FMO DATABASE

FMODB ID: 4JRGN

Calculation Name: 2FD5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FD5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZ91

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1699472.931684
FMO2-HF: Nuclear repulsion	1632113.172193
FMO2-HF: Total energy	-67359.759491
FMO2-MP2: Total energy	-67555.800474

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.
-2.224	-0.453	-0.018	-0.895	-0.857	0.003

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 : -0.001 / 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	3	ASP	-1	-0.761	-0.843	3.877	-1.102	0.669	-0.018	-0.895	-0.857	0.003
4	A	4	LYS	1	0.935	0.939	6.663	-0.697	-0.697	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.946	1.006	9.760	0.260	0.260	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.018	-0.031	8.468	0.122	0.122	0.000	0.000	0.000	0.000
7	A	7	GLN	0	0.035	0.020	6.463	-0.174	-0.174	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.051	-0.043	9.513	0.079	0.079	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.751	0.837	13.170	0.158	0.158	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.023	0.013	11.273	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.832	0.915	12.577	-0.391	-0.391	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.016	-0.005	15.039	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.033	0.015	16.247	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.026	0.032	16.592	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.002	0.002	17.538	-0.010	-0.010	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.008	-0.012	20.645	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.024	-0.027	19.201	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.040	-0.018	20.760	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.037	0.012	23.153	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.040	-0.003	24.778	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.044	-0.022	23.021	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.956	-0.961	25.724	0.093	0.093	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.747	0.842	28.623	-0.066	-0.066	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.051	0.047	30.289	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.004	-0.037	29.458	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.049	-0.028	30.459	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.870	-0.915	33.307	0.042	0.042	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.005	0.021	28.376	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.019	-0.040	29.871	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.036	-0.006	25.226	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.005	-0.001	25.700	0.012	0.012	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.735	-0.819	26.490	0.075	0.075	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.017	0.022	21.975	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.052	-0.019	20.295	0.019	0.019	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.022	0.012	21.684	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.001	-0.003	22.736	0.022	0.022	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.012	0.021	17.964	0.028	0.028	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.003	0.016	17.647	0.059	0.059	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.082	-0.051	15.914	0.030	0.030	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.031	0.006	20.026	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.064	0.020	22.505	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.015	0.008	24.632	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.010	-0.004	20.995	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.014	0.000	20.882	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.051	0.006	21.830	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.048	0.000	19.541	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.091	-0.045	14.901	-0.061	-0.061	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.060	0.022	18.512	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.032	0.013	22.769	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.018	-0.001	26.404	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.847	0.901	26.545	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.854	-0.930	27.272	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.020	-0.002	25.846	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.022	-0.003	21.357	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.018	-0.007	23.380	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.001	0.011	25.880	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.754	-0.844	18.422	-0.155	-0.155	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.008	-0.013	21.155	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	59	PHE	0	0.000	-0.008	22.203	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.919	-0.977	23.347	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.035	-0.011	15.975	0.021	0.021	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.013	-0.001	20.515	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.021	-0.016	22.165	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.005	-0.008	21.706	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.898	0.947	16.579	0.124	0.124	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.811	0.891	20.824	0.028	0.028	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.906	0.945	24.471	0.130	0.130	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.880	-0.930	17.771	-0.200	-0.200	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.010	-0.014	20.945	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.037	-0.012	23.240	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.007	-0.001	24.981	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.960	-0.978	20.656	-0.129	-0.129	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.086	-0.038	24.570	0.012	0.012	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.852	-0.932	28.351	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	75	PRO	0	-0.031	-0.028	28.940	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.023	0.002	31.994	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.064	-0.015	32.439	0.007	0.007	0.000	0.000	0.000	0.000
78	A	78	SER	0	-0.002	-0.035	35.835	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.074	0.034	37.258	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.880	0.930	37.756	0.034	0.034	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.845	-0.882	36.901	-0.047	-0.047	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.805	0.875	32.009	0.083	0.083	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.753	0.853	33.780	0.050	0.050	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.006	0.003	35.800	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.016	-0.002	31.369	0.006	0.006	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.013	0.017	31.019	0.004	0.004	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.022	-0.004	31.921	0.006	0.006	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.049	-0.030	33.422	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.003	0.002	28.272	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.006	-0.009	30.089	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.002	0.012	31.275	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.007	-0.008	30.312	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.895	0.926	32.415	-0.031	-0.031	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.891	0.944	26.096	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	95	HIS	0	0.025	0.019	27.318	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.767	0.835	29.234	-0.034	-0.034	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.821	-0.889	30.938	0.049	0.049	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.007	0.002	26.904	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.011	0.021	25.450	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.016	-0.038	23.422	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.881	-0.929	18.081	0.114	0.114	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.014	0.012	19.048	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.027	0.029	21.315	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	104	CYS	0	0.003	0.010	24.419	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.066	0.035	25.776	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.020	0.028	28.364	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.031	-0.024	30.994	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.014	0.008	30.762	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.029	-0.008	29.827	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.003	0.007	33.207	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.002	0.006	36.022	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.785	-0.889	32.966	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.037	0.009	33.338	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.037	-0.012	35.888	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.845	0.915	38.475	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.005	0.028	32.143	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.012	-0.003	32.542	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.768	-0.875	33.781	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.026	0.026	31.082	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.031	0.000	28.863	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	121	ARG	1	0.860	0.915	31.902	0.043	0.043	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.831	-0.895	32.283	-0.101	-0.101	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.035	-0.009	27.464	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.017	-0.010	30.475	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.030	-0.022	32.595	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.918	0.944	29.345	0.112	0.112	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.015	0.006	27.417	-0.013	-0.013	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.006	-0.011	30.657	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.890	-0.945	34.053	-0.084	-0.084	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.014	0.006	28.590	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.042	-0.013	28.517	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.021	0.008	32.300	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.021	-0.019	34.203	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.075	-0.044	31.157	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.036	-0.014	32.977	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.011	0.011	35.616	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.844	-0.909	37.613	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.062	-0.050	40.514	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.027	0.011	43.147	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.823	-0.890	44.912	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.796	-0.873	41.004	-0.051	-0.051	0.000	0.000	0.000	0.000
142	A	142	THR	0	-0.025	-0.021	40.981	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.881	-0.947	41.388	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.059	-0.021	42.169	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.039	0.014	37.602	0.002	0.002	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.009	0.002	38.279	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.001	-0.004	39.824	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.691	-0.828	38.303	-0.030	-0.030	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.000	-0.001	33.345	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.026	-0.006	36.551	0.004	0.004	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.028	-0.011	39.199	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.020	-0.007	33.944	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.005	-0.004	33.342	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.015	0.005	35.414	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.021	0.009	38.688	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.046	-0.028	31.230	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.012	0.017	35.771	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.003	0.004	37.043	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.004	-0.006	37.164	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.856	0.916	29.447	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.024	-0.004	36.628	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.059	-0.029	39.658	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.025	0.037	38.063	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.041	-0.038	35.782	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.067	0.031	38.479	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.936	-0.969	41.756	0.021	0.021	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.007	-0.007	44.117	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.035	0.026	38.936	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.760	-0.883	38.735	0.025	0.025	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.889	0.953	40.581	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.017	0.019	40.489	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.005	0.001	35.736	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.882	0.943	39.140	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.015	0.000	41.411	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.029	0.014	39.837	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.866	0.924	35.802	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.066	-0.035	40.030	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.016	0.009	43.431	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.042	-0.004	38.312	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.077	-0.062	41.077	-0.003	-0.003	0.000	0.000	0.000	0.000

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