FMO DATABASE

FMODB ID: JLJQ9

Calculation Name: 1MZA-A-Xray372

Preferred Name: Granzyme K

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1MZA

Chain ID: A

ChEMBL ID: CHEMBL4930

UniProt ID: P49863

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	236
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2967273.131658
FMO2-HF: Nuclear repulsion	2874334.125879
FMO2-HF: Total energy	-92939.005779
FMO2-MP2: Total energy	-93205.171329

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:14:MET)

Summations of interaction energy for fragment #1(A:14:MET)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.634	2.927	-0.032	-1.256	-1.005	-0.001

Interaction energy analysis for fragmet #1(A:14:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.053

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	16	ILE	0	0.000	0.021	3.807	0.529	2.822	-0.032	-1.256	-1.005	-0.001
4	A	17	ILE	0	-0.030	-0.024	6.439	0.823	0.823	0.000	0.000	0.000	0.000
5	A	18	GLY	0	0.056	0.031	8.851	-0.178	-0.178	0.000	0.000	0.000	0.000
6	A	19	GLY	0	0.002	0.005	12.560	-0.060	-0.060	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.936	0.975	13.120	-0.595	-0.595	0.000	0.000	0.000	0.000
8	A	21	GLU	-1	-0.848	-0.925	15.737	0.165	0.165	0.000	0.000	0.000	0.000
9	A	22	VAL	0	-0.031	-0.005	19.220	0.024	0.024	0.000	0.000	0.000	0.000
10	A	23	SER	0	0.029	0.016	21.679	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	24	PRO	0	0.087	0.096	24.189	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	25	HIS	0	0.025	0.018	27.180	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	26	SER	0	-0.078	-0.103	25.655	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.853	0.927	22.322	-0.176	-0.176	0.000	0.000	0.000	0.000
15	A	28	PRO	0	0.018	0.001	28.342	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	29	PHE	0	0.014	0.008	27.201	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	30	MET	0	-0.066	-0.021	27.342	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	31	ALA	0	0.006	0.010	30.765	0.000	0.000	0.000	0.000	0.000	0.000
19	A	32	SER	0	-0.016	-0.001	31.268	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	33	ILE	0	-0.010	-0.017	32.560	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	34	GLN	0	0.003	-0.018	32.948	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	35	TYR	0	0.036	0.025	36.000	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	37	GLY	0	0.008	0.008	37.573	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	38	GLY	0	0.003	0.010	37.716	0.001	0.001	0.000	0.000	0.000	0.000
25	A	39	HIS	0	0.011	0.010	33.357	0.004	0.004	0.000	0.000	0.000	0.000
26	A	40	HIS	0	-0.017	-0.018	27.653	0.000	0.000	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.049	-0.040	31.038	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	42	CYS	0	-0.137	-0.069	29.645	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.066	0.067	28.772	0.008	0.008	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.054	0.009	29.752	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	45	VAL	0	-0.040	-0.010	30.464	0.009	0.009	0.000	0.000	0.000	0.000
32	A	46	LEU	0	0.004	0.031	33.072	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	47	ILE	0	-0.055	-0.042	35.742	0.004	0.004	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.844	-0.941	37.963	0.023	0.023	0.000	0.000	0.000	0.000
35	A	49	PRO	0	0.026	0.015	41.148	0.000	0.000	0.000	0.000	0.000	0.000
36	A	50	GLN	0	-0.003	0.000	43.170	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	51	TRP	0	0.031	0.012	41.110	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	52	VAL	0	0.046	0.022	35.410	0.004	0.004	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.065	-0.027	34.067	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	54	THR	0	0.035	0.013	32.582	0.003	0.003	0.000	0.000	0.000	0.000
41	A	55	ALA	0	0.027	0.018	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	56	ALA	0	-0.007	-0.008	33.254	0.002	0.002	0.000	0.000	0.000	0.000
43	A	57	HIS	0	0.000	-0.013	30.942	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	59	GLN	0	0.024	0.021	34.714	0.003	0.003	0.000	0.000	0.000	0.000
45	A	60	TYR	0	0.017	-0.004	37.659	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	60	ARG	1	0.867	0.903	39.292	0.034	0.034	0.000	0.000	0.000	0.000
47	A	60	PHE	0	-0.004	0.013	38.889	0.000	0.000	0.000	0.000	0.000	0.000
48	A	60	THR	0	0.027	0.009	42.398	0.001	0.001	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.959	0.991	44.879	0.012	0.012	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.016	-0.003	46.469	0.002	0.002	0.000	0.000	0.000	0.000
51	A	62	GLN	0	-0.023	-0.012	40.417	0.001	0.001	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.016	0.003	42.028	0.000	0.000	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.006	0.022	40.636	0.002	0.002	0.000	0.000	0.000	0.000
54	A	65	THR	0	-0.028	-0.023	39.531	0.003	0.003	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.012	-0.002	36.470	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.002	0.015	34.726	0.001	0.001	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.006	-0.023	34.556	0.003	0.003	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.034	0.020	34.007	0.000	0.000	0.000	0.000	0.000	0.000
59	A	70	ALA	0	0.002	0.005	31.964	0.001	0.001	0.000	0.000	0.000	0.000
60	A	71	HIS	0	-0.089	-0.047	23.916	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.034	-0.032	27.277	0.001	0.001	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.007	-0.008	27.614	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.062	-0.026	29.541	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.979	1.000	28.438	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.041	0.029	32.999	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.735	-0.889	30.909	0.094	0.094	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.020	0.008	35.720	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.076	-0.043	34.830	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	LYS	1	0.804	0.899	32.717	-0.061	-0.061	0.000	0.000	0.000	0.000
70	A	81	GLN	0	-0.045	-0.026	37.383	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.039	0.020	38.928	0.000	0.000	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.039	-0.013	40.578	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.868	-0.932	41.761	0.011	0.011	0.000	0.000	0.000	0.000
74	A	85	ILE	0	-0.025	-0.005	39.254	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.860	0.939	43.750	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	87	LYS	1	0.934	0.953	45.252	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	88	PHE	0	0.033	0.015	39.239	0.002	0.002	0.000	0.000	0.000	0.000
78	A	89	ILE	0	-0.020	-0.011	42.273	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	90	PRO	0	0.070	0.022	40.038	0.002	0.002	0.000	0.000	0.000	0.000
80	A	91	PHE	0	-0.009	-0.014	39.465	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.026	0.003	41.251	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	ARG	0	-0.019	-0.014	36.956	0.000	0.000	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.024	0.022	43.545	0.001	0.001	0.000	0.000	0.000	0.000
84	A	95	THR	0	0.002	-0.013	41.059	0.000	0.000	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.088	-0.045	40.180	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.830	-0.919	37.482	-0.070	-0.070	0.000	0.000	0.000	0.000
87	A	98	PRO	0	-0.039	-0.011	32.930	0.004	0.004	0.000	0.000	0.000	0.000
88	A	99	GLN	0	0.025	0.001	29.132	0.000	0.000	0.000	0.000	0.000	0.000
89	A	100	SER	0	0.067	0.024	32.824	0.001	0.001	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.023	0.037	35.443	0.006	0.006	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.696	-0.841	31.703	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.061	-0.030	33.177	0.003	0.003	0.000	0.000	0.000	0.000
93	A	104	MET	0	-0.019	-0.012	35.505	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.020	0.009	37.284	0.004	0.004	0.000	0.000	0.000	0.000
95	A	106	VAL	0	0.009	-0.002	38.202	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.889	0.973	40.864	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.016	-0.004	40.209	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	109	GLN	0	0.011	-0.002	44.235	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	110	THR	0	-0.017	-0.005	46.212	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.005	-0.012	45.527	0.000	0.000	0.000	0.000	0.000	0.000
101	A	112	ALA	0	0.007	0.012	41.069	0.001	0.001	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.934	0.963	42.930	-0.036	-0.036	0.000	0.000	0.000	0.000
103	A	114	LEU	0	0.038	0.021	40.433	0.003	0.003	0.000	0.000	0.000	0.000
104	A	115	ASN	0	0.020	-0.004	38.455	0.003	0.003	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.963	0.967	35.847	-0.075	-0.075	0.000	0.000	0.000	0.000
106	A	117	HIS	0	0.021	0.016	33.295	0.000	0.000	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.010	0.028	34.430	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.947	0.971	33.926	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	120	MET	0	0.013	0.019	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.045	-0.022	30.239	0.005	0.005	0.000	0.000	0.000	0.000
111	A	122	HIS	0	0.039	0.014	34.666	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.010	0.007	34.133	0.002	0.002	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.848	0.930	31.213	0.001	0.001	0.000	0.000	0.000	0.000
114	A	125	SER	0	0.026	0.008	34.471	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.967	0.954	36.398	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.014	0.014	30.618	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.021	0.015	31.894	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	130	LEU	0	0.002	-0.013	24.888	0.008	0.008	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.981	1.000	25.211	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	132	SER	0	0.036	0.031	23.045	0.005	0.005	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.002	-0.012	19.517	0.003	0.003	0.000	0.000	0.000	0.000
122	A	134	THR	0	-0.110	-0.074	19.414	0.022	0.022	0.000	0.000	0.000	0.000
123	A	135	LYS	1	1.009	1.018	16.313	-0.291	-0.291	0.000	0.000	0.000	0.000
124	A	136	CYS	0	-0.061	-0.041	18.696	0.001	0.001	0.000	0.000	0.000	0.000
125	A	137	LYN	0	0.017	0.011	16.770	0.029	0.029	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.005	0.020	19.741	-0.022	-0.022	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.024	-0.010	20.721	0.027	0.027	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.022	-0.004	23.108	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	141	TRP	0	0.006	0.003	23.251	0.013	0.013	0.000	0.000	0.000	0.000
130	A	142	GLY	0	-0.030	0.002	22.259	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	143	ALA	0	-0.019	-0.017	21.209	0.021	0.021	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.003	-0.029	15.883	0.005	0.005	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.895	-0.923	16.143	-0.041	-0.041	0.000	0.000	0.000	0.000
134	A	146	PRO	0	0.014	-0.044	16.981	0.019	0.019	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.888	-0.924	19.918	-0.177	-0.177	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.051	-0.010	21.925	0.015	0.015	0.000	0.000	0.000	0.000
137	A	148	LEU	0	0.041	0.001	23.539	0.003	0.003	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.814	0.900	25.817	0.013	0.013	0.000	0.000	0.000	0.000
139	A	151	PRO	0	0.006	0.007	24.534	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	152	SER	0	0.014	0.020	21.204	0.009	0.009	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.770	-0.886	23.096	0.078	0.078	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.007	0.001	22.275	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.007	0.006	23.071	0.001	0.001	0.000	0.000	0.000	0.000
144	A	156	ARG	1	0.905	0.944	16.160	-0.185	-0.185	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.917	-0.970	18.080	0.229	0.229	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.010	0.011	15.777	0.057	0.057	0.000	0.000	0.000	0.000
147	A	159	THR	0	-0.003	-0.020	13.077	-0.034	-0.034	0.000	0.000	0.000	0.000
148	A	160	VAL	0	-0.021	0.004	14.554	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.019	-0.018	14.935	0.035	0.035	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.033	-0.007	17.463	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.066	0.030	17.486	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	164	SER	0	-0.016	-0.012	21.322	0.017	0.017	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.875	0.903	24.496	0.068	0.068	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.938	0.975	26.334	0.131	0.131	0.000	0.000	0.000	0.000
155	A	167	LEU	0	0.017	0.018	19.936	0.002	0.002	0.000	0.000	0.000	0.000
156	A	168	CYS	0	0.028	0.056	22.342	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	169	ASN	0	0.006	-0.001	24.499	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.054	-0.039	24.364	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	170	GLN	0	0.055	0.011	26.701	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	170	SER	0	-0.012	0.004	21.799	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.013	-0.018	17.889	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	172	TYR	0	0.041	-0.018	22.912	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	173	ASN	0	0.002	0.018	26.682	0.014	0.014	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.069	-0.036	29.263	0.007	0.007	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.962	-0.958	30.672	-0.100	-0.100	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.074	0.037	28.357	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	175	PHE	0	0.006	0.000	29.754	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	176	ILE	0	0.050	0.014	26.924	0.011	0.011	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.067	0.038	30.305	0.003	0.003	0.000	0.000	0.000	0.000
170	A	178	LYS	1	0.935	0.947	31.749	0.043	0.043	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.904	-0.941	33.126	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	180	MET	0	-0.003	0.017	29.513	0.004	0.004	0.000	0.000	0.000	0.000
173	A	181	VAL	0	-0.041	-0.027	24.619	0.000	0.000	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.005	-0.008	19.732	0.008	0.008	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.055	0.032	16.639	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.758	-0.855	10.916	-0.412	-0.412	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.022	-0.023	10.062	-0.011	-0.011	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.938	0.977	11.097	0.927	0.927	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.025	-0.002	13.079	0.023	0.023	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.027	-0.018	12.050	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	188	LYS	1	0.836	0.908	15.563	0.130	0.130	0.000	0.000	0.000	0.000
182	A	189	ASP	-1	-0.833	-0.931	12.708	-0.120	-0.120	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.104	-0.029	15.791	0.029	0.029	0.000	0.000	0.000	0.000
184	A	191	CYS	0	-0.017	0.016	18.170	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	192	LYS	1	1.002	0.994	21.203	0.050	0.050	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.003	0.014	24.643	0.013	0.013	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.804	-0.886	22.932	-0.023	-0.023	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.011	0.010	24.935	0.006	0.006	0.000	0.000	0.000	0.000
189	A	196	GLY	0	0.015	-0.014	27.767	0.008	0.008	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.011	0.024	26.913	0.006	0.006	0.000	0.000	0.000	0.000
191	A	198	PRO	0	-0.050	-0.025	26.361	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.007	0.020	22.201	0.011	0.011	0.000	0.000	0.000	0.000
193	A	200	ILE	0	-0.014	-0.030	23.942	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.923	0.958	23.446	-0.080	-0.080	0.000	0.000	0.000	0.000
195	A	207	GLY	0	0.044	0.019	25.790	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	208	VAL	0	-0.027	0.007	27.765	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	209	PHE	0	0.047	0.025	28.029	0.002	0.002	0.000	0.000	0.000	0.000
198	A	210	HIS	0	0.026	-0.016	27.275	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.015	-0.006	27.297	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	212	ILE	0	0.036	0.045	28.252	0.010	0.010	0.000	0.000	0.000	0.000
201	A	213	VAL	0	-0.014	0.016	24.152	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	214	SER	0	0.022	0.006	26.894	0.004	0.004	0.000	0.000	0.000	0.000
203	A	215	GLY	0	-0.007	-0.023	27.066	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	216	GLY	0	-0.041	-0.017	28.704	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	217	HIS	0	-0.006	0.010	24.139	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.907	-0.950	22.109	-0.180	-0.180	0.000	0.000	0.000	0.000
207	A	221	GLY	0	0.047	0.012	15.236	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	222	VAL	0	0.042	0.037	16.264	-0.061	-0.061	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.006	-0.011	14.609	0.014	0.014	0.000	0.000	0.000	0.000
210	A	223	THR	0	-0.107	-0.058	16.287	0.044	0.044	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.971	1.009	18.638	0.334	0.334	0.000	0.000	0.000	0.000
212	A	225	PRO	0	-0.025	0.015	18.697	0.016	0.016	0.000	0.000	0.000	0.000
213	A	226	GLY	0	0.027	0.019	19.637	0.015	0.015	0.000	0.000	0.000	0.000
214	A	227	ILE	0	0.041	0.012	21.541	0.001	0.001	0.000	0.000	0.000	0.000
215	A	228	TYR	0	-0.040	-0.024	20.856	0.009	0.009	0.000	0.000	0.000	0.000
216	A	229	THR	0	0.017	-0.004	26.873	-0.009	-0.009	0.000	0.000	0.000	0.000
217	A	230	LEU	0	-0.028	-0.018	28.665	0.010	0.010	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.077	0.044	31.108	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	232	THR	0	-0.070	-0.038	33.890	0.006	0.006	0.000	0.000	0.000	0.000
220	A	232	LYS	1	0.887	0.926	36.161	0.000	0.000	0.000	0.000	0.000	0.000
221	A	233	LYS	1	0.926	0.998	38.467	0.035	0.035	0.000	0.000	0.000	0.000
222	A	234	TYR	0	0.013	-0.027	35.190	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	GLN	0	0.026	0.016	36.519	0.003	0.003	0.000	0.000	0.000	0.000
224	A	236	THR	0	0.020	0.002	40.162	0.003	0.003	0.000	0.000	0.000	0.000
225	A	237	TRP	0	0.003	0.038	38.145	0.001	0.001	0.000	0.000	0.000	0.000
226	A	238	ILE	0	0.010	-0.021	37.547	0.001	0.001	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.951	0.969	42.174	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	240	SER	0	-0.040	-0.031	44.931	0.001	0.001	0.000	0.000	0.000	0.000
229	A	241	ASN	0	-0.044	-0.032	44.712	0.000	0.000	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.063	-0.002	42.762	0.001	0.001	0.000	0.000	0.000	0.000
231	A	243	VAL	0	0.009	0.022	46.590	0.002	0.002	0.000	0.000	0.000	0.000
232	A	244	PRO	0	-0.043	-0.029	50.399	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	245	PRO	0	-0.022	-0.036	48.077	0.000	0.000	0.000	0.000	0.000	0.000
234	A	246	HIS	0	0.051	0.042	51.117	0.001	0.001	0.000	0.000	0.000	0.000
235	A	247	THR	0	-0.015	-0.020	54.054	0.001	0.001	0.000	0.000	0.000	0.000
236	A	248	ASN	0	0.035	0.043	56.692	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:MET)