FMO DATABASE

FMODB ID: LZ8N9

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	OptAll
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	-2969396.704321
FMO2-HF: Nuclear repulsion	2876455.176366
FMO2-HF: Total energy	-92941.527955
FMO2-MP2: Total energy	-93207.504585

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.
1.732	3.632	-0.007	-1.072	-0.82	0.002

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 : 0.009 / q_NPA : -0.008

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	-0.034	-0.013	3.807	-0.949	0.951	-0.007	-1.072	-0.820	0.002
4	A	17	ILE	0	-0.019	-0.010	5.774	0.266	0.266	0.000	0.000	0.000	0.000
5	A	18	GLY	0	0.032	0.014	7.492	0.118	0.118	0.000	0.000	0.000	0.000
6	A	19	GLY	0	0.017	0.021	11.328	0.056	0.056	0.000	0.000	0.000	0.000
7	A	20	LYS	1	0.874	0.936	13.420	0.237	0.237	0.000	0.000	0.000	0.000
8	A	21	GLU	-1	-0.705	-0.827	14.654	-0.191	-0.191	0.000	0.000	0.000	0.000
9	A	22	VAL	0	-0.073	-0.029	17.927	0.021	0.021	0.000	0.000	0.000	0.000
10	A	23	SER	0	0.059	0.022	20.554	0.016	0.016	0.000	0.000	0.000	0.000
11	A	24	PRO	0	0.058	0.037	23.010	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	25	HIS	0	-0.009	-0.004	25.963	0.009	0.009	0.000	0.000	0.000	0.000
13	A	26	SER	0	-0.079	-0.045	24.295	0.001	0.001	0.000	0.000	0.000	0.000
14	A	27	ARG	1	0.802	0.875	21.028	0.142	0.142	0.000	0.000	0.000	0.000
15	A	28	PRO	0	0.041	0.019	27.396	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	29	PHE	0	0.009	0.018	26.500	0.005	0.005	0.000	0.000	0.000	0.000
17	A	30	MET	0	-0.056	-0.013	26.195	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	31	ALA	0	-0.018	-0.003	29.744	0.011	0.011	0.000	0.000	0.000	0.000
19	A	32	SER	0	-0.003	-0.017	30.000	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	33	ILE	0	0.007	-0.006	31.225	0.014	0.014	0.000	0.000	0.000	0.000
21	A	34	GLN	0	-0.011	-0.029	32.008	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	35	TYR	0	0.041	0.021	34.863	0.005	0.005	0.000	0.000	0.000	0.000
23	A	37	GLY	0	-0.003	0.004	36.733	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	38	GLY	0	0.003	0.012	36.537	0.002	0.002	0.000	0.000	0.000	0.000
25	A	39	HIS	0	0.016	0.023	32.698	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	40	HIS	0	-0.020	0.010	26.799	0.016	0.016	0.000	0.000	0.000	0.000
27	A	41	VAL	0	-0.018	-0.018	30.039	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	42	CYS	0	-0.109	-0.034	28.553	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	43	GLY	0	0.049	0.044	27.567	0.012	0.012	0.000	0.000	0.000	0.000
30	A	44	GLY	0	0.056	0.022	28.503	0.003	0.003	0.000	0.000	0.000	0.000
31	A	45	VAL	0	-0.050	-0.025	29.882	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	46	LEU	0	0.011	0.016	32.286	0.004	0.004	0.000	0.000	0.000	0.000
33	A	47	ILE	0	-0.032	-0.034	35.383	0.000	0.000	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.789	-0.908	37.515	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	49	PRO	0	0.015	0.001	40.475	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	50	GLN	0	-0.009	0.001	42.265	0.000	0.000	0.000	0.000	0.000	0.000
37	A	51	TRP	0	0.024	0.017	40.725	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	52	VAL	0	0.012	0.006	34.605	0.000	0.000	0.000	0.000	0.000	0.000
39	A	53	LEU	0	-0.041	-0.017	33.817	0.002	0.002	0.000	0.000	0.000	0.000
40	A	54	THR	0	0.021	-0.003	31.631	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	55	ALA	0	0.048	0.026	30.645	0.004	0.004	0.000	0.000	0.000	0.000
42	A	56	ALA	0	-0.025	-0.018	32.756	0.007	0.007	0.000	0.000	0.000	0.000
43	A	57	HIS	0	0.036	-0.001	30.041	0.008	0.008	0.000	0.000	0.000	0.000
44	A	59	GLN	0	0.015	0.020	33.880	0.005	0.005	0.000	0.000	0.000	0.000
45	A	60	TYR	0	0.060	0.023	36.334	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	60	ARG	1	0.804	0.867	38.172	0.150	0.150	0.000	0.000	0.000	0.000
47	A	60	PHE	0	0.000	0.017	37.963	0.005	0.005	0.000	0.000	0.000	0.000
48	A	60	THR	0	-0.015	-0.021	41.387	0.005	0.005	0.000	0.000	0.000	0.000
49	A	60	LYS	1	0.956	0.980	43.732	0.085	0.085	0.000	0.000	0.000	0.000
50	A	61	GLY	0	0.031	0.007	44.925	0.005	0.005	0.000	0.000	0.000	0.000
51	A	62	GLN	0	0.016	0.021	40.102	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	63	SER	0	0.038	0.011	40.890	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	64	PRO	0	0.012	0.030	39.581	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	65	THR	0	-0.015	-0.023	38.287	0.005	0.005	0.000	0.000	0.000	0.000
55	A	66	VAL	0	0.001	-0.004	34.824	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.020	0.002	33.428	0.009	0.009	0.000	0.000	0.000	0.000
57	A	68	LEU	0	0.021	0.003	33.325	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	69	GLY	0	0.036	0.015	33.276	0.004	0.004	0.000	0.000	0.000	0.000
59	A	70	ALA	0	-0.013	0.000	30.771	0.007	0.007	0.000	0.000	0.000	0.000
60	A	71	HIS	0	-0.061	-0.038	22.637	0.000	0.000	0.000	0.000	0.000	0.000
61	A	72	SER	0	-0.022	-0.028	26.090	-0.014	-0.014	0.000	0.000	0.000	0.000
62	A	73	LEU	0	-0.011	-0.003	26.803	0.011	0.011	0.000	0.000	0.000	0.000
63	A	74	SER	0	-0.046	-0.058	28.653	0.014	0.014	0.000	0.000	0.000	0.000
64	A	75	LYS	1	0.872	0.932	27.165	0.128	0.128	0.000	0.000	0.000	0.000
65	A	76	ASN	0	0.029	0.017	32.202	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	77	GLU	-1	-0.693	-0.863	29.867	-0.099	-0.099	0.000	0.000	0.000	0.000
67	A	78	ALA	0	0.008	0.001	34.455	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	79	SER	0	-0.031	-0.016	33.579	0.003	0.003	0.000	0.000	0.000	0.000
69	A	80	LYS	1	0.775	0.887	31.823	0.102	0.102	0.000	0.000	0.000	0.000
70	A	81	GLN	0	0.025	0.007	36.331	0.007	0.007	0.000	0.000	0.000	0.000
71	A	82	THR	0	0.031	0.018	37.785	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	83	LEU	0	-0.049	-0.017	39.091	0.006	0.006	0.000	0.000	0.000	0.000
73	A	84	GLU	-1	-0.816	-0.897	40.416	-0.082	-0.082	0.000	0.000	0.000	0.000
74	A	85	ILE	0	-0.040	-0.013	38.233	0.001	0.001	0.000	0.000	0.000	0.000
75	A	86	LYS	1	0.814	0.909	42.776	0.071	0.071	0.000	0.000	0.000	0.000
76	A	87	LYS	1	0.957	0.973	44.568	0.084	0.084	0.000	0.000	0.000	0.000
77	A	88	PHE	0	0.031	0.012	37.953	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	89	ILE	0	-0.027	-0.018	41.320	0.005	0.005	0.000	0.000	0.000	0.000
79	A	90	PRO	0	0.060	0.027	39.370	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	91	PHE	0	0.006	-0.007	39.265	0.007	0.007	0.000	0.000	0.000	0.000
81	A	92	SER	0	0.008	-0.001	41.003	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	93	ARG	0	-0.019	0.030	37.320	0.003	0.003	0.000	0.000	0.000	0.000
83	A	94	VAL	0	0.037	0.019	43.269	0.002	0.002	0.000	0.000	0.000	0.000
84	A	95	THR	0	0.018	0.013	41.253	0.003	0.003	0.000	0.000	0.000	0.000
85	A	96	SER	0	-0.075	-0.050	40.258	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	97	ASP	-1	-0.799	-0.908	37.777	-0.165	-0.165	0.000	0.000	0.000	0.000
87	A	98	PRO	0	0.015	0.003	32.734	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	99	GLN	0	-0.013	-0.014	29.419	0.009	0.009	0.000	0.000	0.000	0.000
89	A	100	SER	0	-0.014	0.013	32.612	0.003	0.003	0.000	0.000	0.000	0.000
90	A	101	ASN	0	-0.041	-0.040	35.703	0.007	0.007	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.682	-0.833	31.423	-0.199	-0.199	0.000	0.000	0.000	0.000
92	A	103	ILE	0	-0.074	-0.019	32.913	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	104	MET	0	-0.030	-0.009	35.202	0.010	0.010	0.000	0.000	0.000	0.000
94	A	105	LEU	0	-0.019	0.010	36.576	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	106	VAL	0	0.006	-0.005	37.063	0.000	0.000	0.000	0.000	0.000	0.000
96	A	107	LYS	1	0.842	0.943	40.081	0.080	0.080	0.000	0.000	0.000	0.000
97	A	108	LEU	0	0.035	0.007	39.034	0.000	0.000	0.000	0.000	0.000	0.000
98	A	109	GLN	0	-0.001	-0.008	43.130	0.005	0.005	0.000	0.000	0.000	0.000
99	A	110	THR	0	0.031	0.014	44.779	0.004	0.004	0.000	0.000	0.000	0.000
100	A	111	ALA	0	0.005	-0.001	44.507	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	112	ALA	0	-0.008	-0.003	39.799	0.002	0.002	0.000	0.000	0.000	0.000
102	A	113	LYS	1	0.866	0.930	41.882	0.063	0.063	0.000	0.000	0.000	0.000
103	A	114	LEU	0	0.034	0.008	39.524	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	115	ASN	0	0.007	-0.005	37.189	0.005	0.005	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.969	0.971	34.858	0.027	0.027	0.000	0.000	0.000	0.000
106	A	117	HIS	0	0.037	0.020	31.771	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	118	VAL	0	-0.021	0.005	33.413	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	119	LYS	1	0.910	0.961	33.838	0.085	0.085	0.000	0.000	0.000	0.000
109	A	120	MET	0	0.005	0.019	34.502	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	121	LEU	0	-0.041	-0.025	29.568	0.005	0.005	0.000	0.000	0.000	0.000
111	A	122	HIS	0	0.043	0.018	33.978	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	123	ILE	0	0.026	0.019	33.935	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	124	ARG	1	0.840	0.919	30.879	0.158	0.158	0.000	0.000	0.000	0.000
114	A	125	SER	0	0.036	0.020	34.558	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	126	LYS	1	0.970	0.963	36.610	0.070	0.070	0.000	0.000	0.000	0.000
116	A	128	THR	0	-0.003	0.014	30.954	0.002	0.002	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.037	0.024	32.176	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	130	LEU	0	-0.012	-0.017	24.902	0.002	0.002	0.000	0.000	0.000	0.000
119	A	131	ARG	1	0.963	0.993	24.050	0.157	0.157	0.000	0.000	0.000	0.000
120	A	132	SER	0	0.080	0.039	22.950	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	133	GLY	0	0.001	0.003	19.571	0.023	0.023	0.000	0.000	0.000	0.000
122	A	134	THR	0	-0.113	-0.075	19.829	0.021	0.021	0.000	0.000	0.000	0.000
123	A	135	LYS	1	0.993	1.008	15.665	0.194	0.194	0.000	0.000	0.000	0.000
124	A	136	CYS	0	-0.069	-0.036	18.773	0.031	0.031	0.000	0.000	0.000	0.000
125	A	137	LYN	0	-0.005	-0.003	16.931	-0.022	-0.022	0.000	0.000	0.000	0.000
126	A	138	VAL	0	0.004	0.002	19.386	0.023	0.023	0.000	0.000	0.000	0.000
127	A	139	THR	0	-0.009	-0.003	19.915	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	140	GLY	0	0.037	-0.001	22.135	0.012	0.012	0.000	0.000	0.000	0.000
129	A	141	TRP	0	-0.023	-0.011	22.079	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	142	GLY	0	-0.026	0.000	21.218	0.003	0.003	0.000	0.000	0.000	0.000
131	A	143	ALA	0	-0.011	-0.016	20.023	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	144	THR	0	-0.026	-0.047	14.890	0.001	0.001	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.868	-0.898	15.127	-0.637	-0.637	0.000	0.000	0.000	0.000
134	A	146	PRO	0	0.017	-0.026	16.455	0.058	0.058	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.900	-0.943	19.469	-0.426	-0.426	0.000	0.000	0.000	0.000
136	A	148	SER	0	-0.026	-0.001	21.215	0.055	0.055	0.000	0.000	0.000	0.000
137	A	148	LEU	0	0.023	-0.007	22.985	0.008	0.008	0.000	0.000	0.000	0.000
138	A	149	ARG	1	0.783	0.868	24.969	0.221	0.221	0.000	0.000	0.000	0.000
139	A	151	PRO	0	0.019	0.016	23.771	-0.025	-0.025	0.000	0.000	0.000	0.000
140	A	152	SER	0	0.006	0.006	20.420	0.000	0.000	0.000	0.000	0.000	0.000
141	A	153	ASP	-1	-0.723	-0.813	22.335	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	154	THR	0	-0.028	-0.026	21.241	0.011	0.011	0.000	0.000	0.000	0.000
143	A	155	LEU	0	-0.023	0.021	22.269	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	156	ARG	1	0.851	0.903	16.128	0.336	0.336	0.000	0.000	0.000	0.000
145	A	157	GLU	-1	-0.818	-0.893	17.145	-0.176	-0.176	0.000	0.000	0.000	0.000
146	A	158	VAL	0	0.022	0.022	15.039	-0.041	-0.041	0.000	0.000	0.000	0.000
147	A	159	THR	0	-0.062	-0.039	13.007	0.095	0.095	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.043	0.031	14.564	-0.077	-0.077	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.010	-0.008	14.958	0.094	0.094	0.000	0.000	0.000	0.000
150	A	162	VAL	0	-0.029	-0.018	17.576	-0.019	-0.019	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.069	0.036	17.314	0.021	0.021	0.000	0.000	0.000	0.000
152	A	164	SER	0	-0.025	-0.023	21.251	0.037	0.037	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.898	0.924	24.578	0.182	0.182	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.962	0.991	26.921	0.226	0.226	0.000	0.000	0.000	0.000
155	A	167	LEU	0	0.005	0.018	20.047	0.011	0.011	0.000	0.000	0.000	0.000
156	A	168	CYS	0	0.018	0.035	22.414	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	169	ASN	0	0.039	0.006	24.479	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	170	SER	0	-0.045	-0.019	24.394	0.009	0.009	0.000	0.000	0.000	0.000
159	A	170	GLN	0	0.065	0.020	26.397	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	170	SER	0	0.012	0.020	21.666	0.001	0.001	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.030	-0.006	17.851	-0.067	-0.067	0.000	0.000	0.000	0.000
162	A	172	TYR	0	0.048	-0.005	23.058	0.002	0.002	0.000	0.000	0.000	0.000
163	A	173	ASN	0	-0.030	-0.006	26.620	0.021	0.021	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.043	-0.019	29.207	0.017	0.017	0.000	0.000	0.000	0.000
165	A	173	ASP	-1	-0.958	-0.959	30.461	-0.201	-0.201	0.000	0.000	0.000	0.000
166	A	174	PRO	0	0.062	0.018	28.595	-0.015	-0.015	0.000	0.000	0.000	0.000
167	A	175	PHE	0	-0.003	0.008	30.027	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	176	ILE	0	-0.006	-0.009	27.058	0.007	0.007	0.000	0.000	0.000	0.000
169	A	177	THR	0	0.072	0.006	30.441	0.012	0.012	0.000	0.000	0.000	0.000
170	A	178	LYS	1	0.938	0.951	32.089	0.124	0.124	0.000	0.000	0.000	0.000
171	A	179	ASP	-1	-0.841	-0.888	33.413	-0.140	-0.140	0.000	0.000	0.000	0.000
172	A	180	MET	0	0.015	0.048	29.621	0.004	0.004	0.000	0.000	0.000	0.000
173	A	181	VAL	0	-0.041	-0.024	24.796	0.006	0.006	0.000	0.000	0.000	0.000
174	A	183	ALA	0	-0.039	-0.026	19.761	0.018	0.018	0.000	0.000	0.000	0.000
175	A	184	GLY	0	0.093	0.045	16.539	0.003	0.003	0.000	0.000	0.000	0.000
176	A	185	ASP	-1	-0.774	-0.879	10.576	-1.261	-1.261	0.000	0.000	0.000	0.000
177	A	186	ALA	0	-0.031	-0.019	10.497	0.119	0.119	0.000	0.000	0.000	0.000
178	A	187	LYS	1	0.920	0.969	8.433	2.402	2.402	0.000	0.000	0.000	0.000
179	A	188	GLY	0	0.007	0.003	12.904	0.095	0.095	0.000	0.000	0.000	0.000
180	A	188	GLN	0	-0.057	-0.038	11.448	0.099	0.099	0.000	0.000	0.000	0.000
181	A	188	LYS	1	0.793	0.881	15.459	0.489	0.489	0.000	0.000	0.000	0.000
182	A	189	ASP	-1	-0.839	-0.921	12.473	-1.132	-1.132	0.000	0.000	0.000	0.000
183	A	190	SER	0	-0.049	-0.019	15.094	0.014	0.014	0.000	0.000	0.000	0.000
184	A	191	CYS	0	-0.006	0.023	17.780	0.002	0.002	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.967	0.985	20.074	0.295	0.295	0.000	0.000	0.000	0.000
186	A	193	GLY	0	0.028	0.019	23.639	0.006	0.006	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.817	-0.911	21.814	-0.355	-0.355	0.000	0.000	0.000	0.000
188	A	195	ALA	0	0.020	0.015	23.878	0.013	0.013	0.000	0.000	0.000	0.000
189	A	196	GLY	0	0.019	-0.015	26.906	0.014	0.014	0.000	0.000	0.000	0.000
190	A	197	GLY	0	0.009	0.016	25.898	0.016	0.016	0.000	0.000	0.000	0.000
191	A	198	PRO	0	-0.058	-0.018	25.780	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.013	0.016	22.275	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	200	ILE	0	-0.006	-0.017	23.726	0.025	0.025	0.000	0.000	0.000	0.000
194	A	202	LYS	1	0.945	0.955	23.612	0.120	0.120	0.000	0.000	0.000	0.000
195	A	207	GLY	0	0.054	0.038	25.687	0.013	0.013	0.000	0.000	0.000	0.000
196	A	208	VAL	0	-0.035	-0.006	27.558	0.007	0.007	0.000	0.000	0.000	0.000
197	A	209	PHE	0	0.046	0.016	28.029	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	210	HIS	0	0.010	-0.008	27.357	0.008	0.008	0.000	0.000	0.000	0.000
199	A	211	ALA	0	-0.006	-0.004	27.151	0.005	0.005	0.000	0.000	0.000	0.000
200	A	212	ILE	0	0.007	0.022	28.285	0.001	0.001	0.000	0.000	0.000	0.000
201	A	213	VAL	0	-0.025	-0.011	23.554	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	214	SER	0	0.025	0.007	26.409	0.013	0.013	0.000	0.000	0.000	0.000
203	A	215	GLY	0	0.004	-0.004	26.824	-0.024	-0.024	0.000	0.000	0.000	0.000
204	A	216	GLY	0	-0.014	-0.010	28.494	0.002	0.002	0.000	0.000	0.000	0.000
205	A	217	HIS	0	-0.031	-0.019	23.624	0.004	0.004	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.861	-0.931	21.787	-0.442	-0.442	0.000	0.000	0.000	0.000
207	A	221	GLY	0	0.048	0.020	14.735	0.008	0.008	0.000	0.000	0.000	0.000
208	A	222	VAL	0	0.004	0.015	15.734	-0.047	-0.047	0.000	0.000	0.000	0.000
209	A	223	ALA	0	0.025	0.001	14.452	0.011	0.011	0.000	0.000	0.000	0.000
210	A	223	THR	0	-0.075	-0.063	16.188	0.083	0.083	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.915	0.980	18.633	0.590	0.590	0.000	0.000	0.000	0.000
212	A	225	PRO	0	-0.016	0.012	18.694	-0.020	-0.020	0.000	0.000	0.000	0.000
213	A	226	GLY	0	0.023	0.019	19.662	0.042	0.042	0.000	0.000	0.000	0.000
214	A	227	ILE	0	0.021	0.001	21.727	0.013	0.013	0.000	0.000	0.000	0.000
215	A	228	TYR	0	-0.020	-0.008	20.857	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	229	THR	0	0.005	-0.010	26.991	0.005	0.005	0.000	0.000	0.000	0.000
217	A	230	LEU	0	-0.033	-0.015	28.827	0.007	0.007	0.000	0.000	0.000	0.000
218	A	231	LEU	0	0.065	0.035	31.213	0.013	0.013	0.000	0.000	0.000	0.000
219	A	232	THR	0	-0.089	-0.060	33.868	0.011	0.011	0.000	0.000	0.000	0.000
220	A	232	LYS	1	0.888	0.918	36.229	0.095	0.095	0.000	0.000	0.000	0.000
221	A	233	LYS	1	0.858	0.961	37.516	0.147	0.147	0.000	0.000	0.000	0.000
222	A	234	TYR	0	0.028	0.008	34.991	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	GLN	0	0.024	0.006	36.395	0.012	0.012	0.000	0.000	0.000	0.000
224	A	236	THR	0	-0.007	-0.010	40.074	0.006	0.006	0.000	0.000	0.000	0.000
225	A	237	TRP	0	0.021	0.032	37.988	0.003	0.003	0.000	0.000	0.000	0.000
226	A	238	ILE	0	0.034	0.016	37.383	0.003	0.003	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.942	0.964	41.992	0.073	0.073	0.000	0.000	0.000	0.000
228	A	240	SER	0	-0.039	-0.036	44.768	0.005	0.005	0.000	0.000	0.000	0.000
229	A	241	ASN	0	-0.052	-0.034	44.065	0.003	0.003	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.058	-0.023	42.092	0.001	0.001	0.000	0.000	0.000	0.000
231	A	243	VAL	0	0.007	0.033	45.985	0.003	0.003	0.000	0.000	0.000	0.000
232	A	244	PRO	0	-0.012	-0.008	49.880	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	PRO	0	-0.036	-0.038	47.389	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	246	HIS	0	0.064	0.036	50.432	0.000	0.000	0.000	0.000	0.000	0.000
235	A	247	THR	0	-0.038	-0.023	53.548	0.000	0.000	0.000	0.000	0.000	0.000
236	A	248	ASN	0	0.029	0.031	56.124	-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)