FMO DATABASE

FMODB ID: LZ219

Calculation Name: 3QIV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QIV

Chain ID: A

ChEMBL ID:

UniProt ID: Q743I2

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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2060669.408585
FMO2-HF: Nuclear repulsion	1986590.366872
FMO2-HF: Total energy	-74079.041713
FMO2-MP2: Total energy	-74292.90778

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-1.51	3.487	6.164	-3.615	-7.545	-0.029

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.020

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	3	PHE	0	-0.071	-0.034	3.256	-2.362	-0.414	0.003	-0.867	-1.083	0.002
4	A	4	GLU	-1	-0.874	-0.932	2.626	-2.979	-1.852	0.182	-0.324	-0.984	-0.002
5	A	5	ASN	0	-0.049	-0.023	4.446	0.032	0.102	-0.001	-0.015	-0.054	0.000
6	A	6	LYS	1	0.902	0.979	7.709	0.058	0.058	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.005	0.002	9.643	0.092	0.092	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.000	0.003	12.204	-0.006	-0.006	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.000	0.005	13.032	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.015	0.011	14.115	0.029	0.029	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.034	0.029	17.050	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.006	-0.009	20.459	0.023	0.023	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.036	-0.044	17.448	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.028	0.014	18.922	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.033	0.015	21.080	-0.023	-0.023	0.000	0.000	0.000	0.000
16	A	16	GLY	0	-0.021	-0.009	21.252	0.018	0.018	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.020	-0.003	17.953	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.047	0.021	17.221	0.064	0.064	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.031	-0.002	16.373	0.036	0.036	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.036	0.018	14.802	0.045	0.045	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.056	-0.049	12.864	0.150	0.150	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.001	0.000	11.564	0.155	0.155	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.834	-0.931	10.890	0.525	0.525	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.048	-0.021	8.951	0.128	0.128	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.018	-0.016	6.912	0.623	0.623	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.018	0.014	6.206	0.413	0.413	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.929	0.977	4.949	-1.134	-1.134	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.850	-0.918	2.477	6.797	8.283	2.666	-1.507	-2.645	-0.005
29	A	29	GLY	0	0.060	0.010	2.450	-3.747	-3.226	3.264	-1.107	-2.678	-0.024
30	A	30	ALA	0	-0.052	-0.007	4.177	-1.043	-1.198	0.050	0.205	-0.101	0.000
31	A	31	ALA	0	0.003	0.001	7.456	0.005	0.005	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.034	-0.024	10.082	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.032	-0.021	12.673	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.017	-0.015	15.508	0.034	0.034	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.035	0.010	17.887	-0.043	-0.043	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.824	-0.926	21.104	0.223	0.223	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.002	0.013	23.962	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.056	-0.033	26.125	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.042	0.005	25.015	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.905	-0.941	24.075	0.074	0.074	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.029	-0.013	23.385	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.043	0.012	20.538	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.802	-0.860	19.274	0.083	0.083	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.022	-0.010	19.192	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.019	-0.002	15.461	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.012	-0.003	14.936	0.015	0.015	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.837	0.898	14.450	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.055	-0.034	12.290	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	ILE	0	0.061	0.029	9.436	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.064	-0.020	9.854	-0.073	-0.073	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.059	-0.035	11.261	-0.078	-0.078	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.919	-0.949	8.696	-0.152	-0.152	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.055	-0.008	7.164	-0.179	-0.179	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.006	0.006	6.192	-0.167	-0.167	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.029	-0.021	7.527	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.012	-0.008	10.162	0.123	0.123	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.028	0.013	13.198	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.004	-0.013	16.972	0.040	0.040	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.069	-0.043	19.721	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.026	0.018	22.860	0.016	0.016	0.000	0.000	0.000	0.000
61	A	61	VAL	0	-0.039	-0.042	23.619	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.766	-0.865	26.796	0.121	0.121	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.005	0.048	25.172	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.064	-0.059	28.167	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.868	-0.929	31.166	0.081	0.081	0.000	0.000	0.000	0.000
66	A	66	PRO	0	-0.013	-0.030	30.727	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.886	-0.946	30.343	0.074	0.074	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.011	0.039	29.185	0.003	0.003	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.036	0.010	26.223	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.885	0.931	25.628	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.036	0.031	26.520	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.008	0.023	21.801	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.021	-0.011	21.950	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.920	-0.976	22.350	0.067	0.067	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.941	0.978	21.888	-0.084	-0.084	0.000	0.000	0.000	0.000
76	A	76	THR	0	0.021	0.007	17.263	0.003	0.003	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.066	-0.020	19.053	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.064	-0.022	20.597	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.948	-0.964	17.640	0.014	0.014	0.000	0.000	0.000	0.000
80	A	80	PHE	0	0.038	-0.001	14.478	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.010	0.003	15.907	-0.017	-0.017	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.081	-0.071	17.293	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.017	-0.012	16.182	0.016	0.016	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.777	-0.853	12.563	0.075	0.075	0.000	0.000	0.000	0.000
85	A	85	TYR	0	0.019	-0.010	9.320	0.013	0.013	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.035	-0.007	14.600	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.015	0.011	14.499	0.010	0.010	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.033	-0.039	17.538	-0.038	-0.038	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.016	-0.007	19.685	0.012	0.012	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.035	-0.004	21.633	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.016	0.004	24.468	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	ILE	0	-0.045	-0.007	27.617	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.036	0.009	26.032	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.009	0.003	31.820	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.028	-0.021	35.109	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	MET	0	0.081	0.024	36.467	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.942	0.985	37.999	-0.105	-0.105	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.032	-0.025	37.908	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.889	-0.923	40.990	0.102	0.102	0.000	0.000	0.000	0.000
100	A	100	PHE	0	-0.071	-0.039	43.694	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.016	-0.009	42.250	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.029	-0.011	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	THR	0	0.013	0.001	47.989	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.096	-0.014	40.759	0.000	0.000	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.824	-0.926	43.239	0.070	0.070	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.011	-0.004	43.204	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.891	-0.948	41.549	0.076	0.076	0.000	0.000	0.000	0.000
108	A	108	TYR	0	-0.015	-0.004	35.636	0.007	0.007	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.006	-0.005	38.260	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.984	0.982	38.682	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.869	0.940	33.576	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.006	-0.018	34.063	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	MET	0	-0.034	-0.020	33.775	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.002	0.016	34.211	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.011	-0.016	28.781	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.006	-0.009	29.492	0.021	0.021	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.077	-0.026	29.837	0.011	0.011	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.870	-0.935	31.014	0.126	0.126	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.010	-0.035	28.033	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.023	-0.002	25.050	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.002	0.019	25.731	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	TRP	0	0.000	-0.007	28.041	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	123	CYS	0	0.023	0.015	23.106	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.021	0.006	23.463	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.884	0.929	24.527	-0.112	-0.112	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.031	0.001	25.012	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.047	0.020	20.476	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	TYR	0	0.024	0.022	22.174	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.917	0.971	23.628	-0.079	-0.079	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.905	0.963	21.487	-0.104	-0.104	0.000	0.000	0.000	0.000
131	A	131	MET	0	0.054	0.040	17.307	-0.020	-0.020	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.020	-0.029	20.136	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.895	0.953	22.342	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.824	0.902	13.111	-0.048	-0.048	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.007	0.016	17.754	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.007	-0.011	18.717	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.008	0.000	15.968	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.032	0.002	14.619	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.003	-0.007	16.297	0.014	0.014	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.021	0.011	15.951	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.025	-0.019	18.803	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.081	0.059	20.275	0.034	0.034	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.028	-0.025	22.658	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.009	-0.006	25.796	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	156	LEU	0	0.037	0.003	36.009	0.003	0.003	0.000	0.000	0.000	0.000
146	A	157	ALA	0	0.042	0.017	34.766	0.003	0.003	0.000	0.000	0.000	0.000
147	A	158	LYS	1	1.008	1.008	28.931	-0.211	-0.211	0.000	0.000	0.000	0.000
148	A	159	VAL	0	0.007	-0.006	30.860	0.009	0.009	0.000	0.000	0.000	0.000
149	A	160	GLY	0	0.014	0.025	32.969	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	ILE	0	0.065	0.036	26.385	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	162	ASN	0	0.006	0.018	28.247	0.020	0.020	0.000	0.000	0.000	0.000
152	A	163	GLY	0	0.011	0.001	29.597	0.001	0.001	0.000	0.000	0.000	0.000
153	A	164	LEU	0	-0.006	-0.007	28.373	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	165	THR	0	0.008	-0.014	24.564	0.004	0.004	0.000	0.000	0.000	0.000
155	A	166	GLN	0	-0.001	0.002	26.974	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	167	GLN	0	0.004	0.011	29.313	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.030	0.006	26.440	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	169	SER	0	0.023	0.029	25.707	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	170	ARG	1	0.847	0.916	26.670	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	171	GLU	-1	-0.947	-0.973	29.857	0.102	0.102	0.000	0.000	0.000	0.000
161	A	172	LEU	0	-0.066	-0.032	23.555	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	173	GLY	0	0.042	0.026	25.839	0.001	0.001	0.000	0.000	0.000	0.000
163	A	174	GLY	0	-0.034	-0.026	26.774	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	175	ARG	1	0.879	0.940	24.043	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	176	ASN	0	-0.010	-0.007	18.270	0.016	0.016	0.000	0.000	0.000	0.000
166	A	177	ILE	0	-0.004	0.004	19.677	0.009	0.009	0.000	0.000	0.000	0.000
167	A	178	ARG	1	0.812	0.935	14.906	-0.429	-0.429	0.000	0.000	0.000	0.000
168	A	179	ILE	0	-0.006	0.002	19.711	0.016	0.016	0.000	0.000	0.000	0.000
169	A	180	ASN	0	-0.004	-0.013	19.128	-0.046	-0.046	0.000	0.000	0.000	0.000
170	A	181	ALA	0	0.011	0.015	21.433	0.010	0.010	0.000	0.000	0.000	0.000
171	A	182	ILE	0	0.051	0.036	17.717	0.004	0.004	0.000	0.000	0.000	0.000
172	A	183	ALA	0	-0.024	-0.015	22.334	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	184	PRO	0	0.000	0.019	23.446	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	216	PRO	0	-0.015	-0.033	19.622	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	217	ASP	-1	-0.903	-0.943	14.594	0.590	0.590	0.000	0.000	0.000	0.000
176	A	218	ASP	-1	-0.850	-0.929	14.915	0.639	0.639	0.000	0.000	0.000	0.000
177	A	219	LEU	0	-0.071	-0.038	16.642	0.034	0.034	0.000	0.000	0.000	0.000
178	A	220	VAL	0	0.021	0.011	11.558	0.027	0.027	0.000	0.000	0.000	0.000
179	A	221	GLY	0	0.033	0.022	11.716	0.153	0.153	0.000	0.000	0.000	0.000
180	A	222	MET	0	-0.019	-0.004	12.607	0.065	0.065	0.000	0.000	0.000	0.000
181	A	223	CYS	0	-0.043	-0.025	13.951	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	224	LEU	0	0.041	0.007	7.594	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	225	PHE	0	0.016	0.015	10.733	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	226	LEU	0	-0.034	-0.012	12.204	-0.119	-0.119	0.000	0.000	0.000	0.000
185	A	227	LEU	0	-0.024	-0.003	11.195	-0.127	-0.127	0.000	0.000	0.000	0.000
186	A	228	SER	0	-0.047	-0.023	9.596	-0.086	-0.086	0.000	0.000	0.000	0.000
187	A	229	ASP	-1	-0.874	-0.945	10.900	0.090	0.090	0.000	0.000	0.000	0.000
188	A	230	GLU	-1	-0.930	-0.978	9.612	0.978	0.978	0.000	0.000	0.000	0.000
189	A	231	ALA	0	-0.056	-0.011	13.657	-0.053	-0.053	0.000	0.000	0.000	0.000
190	A	232	SER	0	-0.001	-0.008	16.151	-0.051	-0.051	0.000	0.000	0.000	0.000
191	A	233	TRP	0	-0.014	-0.010	18.071	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	234	ILE	0	-0.056	-0.015	18.188	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	235	THR	0	0.042	-0.002	20.381	0.025	0.025	0.000	0.000	0.000	0.000
194	A	236	GLY	0	-0.054	-0.028	22.925	-0.020	-0.020	0.000	0.000	0.000	0.000
195	A	237	GLN	0	-0.026	-0.004	23.439	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	238	ILE	0	-0.025	-0.018	24.000	0.015	0.015	0.000	0.000	0.000	0.000
197	A	239	PHE	0	0.017	0.004	20.853	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	240	ASN	0	-0.040	-0.022	23.764	0.006	0.006	0.000	0.000	0.000	0.000
199	A	241	VAL	0	0.022	0.011	20.799	0.004	0.004	0.000	0.000	0.000	0.000

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