 144 -2.2 0 0.0 0 0.0 12 62
152 A 694 CYS C E E BFg - 143 193 -132.7 128.0 178.6 -167.0 2.5 172.2 192 -2.3 194 -2.3 0 0.0 0 0.0 13 70
153 A 695 PHE F E E BFg - 142 194 -115.3 132.6 -179.6 -179.5 6.8 160.5 142 -2.9 142 -2.4 0 0.0 0 0.0 11 79
154 A 696 ILE I E E BFg - 141 195 -132.3 126.2 171.2 -173.7 7.6 173.1 194 -2.8 196 -2.7 0 0.0 0 0.0 13 79
155 A 697 THR T E E BFg + 140 196 -112.6 149.9 -178.4 176.0 17.5 156.5 140 -2.8 140 -2.6 0 0.0 0 0.0 15 75
156 A 698 SER S E E BFg - 139 197 -145.8 166.1 173.7 -149.2 32.3 163.0 196 -1.8 198 -1.7 0 0.0 0 0.0 15 75
157 A 699 HIS H E E BFg - 138 198 -136.1 110.3 -177.8 -164.2 32.9 162.0 138 -2.2 138 -1.9 0 0.0 0 0.0 13 73
158 A 700 LEU L e - 0 0 -99.1 175.0 -173.3 -55.0 35.1 114.8 198 -2.5 0 0.0 0 0.0 0 0.0 12 64
159 A 701 ALA A - 0 0 -51.2 135.0 -178.9 -136.3 54.2 98.2 0 0.0 0 0.0 0 0.0 0 0.0 11 47
160 A 702 ALA A + 0 0 -88.6 160.1 177.7 101.2 49.9 118.3 0 0.0 0 0.0 0 0.0 0 0.0 7 50
161 A 703 GLY G - 0 0 138.6 145.8 180.0 -112.3 65.8 115.7 0 0.0 0 0.0 0 0.0 0 0.0 7 40
162 A 704 TYR Y S S S+ 0 0 -69.4 -54.8 -176.8 19.1 109.1 13.9 0 0.0 0 0.0 0 0.0 0 0.0 8 36
163 A 705 THR T S S S+ 0 0 -96.0 -9.3 -173.5 98.0 95.4 52.5 0 0.0 165 -2.0 0 0.0 0 0.0 6 32
164 A 706 ASN N h > T + 0 0 -84.2 57.2 178.4 134.9 30.8 103.7 0 0.0 168 -1.4 0 0.0 0 0.0 9 31
165 A 707 TYR Y H H > T + 0 0 -72.3 -21.2 176.8 66.2 67.6 38.2 163 -2.0 169 -2.6 0 0.0 0 0.0 10 42
166 A 708 ASP D H H > TS+ 0 0 -64.8 -35.6 179.6 49.3 101.8 24.2 0 0.0 170 -2.1 0 0.0 0 0.0 6 36
167 A 709 GLU E H H > TS+ 0 0 -69.3 -39.9 175.8 50.2 109.8 24.7 0 0.0 171 -2.1 0 0.0 0 0.0 9 34
168 A 710 ARG R H H X TS+ 0 0 -62.2 -39.4 -179.1 51.0 109.9 25.3 164 -1.4 172 -2.2 0 0.0 0 0.0 14 50
169 A 711 ASP D H H X TS+ 0 0 -63.5 -37.4 179.6 50.7 109.3 21.4 165 -2.6 173 -2.2 0 0.0 0 0.0 11 48
170 A 712 HIS H H H X TS+ 0 0 -63.9 -38.1 179.5 54.2 107.4 29.9 166 -2.1 174 -2.5 0 0.0 0 0.0 9 42
171 A 713 ASP D H H X TS+ 0 0 -64.5 -39.4 176.7 53.3 105.6 26.2 167 -2.1 175 -2.5 0 0.0 0 0.0 14 48
172 A 714 TYR Y H H X TS+ 0 0 -57.7 -49.8 -176.8 44.5 111.6 16.4 168 -2.2 176 -2.9 0 0.0 0 0.0 10 58
173 A 715 ARG R H H X TS+ 0 0 -63.9 -38.8 -179.1 53.4 111.6 26.7 169 -2.2 177 -2.2 0 0.0 0 0.0 9 43
174 A 716 THR T H H X TS+ 0 0 -61.5 -44.5 179.7 40.4 115.2 26.4 170 -2.5 178 -1.9 0 0.0 0 0.0 10 38
175 A 717 ILE I H H X TS+ 0 0 -74.4 -42.4 -178.4 52.7 112.5 26.3 171 -2.5 179 -2.4 0 0.0 0 0.0 13 54
176 A 718 ALA A H H < TS+ 0 0 -63.6 -36.6 177.7 35.3 120.5 26.3 172 -2.9 0 0.0 0 0.0 0 0.0 8 53
177 A 719 SER S H H < TS+ 0 0 -83.3 -30.2 -174.7 47.1 122.2 35.3 173 -2.2 0 0.0 0 0.0 0 0.0 7 35
178 A 720 GLY G H H < TS+ 0 0 -88.2 -23.2 -178.7 93.4 82.5 42.2 174 -1.9 0 0.0 0 0.0 0 0.0 7 36
179 A 721 LEU L h < T + 0 0 -73.4 122.6 179.8 166.2 50.6 126.1 175 -2.4 0 0.0 0 0.0 0 0.0 12 45
180 A 722 ARG R - 0 0 -140.6 131.1 179.3 -164.6 18.4 172.6 0 0.0 0 0.0 0 0.0 0 0.0 10 36
181 A 723 PHE F g > T - 0 0 -92.1 -149.3 179.3 -28.9 57.7 84.3 185 -2.9 184 -0.9 0 0.0 0 0.0 10 36
182 A 724 ARG R G G > TS+ 0 0 -65.9 146.2 177.0 6.4 130.3 109.6 0 0.0 185 -1.9 0 0.0 0 0.0 6 26
183 A 725 ARG R G G 3 TS- 0 0 54.1 37.7 178.2 -62.3 131.3 32.4 0 0.0 0 0.0 0 0.0 0 0.0 5 16
184 A 726 GLY G G G < TS+ 0 0 67.2 12.3 178.3 166.9 82.0 52.2 181 -0.9 0 0.0 0 0.0 0 0.0 6 24
185 A 727 ARG R g < T - 0 0 -60.4 131.6 -179.2 -147.6 23.3 114.8 182 -1.9 181 -2.9 0 0.0 0 0.0 8 33
186 A 728 SER S t > T - 0 0 -96.7 174.0 -179.8 -108.1 23.5 114.6 0 0.0 189 -0.6 0 0.0 0 0.0 9 43
187 A 729 ILE I T T 3 TS+ 0 0 -72.3 -21.6 -174.2 60.6 113.8 35.9 0 0.0 0 0.0 0 0.0 0 0.0 10 54
188 A 730 PHE F T T 3 TS+ 0 0 -81.1 -17.5 -179.4 87.4 77.4 42.9 0 0.0 190 -2.1 0 0.0 0 0.0 5 42
189 A 731 ASN N S t < TS+ 0 0 -77.6 51.6 -179.6 92.4 76.6 107.6 186 -0.6 0 0.0 0 0.0 0 0.0 7 39
190 A 732 HIS H S S S- 0 0 -143.6 151.5 174.4 -129.9 76.4 170.2 188 -2.1 0 0.0 0 0.0 0 0.0 10 46
191 A 733 ASP D S S S+ 0 0 -64.9 -41.9 -179.7 24.6 101.3 27.5 150 -0.7 0 0.0 0 0.0 0 0.0 9 38
192 A 734 TYR Y E E Bg + 151 0 -129.4 135.0 177.4 179.3 65.5 172.3 150 -2.0 152 -2.3 0 0.0 0 0.0 12 54
193 A 735 VAL V E E BgH - 152 279 -132.0 133.3 177.3 -171.3 5.2 178.4 279 -2.5 279 -2.8 0 0.0 0 0.0 14 62
194 A 736 VAL V E E BgH - 153 278 -125.5 122.7 -177.4 -177.6 7.3 174.3 152 -2.3 154 -2.8 0 0.0 0 0.0 11 70
195 A 737 TRP W E E BgH + 154 277 -123.6 127.8 -172.7 142.9 20.3 173.1 277 -2.4 277 -2.2 0 0.0 0 0.0 11 80
196 A 738 PHE F E E BgH + 155 276 -155.9 172.7 176.1 91.8 3.8 158.3 154 -2.7 156 -1.8 0 0.0 0 0.0 14 71
197 A 739 GLY G E E BgH S- 156 275 136.7 -153.2 -178.2 -19.4 82.9 163.5 275 -2.5 275 -2.6 0 0.0 199 -1.3 16 71
198 A 740 ASP D E E BgH + 157 274 -95.7 88.7 179.7 168.7 56.5 137.9 156 -1.7 158 -2.5 0 0.0 0 0.0 13 72
199 A 741 PHE F e - 0 0 -76.7 -14.6 174.3 -139.6 37.4 51.0 273 -1.5 0 0.0 197 -1.3 0 0.0 13 73
200 A 742 ASN N + 0 0 72.1 7.7 177.4 154.4 43.8 59.7 273 -1.2 0 0.0 0 0.0 0 0.0 13 69
201 A 743 TYR Y - 0 0 -69.9 145.9 -170.8 -150.8 28.5 115.7 0 0.0 0 0.0 0 0.0 0 0.0 13 59
202 A 744 ARG R - 0 0 -118.9 170.7 176.4 -105.4 19.9 120.3 0 0.0 227 -3.1 0 0.0 204 -0.6 14 54
203 A 745 ILE I B B A - 226 0 -95.9 124.4 -175.4 -136.0 34.7 155.5 270 -0.6 205 -2.0 0 0.0 0 0.0 13 52
204 A 746 SER S S S S+ 0 0 -83.0 54.8 174.9 89.7 71.9 103.6 225 -2.6 0 0.0 202 -0.6 0 0.0 9 41
205 A 747 LEU L S S S- 0 0 -132.6 171.7 179.9 -90.9 81.9 144.4 203 -2.0 0 0.0 0 0.0 0 0.0 8 37
206 A 748 THR T h > > T - 0 0 -86.0 161.4 179.4 -107.3 35.4 116.1 0 0.0 210 -3.0 0 0.0 209 -0.7 7 33
207 A 749 TYR Y H H > 3 TS+ 0 0 -50.8 -46.5 -176.9 52.8 120.0 24.4 0 0.0 211 -2.5 0 0.0 0 0.0 10 35
208 A 750 GLU E H H 4 3 TS+ 0 0 -69.4 -24.8 175.1 44.5 112.0 38.8 0 0.0 0 0.0 0 0.0 0 0.0 6 28
209 A 751 GLU E H H > < TS+ 0 0 -78.0 -42.5 -172.0 45.5 117.0 26.3 206 -0.7 213 -1.1 0 0.0 0 0.0 8 31
210 A 752 VAL V H H X TS+ 0 0 -73.1 -45.2 -177.5 59.5 102.3 24.5 206 -3.0 214 -2.4 0 0.0 0 0.0 12 41
211 A 753 VAL V H H X TS+ 0 0 -54.1 -49.9 -180.0 43.2 108.0 24.2 207 -2.5 215 -2.5 0 0.0 0 0.0 10 41
212 A 754 PRO P H H > TS+ 0 0 -68.5 -31.3 176.4 56.1 111.0 29.0 0 0.0 216 -2.0 0 0.0 0 0.0 8 27
213 A 755 CYS C H H < >TS+ 0 0 -63.7 -36.6 -179.9 47.5 109.0 22.9 209 -1.1 218 -2.5 0 0.0 0 0.0 11 33
214 A 756 ILE I H H < >5TS+ 0 0 -65.5 -43.8 -175.2 51.2 110.1 17.9 210 -2.4 217 -1.8 0 0.0 0 0.0 11 40
215 A 757 ALA A H H < 35TS+ 0 0 -62.1 -29.8 179.3 49.0 112.1 31.8 211 -2.5 0 0.0 0 0.0 0 0.0 7 28
216 A 758 GLN Q T h < 35TS- 0 0 -92.0 6.3 176.8 -114.5 114.2 71.0 212 -2.0 0 0.0 0 0.0 0 0.0 6 19
217 A 759 GLY G T T <5T + 0 0 72.7 18.1 -178.1 147.1 64.5 46.1 214 -1.8 219 -1.6 0 0.0 0 0.0 6 22
218 A 760 LYS K h > T + 0 0 -68.9 -37.8 177.3 58.1 64.3 30.3 217 -1.6 223 -2.5 0 0.0 0 0.0 11 35
220 A 762 SER S H H > TS+ 0 0 -57.1 -43.8 178.9 48.8 107.5 25.0 0 0.0 224 -1.0 0 0.0 0 0.0 6 32
221 A 763 TYR Y H H 4 > TS+ 0 0 -63.0 -44.6 -178.9 48.1 111.9 21.1 0 0.0 224 -0.7 0 0.0 0 0.0 7 34
222 A 764 LEU L H H < > TS+ 0 0 -65.3 -34.1 -177.5 60.2 103.7 26.8 218 -1.8 225 -2.0 0 0.0 0 0.0 11 42
223 A 765 PHE F H H < > TS+ 0 0 -64.8 -25.6 176.8 68.9 92.0 38.5 219 -2.5 226 -1.6 0 0.0 0 0.0 9 44
224 A 766 GLU E T h < < TS+ 0 0 -63.6 -18.4 179.1 42.7 105.2 41.8 220 -1.0 0 0.0 221 -0.7 0 0.0 8 34
225 A 767 TYR Y T T < TS+ 0 0 -109.6 9.9 179.8 123.2 84.2 71.8 222 -2.0 204 -2.6 0 0.0 0 0.0 10 39
226 A 768 ASP D B h > A < T - 203 0 -74.3 126.4 -179.7 -148.8 53.6 125.6 223 -1.6 230 -1.8 0 0.0 0 0.0 14 54
227 A 769 GLN Q H H > TS+ 0 0 -64.5 -36.8 -179.1 54.5 93.6 29.9 202 -3.1 231 -2.5 0 0.0 0 0.0 11 51
228 A 770 LEU L H H > TS+ 0 0 -64.8 -46.6 177.9 47.1 108.8 17.4 0 0.0 232 -2.7 0 0.0 0 0.0 8 60
229 A 771 ASN N H H > TS+ 0 0 -55.3 -43.1 -176.9 52.4 112.4 24.4 0 0.0 233 -2.3 0 0.0 0 0.0 9 45
230 A 772 LYS K H H X TS+ 0 0 -63.0 -46.8 179.8 42.1 113.3 21.6 226 -1.8 234 -0.9 0 0.0 0 0.0 10 39
231 A 773 GLN Q H H < >TS+ 0 0 -73.4 -29.6 176.9 51.9 113.3 37.7 227 -2.5 237 -1.1 0 0.0 236 -0.9 11 40
232 A 774 MET M H H < >5TS+ 0 0 -72.2 -35.5 -178.6 61.5 102.2 29.0 228 -2.7 235 -1.8 0 0.0 0 0.0 11 40
233 A 775 LEU L H H < 35TS+ 0 0 -58.8 -33.0 178.6 48.8 104.3 33.7 229 -2.3 0 0.0 0 0.0 0 0.0 7 26
234 A 776 THR T T h < 35TS- 0 0 -85.9 2.3 -177.3 -118.3 111.7 65.3 230 -0.9 0 0.0 0 0.0 0 0.0 7 20
235 A 777 GLY G T T <5TS+ 0 0 73.6 -1.0 179.7 122.0 81.5 62.8 232 -1.8 0 0.0 0 0.0 0 0.0 9 24
236 A 778 LYS K S t TS- 0 0 42.4 51.2 179.0 -162.4 76.5 29.8 0 0.0 241 -1.9 0 0.0 0 0.0 8 49
239 A 781 PRO P T T 3 TS+ 0 0 -63.6 145.2 -178.5 15.1 72.2 108.2 0 0.0 0 0.0 0 0.0 0 0.0 7 33
240 A 782 PHE F T T 3 TS+ 0 0 67.1 6.1 173.6 122.9 99.4 56.6 0 0.0 0 0.0 0 0.0 0 0.0 6 34
241 A 783 PHE F t < T - 0 0 -93.5 147.7 178.0 -155.2 46.7 140.6 238 -1.9 0 0.0 0 0.0 0 0.0 9 42
242 A 784 SER S B B B - 278 0 -118.7 157.0 175.2 -159.7 7.2 145.3 278 -2.9 278 -2.1 0 0.0 0 0.0 7 39
243 A 785 GLU E - 0 0 -131.8 137.5 175.1 -121.3 24.2 171.0 0 0.0 0 0.0 0 0.0 0 0.0 7 52
244 A 786 LEU L - 0 0 -70.0 158.0 178.6 -82.3 49.9 114.6 0 0.0 0 0.0 0 0.0 0 0.0 7 41
245 A 787 PRO P - 0 0 -59.9 140.5 179.5 -120.3 48.2 112.4 0 0.0 247 -0.6 0 0.0 0 0.0 4 38
246 A 788 ILE I + 0 0 -90.8 120.2 178.5 164.7 40.2 141.5 0 0.0 0 0.0 0 0.0 0 0.0 6 43
247 A 789 THR T + 0 0 -114.4 5.8 178.7 85.2 53.1 75.3 245 -0.6 0 0.0 0 0.0 0 0.0 6 35
248 A 790 PHE F S S S- 0 0 -108.0 155.2 -179.7 -99.9 83.7 141.6 0 0.0 0 0.0 0 0.0 0 0.0 7 43
249 A 791 PRO P - 0 0 -70.1 159.7 178.5 -70.0 56.9 103.5 0 0.0 0 0.0 0 0.0 0 0.0 8 50
250 A 792 PRO P - 0 0 -48.4 130.4 -174.7 -148.1 42.7 102.6 0 0.0 0 0.0 0 0.0 0 0.0 9 70
251 A 793 THR T + 0 0 -88.7 1.2 -176.4 96.1 62.0 66.9 0 0.0 298 -2.2 0 0.0 0 0.0 14 64
252 A 794 TYR Y B B CD + 271 297 -140.0 144.2 179.3 17.8 66.8 169.0 271 -1.4 271 -2.3 0 0.0 0 0.0 13 65
253 A 795 LYS K + 0 0 80.2 86.2 -177.2 157.2 65.4 54.6 296 -0.9 262 -3.2 0 0.0 0 0.0 12 53
254 A 796 PHE F B B E - 261 0 -106.1 151.2 170.6 -110.1 48.2 141.2 296 -2.4 0 0.0 0 0.0 0 0.0 13 45
255 A 797 ASP D t > T - 0 0 -66.6 140.5 -176.1 -95.1 57.4 120.0 260 -3.0 258 -1.6 0 0.0 0 0.0 12 33
256 A 798 ILE I T T 3 TS+ 0 0 -67.7 134.8 180.0 13.1 106.1 115.5 0 0.0 0 0.0 0 0.0 0 0.0 8 30
257 A 799 GLY G T T 3 TS+ 0 0 84.2 -2.3 -176.1 82.9 115.5 69.6 293 -1.8 0 0.0 0 0.0 0 0.0 7 28
258 A 800 THR T S t < TS- 0 0 -130.2 178.1 178.7 -120.9 80.4 140.0 255 -1.6 0 0.0 0 0.0 0 0.0 7 23
259 A 801 ASP D S S S+ 0 0 -95.4 13.9 -170.3 112.7 79.2 76.5 0 0.0 0 0.0 0 0.0 0 0.0 6 32
260 A 802 ILE I - 0 0 -102.2 133.5 177.2 -125.9 67.8 136.5 0 0.0 255 -3.0 0 0.0 0 0.0 7 37
261 A 803 TYR Y B B E - 254 0 -74.9 142.4 -178.0 -54.3 63.1 122.2 0 0.0 0 0.0 0 0.0 0 0.0 10 40
262 A 804 ASP D + 0 0 -16.4 103.6 177.3 175.8 53.1 68.1 253 -3.2 0 0.0 0 0.0 0 0.0 11 35
263 A 805 THR T + 0 0 -98.8 7.5 178.0 114.6 45.0 75.6 0 0.0 0 0.0 0 0.0 0 0.0 8 23
264 A 806 SER S S t > TS- 0 0 -72.0 165.3 -176.8 -103.4 87.5 106.3 0 0.0 267 -1.9 0 0.0 0 0.0 6 21
265 A 807 ASP D T T 3 TS+ 0 0 -63.9 -18.6 -179.1 77.8 115.5 41.9 0 0.0 0 0.0 0 0.0 0 0.0 4 14
266 A 808 LYS K T T 3 TS- 0 0 -66.2 -10.0 -179.6 -155.4 83.2 56.6 0 0.0 0 0.0 0 0.0 0 0.0 6 19
267 A 809 A HIS H t < T - 0 0 0.4 80.6 173.5 -161.5 13.7 60.1 264 -1.9 0 0.0 0 0.0 0 0.0 8 27
268 A 810 ARG R - 0 0 -78.8 131.2 179.7 -122.4 18.8 69.1 0 0.0 0 0.0 0 0.0 0 0.0 7 38
269 A 811 VAL V - 0 0 -69.6 135.0 178.5 -106.5 31.8 117.6 0 0.0 0 0.0 0 0.0 0 0.0 12 48
270 A 812 PRO P + 0 0 -58.6 153.6 179.7 172.2 49.0 104.4 0 0.0 203 -0.6 0 0.0 0 0.0 14 56
271 A 813 ALA A B B C - 252 0 -159.6 157.5 172.2 -113.4 48.3 171.8 252 -2.3 273 -1.4 0 0.0 252 -1.4 12 66
272 A 814 TRP W + 0 0 -89.1 74.0 -179.4 153.2 53.3 130.1 0 0.0 0 0.0 0 0.0 0 0.0 14 69
273 A 815 THR T e + 0 0 -73.4 -29.0 -173.8 70.9 53.1 35.5 271 -1.4 199 -1.5 0 0.0 200 -1.2 12 68
274 A 816 ASP D E E BH + 198 0 -99.2 121.8 -172.4 162.6 66.1 144.4 0 0.0 0 0.0 0 0.0 0 0.0 16 69
275 A 817 ARG R E E BH - 197 0 -141.2 154.9 175.3 -153.5 31.4 159.8 197 -2.6 197 -2.5 0 0.0 0 0.0 10 73
276 A 818 ILE I E E BH + 196 0 -130.8 123.3 -178.9 177.2 21.2 172.3 0 0.0 0 0.0 0 0.0 0 0.0 11 73
277 A 819 LEU L E E BH - 195 0 -122.8 150.6 -178.9 -161.1 8.2 154.8 195 -2.2 195 -2.4 0 0.0 0 0.0 11 65
278 A 820 TYR Y E E BHB - 194 242 -137.9 154.9 -178.4 -160.9 7.8 163.4 242 -2.1 242 -2.9 0 0.0 0 0.0 12 57
279 A 821 ARG R E E BH + 193 0 -134.8 135.1 -177.6 30.5 57.5 176.2 193 -2.8 193 -2.5 0 0.0 0 0.0 11 46
280 A 822 GLY G S S S- 0 0 106.5 173.9 -175.6 -43.2 106.2 112.3 0 0.0 282 -1.5 0 0.0 0 0.0 8 34
281 A 823 GLU E S S S+ 0 0 -78.3 45.2 175.6 143.5 76.3 97.3 0 0.0 0 0.0 0 0.0 0 0.0 7 37
282 A 824 LEU L - 0 0 -73.4 155.4 174.4 -127.5 51.0 114.4 280 -1.5 0 0.0 0 0.0 0 0.0 11 45
283 A 825 VAL V E E AI - 305 0 -105.9 109.3 -179.8 -148.3 28.2 158.0 305 -2.6 305 -1.9 0 0.0 0 0.0 7 35
284 A 826 PRO P E E AI + 304 0 -79.8 141.8 178.7 164.5 26.5 121.7 0 0.0 0 0.0 0 0.0 0 0.0 9 38
285 A 827 HIS H E E A* + 0 0 -116.8 -77.8 -177.2 16.3 54.8 50.8 303 -2.7 0 0.0 0 0.0 0 0.0 8 40
286 A 828 SER S E E A* + 0 0 -104.8 156.4 176.2 177.6 45.2 130.0 0 0.0 303 -1.8 0 0.0 0 0.0 8 43
287 A 829 TYR Y E E AI + 302 0 -154.5 106.6 -175.7 141.1 29.0 139.7 0 0.0 0 0.0 0 0.0 0 0.0 10 49
288 A 830 GLN Q E E AI - 301 0 -148.4 163.8 171.1 -125.1 46.3 163.4 301 -2.3 301 -2.5 0 0.0 0 0.0 10 46
289 A 831 SER S E E AI - 300 0 -101.0 159.4 -177.2 -144.1 31.3 130.9 0 0.0 0 0.0 0 0.0 0 0.0 11 55
290 A 832 VAL V e - 0 0 -129.4 145.6 -179.2 -108.8 20.6 166.6 299 -2.2 292 -1.9 0 0.0 0 0.0 11 47
291 A 833 PRO P + 0 0 -78.1 78.1 170.5 139.7 59.9 118.0 0 0.0 0 0.0 0 0.0 0 0.0 8 43
292 A 834 LEU L - 0 0 -112.3 142.6 -170.0 -165.5 31.9 165.3 290 -1.9 0 0.0 0 0.0 0 0.0 10 45
293 A 835 TYR Y + 0 0 -119.2 17.1 -176.5 103.1 56.3 79.7 0 0.0 257 -1.8 0 0.0 0 0.0 10 38
294 A 836 TYR Y S S S+ 0 0 -74.4 -17.8 -173.7 36.7 85.4 47.1 0 0.0 0 0.0 0 0.0 0 0.0 8 44
295 A 837 SER S S S S- 0 0 -127.3 175.3 175.3 -108.7 85.8 130.3 0 0.0 0 0.0 0 0.0 0 0.0 14 47
296 A 838 ASP D S S S+ 0 0 -85.7 -2.0 171.2 61.7 106.8 61.6 0 0.0 254 -2.4 0 0.0 253 -0.9 12 53
297 A 839 HIS H B B D S- 252 0 -113.7 151.5 168.5 -128.5 84.1 154.1 0 0.0 0 0.0 0 0.0 0 0.0 13 60
298 A 840 ARG R - 0 0 -90.0 147.2 178.1 -118.4 29.5 139.4 251 -2.2 0 0.0 0 0.0 0 0.0 14 59
299 A 841 PRO P e - 0 0 -77.7 159.5 178.4 -161.9 31.9 115.0 0 0.0 290 -2.2 0 0.0 0 0.0 15 69
300 A 842 ILE I E E AAI - 31 289 -136.5 166.4 174.4 -168.6 8.1 151.4 31 -2.5 31 -2.3 0 0.0 0 0.0 14 65
301 A 843 TYR Y E E AAI - 30 288 -150.5 164.0 175.3 -162.2 6.9 170.3 288 -2.5 288 -2.3 0 0.0 0 0.0 16 65
302 A 844 ALA A E E AAI - 29 287 -142.6 149.9 176.5 -147.3 12.3 167.2 29 -2.5 29 -3.1 0 0.0 0 0.0 13 60
303 A 845 THR T E E AA* + 28 0 -121.3 150.1 -179.8 178.2 17.3 157.4 286 -1.8 285 -2.7 0 0.0 0 0.0 12 57
304 A 846 TYR Y E E AAI - 27 284 -143.6 158.5 171.1 -140.0 26.7 164.5 27 -2.2 27 -2.7 0 0.0 0 0.0 12 51
305 A 847 GLU E E E AAI - 26 283 -114.6 135.1 -178.1 -161.6 25.2 168.9 283 -1.9 283 -2.6 0 0.0 0 0.0 12 41
306 A 848 ALA A E E AA - 25 0 -126.1 119.1 179.2 -137.5 12.8 168.8 25 -2.8 25 -3.0 0 0.0 0 0.0 11 50
307 A 849 ASN N E E AA - 24 0 -77.5 125.7 -177.6 -164.2 25.0 132.4 0 0.0 0 0.0 0 0.0 0 0.0 9 39
308 A 850 ILE I E E AA - 23 0 -111.1 145.3 177.7 -153.3 5.7 144.9 23 -3.8 23 -2.0 0 0.0 0 0.0 12 43
309 A 851 VAL V E E AA - 22 0 -124.6 135.0 176.5 -164.1 5.3 168.6 0 0.0 148 -2.4 0 0.0 311 -0.6 11 37
310 A 852 LYS K E E AA - 21 0 -117.0 116.4 -177.7 -160.7 15.5 165.7 21 -2.9 21 -1.8 0 0.0 0 0.0 10 33
311 A 853 VAL V E E AA - 20 0 -101.4 128.4 176.1 -140.1 18.7 147.2 309 -0.6 313 -1.2 0 0.0 0 0.0 10 31
312 A 854 ASP D h > T - 0 0 -82.5 97.0 -176.6 -172.1 24.4 139.9 19 -2.7 316 -1.8 0 0.0 0 0.0 8 26
313 A 855 ARG R H H > TS+ 0 0 -63.0 -36.7 -180.0 52.7 79.3 32.0 311 -1.2 317 -2.1 0 0.0 0 0.0 7 25
314 A 856 GLU E H H > TS+ 0 0 -62.3 -54.0 -179.2 45.8 111.0 15.8 0 0.0 318 -1.8 0 0.0 0 0.0 6 19
315 A 857 LYS K H H > TS+ 0 0 -60.3 -33.5 179.8 49.7 114.2 36.1 0 0.0 319 -1.8 0 0.0 0 0.0 8 22
316 A 858 LYS K H H X TS+ 0 0 -76.0 -36.3 -179.1 53.9 106.1 33.3 312 -1.8 320 -2.6 0 0.0 0 0.0 10 31
317 A 859 LYS K H H X TS+ 0 0 -67.2 -34.2 178.8 51.2 109.1 28.4 313 -2.1 321 -2.6 0 0.0 0 0.0 8 25
318 A 860 ILE I H H X TS+ 0 0 -66.4 -52.0 178.5 45.8 110.6 16.5 314 -1.8 322 -2.8 0 0.0 0 0.0 8 25
319 A 861 LEU L H H X TS+ 0 0 -56.6 -46.1 -179.2 53.3 112.9 19.1 315 -1.8 323 -3.2 0 0.0 0 0.0 9 32
320 A 862 PHE F H H X TS+ 0 0 -53.4 -56.4 -179.3 42.8 111.3 18.7 316 -2.6 324 -2.8 0 0.0 0 0.0 11 36
321 A 863 GLU E H H X TS+ 0 0 -58.2 -42.4 179.2 50.6 115.6 25.6 317 -2.6 325 -2.6 0 0.0 0 0.0 8 28
322 A 864 GLU E H H X TS+ 0 0 -60.0 -55.4 178.9 43.8 113.4 13.6 318 -2.8 326 -2.8 0 0.0 0 0.0 8 27
323 A 865 LEU L H H X TS+ 0 0 -56.1 -41.6 -179.1 52.7 114.1 27.3 319 -3.2 327 -2.0 0 0.0 0 0.0 9 32
324 A 866 TYR Y H H X TS+ 0 0 -62.7 -43.7 178.8 43.1 112.3 27.5 320 -2.8 328 -2.0 0 0.0 0 0.0 11 28
325 A 867 ASN N H H X TS+ 0 0 -67.3 -49.8 179.8 54.4 110.8 20.6 321 -2.6 329 -2.8 0 0.0 0 0.0 8 26
326 A 868 GLN Q H H X TS+ 0 0 -51.7 -41.7 -180.0 44.9 113.1 25.7 322 -2.8 330 -1.9 0 0.0 0 0.0 8 25
327 A 869 ARG R H H X TS+ 0 0 -72.3 -38.1 -179.9 51.5 110.7 29.3 323 -2.0 331 -2.2 0 0.0 0 0.0 9 27
328 A 870 LYS K H H X TS+ 0 0 -67.0 -35.4 179.3 45.4 113.6 27.7 324 -2.0 332 -1.1 0 0.0 0 0.0 9 23
329 A 871 GLN Q H H X TS+ 0 0 -73.0 -37.8 178.7 56.8 108.4 30.8 325 -2.8 333 -2.9 0 0.0 0 0.0 8 20
330 A 872 GLU E H H X TS+ 0 0 -57.8 -45.7 -179.0 46.4 108.9 20.1 326 -1.9 334 -2.3 0 0.0 0 0.0 8 20
331 A 873 VAL V H H X TS+ 0 0 -66.8 -29.2 178.8 55.2 109.9 37.4 327 -2.2 335 -0.9 0 0.0 0 0.0 8 19
332 A 874 ARG R H H < > TS+ 0 0 -67.0 -51.5 179.8 46.2 109.0 18.7 328 -1.1 335 -0.7 0 0.0 0 0.0 8 13
333 A 875 ASP D H H < > TS+ 0 0 -58.5 -44.5 -179.9 58.3 106.6 24.7 329 -2.9 336 -2.4 0 0.0 0 0.0 7 11
334 A 876 ALA A H H < 3 TS+ 0 0 -56.6 -30.0 179.1 54.1 103.7 35.3 330 -2.3 0 0.0 0 0.0 0 0.0 6 10
335 A 877 SER S T h < < T 0 0 -81.3 -5.2 -180.0 999.9 999.9 59.9 331 -0.9 0 0.0 332 -0.7 0 0.0 5 9
336 A 878 GLN Q t < T 0 0 -104.1 999.9 999.9 999.9 999.9 58.8 333 -2.4 0 0.0 0 0.0 0 0.0 4 8
1i9zA.pdb
1I9Z HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHHHHHGGGGTEEEEEEEEEEEEEE TT S HHHHS SSS SEEEEEEE SS HHHHHHHHHHHHHHHHHT SS EEEE Kabs/Sand
chirality -+++++++++++++++++--+--------+----+--+-+++++++++-+----+------+++-- -+++++++++++++++++++++-+------ chirality
bends SSSSSSSSSSSSS SSS SS S SSSSS SSS S S SS SSSSSSSSSSSSSSSSSS SS bends
turns TTTTTTTTTTTTTTTTTTT TTTT TTTTTT TTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >>>33< >33< >>3<< 3-turns
bridge-2 bbbbbbb CCCCCC bridge-2
bridge-1 AAAAAAAAAAAA bbbbbbb DDD* bridge-1
sheets AAAAAAAAAAAAAA AAAAAAA AAAA sheets
4-turns >>>>XXXXXX<<<<>444< >>44<< >>>>XXXXXXXXXXX<<<< 4-turns
summary hHHHHHHHHHHHHhGGGeEEEEEEEEEEEEEEeTTt S hHHHHh SSS eEEEEEEE SS hHHHHHHHHHHHHHHHHHht SS eEEEE summary
sequence YDPIHEYVNHELRKRENEFSEHKNVKIFVASYNLNGCSATTKLENWLFPENTPLADIYVVGFQEIVQLTSADPAKRREWESCVKRLLNGKCTSGPGYVQL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEETTEEEEEEEEGGGGGGEEEEEEEEEE EEEEEEEEETTEEEEEEEEE SS HHHHHHHHHHHHHH GGG TTSSSEEEEEEE Kabs/Sand
chirality ------++-+-----++++++++-+-+----- ++-----+----+------+----+-++++++++++++++++++--+-+--+++-++--++-+-+ chirality
bends SSS SSSSSS SSS SS SSSSSSSSSSSSS SSS SSSSS S bends
turns TTTT TTTTTTTT TTTT TTTTTTTTTTTTTTTT TTTTTTTTT turns
5-turns 5-turns
3-turns >33< >>3XX3<< >33< >>3<<>33< 3-turns
bridge-2 DDDDDDDD FFFFFFFFF ggggggg HHHHHH bridge-2
bridge-1 DDDDD CCCCCC EE**EEEEEE EEEEEE*EE FFFFFFFFF ggggggg bridge-1
sheets AAAAA AAAAAAAA BBBBBBBBBB BBBBBBBBB BBBBBBBBB BBBBBBB sheets
4-turns >44><44< >>>>XXXXXXXX<<<< 4-turns
summary EEEEETTEEEEEEEEeGGGGeEEEEEEEEEEe eEEEEEEEEEeTEEEEEEEEEe SShHHHHHHHHHHHHHHh gGGGgtTTtSSEEEEEEEe summary
sequence RSGQLVGTALMIFCKESCLPSIKNVEGTVKKTGLGNKGAVAIRFDYEDTGLCFITSHLAAGYTNYDERDHDYRTIASGLRFRRGRSIFNHDYVVWFGDFN sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand BSS HHHHHHHHHTT HHHHHTTBHHHHHHHTTSSSTT B S B B TTSS B STT B EEEEEESS EEEEEEE SSSB E Kabs/Sand
chirality ---+--+++++++++-+++++++++-+++++++-+++-++-----++---+++--++-+--++-+----+-+++-+--+-+--++++---+-++-+---- chirality
bends SS SSSSSSSSSS SSSSSS SSSSSSSSSSSSSS S SSSS SSS SS SSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >>><<< >33< >33< >33< >33< 3-turns
bridge-2 D B I bridge-2
bridge-1 A A B C E E C HHHHHH II**III D A bridge-1
sheets BBBBBB AAAAAAA A sheets
4-turns >>4>XX><<<< >>>4<<< >>>>X<<<< 4-turns
summary BSShHHHHHHHHHhThHHHHHhThHHHHHHHhTtStTTtB S B BtTTtS B tTTt B eEEEEEESS EEEEEEEe SSSB eE summary
sequence YRISLTYEEVVPCIAQGKLSYLFEYDQLNKQMLTGKVFPFFSELPITFPPTYKFDIGTDIYDTSDKHRVPAWTDRILYRGELVPHSYQSVPLYYSDHRPI sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand EEEEEEEEEEE HHHHHHHHHHHHHHHHHHHHHHT Kabs/Sand
chirality --+---------++++++++++++++++++++++ chirality
bends SSSSSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >>3<< 3-turns
bridge-2 II*II bridge-2
bridge-1 AAAAAAAAAAA bridge-1
sheets AAAAAAAAAAA sheets
4-turns >>>>XXXXXXXXXXXXXXXX<<<< 4-turns
summary EEEEEEEEEEEhHHHHHHHHHHHHHHHHHHHHHHht summary
sequence YATYEANIVKVDREKKKILFEELYNQRKQEVRDASQ sequence
310 320 330
Messages
chain break between 69(A 602 ) and 70(A 608 )
chain break between 134(A 672 ) and 135(A 677 )