FMO DATABASE

FMODB ID: QV75Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1695131.095152
FMO2-HF: Nuclear repulsion	1627772.33476
FMO2-HF: Total energy	-67358.760391
FMO2-MP2: Total energy	-67554.859469

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.
-3.326	-1.161	-0.036	-1.073	-1.056	0.004

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 : -0.004 / q_NPA : -0.010

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	-0.755	-0.835	3.753	-2.784	-0.619	-0.036	-1.073	-1.056	0.004
4	A	4	LYS	1	0.994	0.977	6.643	-0.442	-0.442	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.981	1.016	9.815	0.470	0.470	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.012	-0.058	8.200	0.159	0.159	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.022	-0.012	6.606	-0.166	-0.166	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.033	-0.031	9.667	0.073	0.073	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.820	0.889	13.257	0.176	0.176	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.019	0.010	11.216	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.867	0.928	12.489	-0.446	-0.446	0.000	0.000	0.000	0.000
12	A	12	ILE	0	-0.016	0.003	14.920	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.020	0.007	16.004	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.020	0.014	16.452	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.005	0.003	17.396	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.015	-0.015	20.504	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.021	-0.013	18.970	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.018	0.014	20.683	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.013	0.006	23.059	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.034	0.003	24.588	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.060	-0.038	22.987	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-1.009	-0.998	26.379	0.131	0.131	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.847	0.906	28.051	-0.093	-0.093	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.048	0.049	30.053	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.012	-0.036	29.508	0.006	0.006	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.067	-0.029	30.507	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.955	-0.974	32.990	0.054	0.054	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.004	0.016	28.239	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.028	0.020	30.195	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.026	-0.007	25.644	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.015	-0.010	25.976	0.013	0.013	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.771	-0.889	26.827	0.096	0.096	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.013	0.023	22.159	0.018	0.018	0.000	0.000	0.000	0.000
34	A	34	MET	0	-0.049	-0.024	20.167	0.022	0.022	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.028	0.012	22.015	0.028	0.028	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.004	-0.002	22.976	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.011	0.011	18.021	0.033	0.033	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.007	0.004	18.037	0.058	0.058	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.105	-0.049	16.063	0.023	0.023	0.000	0.000	0.000	0.000
40	A	40	THR	0	0.039	0.004	20.121	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.061	0.018	22.202	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.001	-0.001	24.883	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.012	-0.005	20.958	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	PHE	0	0.025	0.009	21.123	-0.018	-0.018	0.000	0.000	0.000	0.000
45	A	45	TYR	0	0.036	0.001	22.205	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	ALA	0	-0.052	-0.001	20.171	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.091	-0.044	15.177	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.010	0.004	18.207	-0.025	-0.025	0.000	0.000	0.000	0.000
49	A	49	GLN	0	0.039	0.010	22.823	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.023	0.002	26.331	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.910	0.956	26.394	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.851	-0.923	27.210	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.035	-0.009	25.511	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.032	-0.004	21.120	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	MET	0	-0.022	-0.016	23.286	0.004	0.004	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.013	0.024	25.503	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.717	-0.831	18.246	-0.149	-0.149	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.027	-0.026	21.015	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.020	-0.021	22.082	0.005	0.005	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.911	-0.971	23.084	-0.113	-0.113	0.000	0.000	0.000	0.000
61	A	61	GLN	0	-0.027	-0.008	15.770	0.029	0.029	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.011	-0.006	20.476	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.027	-0.018	22.124	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	GLY	0	-0.005	-0.008	21.763	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	LYS	1	1.014	1.011	16.119	-0.027	-0.027	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.853	0.913	20.795	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.909	0.938	24.335	0.098	0.098	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.953	-0.965	17.538	-0.146	-0.146	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.022	-0.017	20.756	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.046	-0.019	23.334	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.011	-0.004	24.963	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.967	-0.981	20.226	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.109	-0.048	24.670	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.861	-0.928	28.342	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.001	-0.018	28.815	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.034	-0.010	31.609	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.051	-0.012	32.347	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.040	0.014	35.777	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.110	0.038	37.304	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.918	0.950	37.899	0.013	0.013	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.890	-0.937	36.828	-0.019	-0.019	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.848	0.931	31.907	0.055	0.055	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.784	0.875	33.975	0.030	0.030	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.027	-0.007	35.915	0.005	0.005	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.005	-0.002	31.383	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.023	0.022	31.062	0.007	0.007	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.017	0.001	32.010	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.052	-0.040	33.715	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.010	-0.003	27.509	0.010	0.010	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.043	-0.029	29.693	0.011	0.011	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.008	0.012	31.217	0.008	0.008	0.000	0.000	0.000	0.000
92	A	92	SER	0	0.006	0.001	30.180	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.979	0.974	32.657	-0.063	-0.063	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.965	0.995	26.425	-0.141	-0.141	0.000	0.000	0.000	0.000
95	A	95	HIS	0	-0.002	0.003	27.561	0.009	0.009	0.000	0.000	0.000	0.000
96	A	96	ARG	1	0.777	0.859	29.259	-0.066	-0.066	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.812	-0.890	30.988	0.084	0.084	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.008	0.016	26.893	0.009	0.009	0.000	0.000	0.000	0.000
99	A	99	GLN	0	-0.046	-0.025	25.371	0.012	0.012	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.040	-0.032	23.810	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ASP	-1	-0.856	-0.924	18.383	0.237	0.237	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.023	-0.007	19.530	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.019	0.019	21.259	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.048	0.012	24.421	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.075	0.028	25.720	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.018	-0.005	28.047	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.034	-0.019	30.821	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.002	0.015	30.510	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.023	0.001	29.460	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.006	0.006	32.887	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	ALA	0	-0.009	-0.005	35.593	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.853	-0.954	33.646	0.019	0.019	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.017	0.016	33.470	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.055	-0.031	35.887	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.867	0.941	38.393	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.018	0.014	32.088	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.017	0.001	32.286	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.839	-0.930	33.751	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.037	0.027	30.723	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	PHE	0	0.016	-0.003	28.768	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ARG	1	1.004	0.998	31.561	0.034	0.034	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.945	-0.956	32.244	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	123	VAL	0	-0.037	-0.019	27.115	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.022	-0.016	30.088	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.009	-0.021	32.158	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	ARG	1	1.019	1.023	28.556	0.104	0.104	0.000	0.000	0.000	0.000
127	A	127	HIS	0	-0.017	0.008	27.179	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	128	VAL	0	-0.006	-0.014	30.478	0.002	0.002	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.898	-0.944	33.877	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	130	ILE	0	-0.026	-0.014	28.430	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	MET	0	-0.035	-0.018	28.718	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.037	0.022	32.062	0.002	0.002	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.032	-0.021	34.296	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.075	-0.035	31.374	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.019	-0.014	32.780	0.003	0.003	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.034	-0.001	35.394	0.006	0.006	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.847	-0.935	37.235	-0.058	-0.058	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.055	-0.040	40.064	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	0.011	0.002	43.036	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	GLU	-1	-0.871	-0.930	44.737	-0.035	-0.035	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.839	-0.906	41.375	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	142	THR	0	0.006	0.008	40.698	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.889	-0.952	41.396	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.056	-0.022	42.083	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.036	0.017	37.611	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.005	0.003	38.372	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.010	-0.002	39.740	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ASP	-1	-0.712	-0.868	38.098	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.015	-0.014	33.136	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.032	-0.002	36.546	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.017	-0.006	39.099	0.005	0.005	0.000	0.000	0.000	0.000
152	A	152	MET	0	-0.032	-0.015	33.911	0.007	0.007	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.005	0.002	33.306	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.022	0.005	35.360	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.022	0.013	38.459	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.046	-0.029	31.147	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.009	0.005	35.699	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.000	0.005	36.959	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.010	-0.006	37.300	0.003	0.003	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.898	0.948	29.934	-0.058	-0.058	0.000	0.000	0.000	0.000
161	A	161	ALA	0	-0.033	-0.005	36.658	0.004	0.004	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.060	-0.033	39.558	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.031	0.044	38.206	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	PRO	0	-0.050	-0.040	36.184	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.074	0.031	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.918	-0.964	41.886	0.043	0.043	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.011	0.002	44.383	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.041	0.009	39.149	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.859	-0.944	39.188	0.056	0.056	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.875	0.934	40.832	-0.029	-0.029	0.000	0.000	0.000	0.000
171	A	171	VAL	0	0.008	0.013	40.623	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.007	0.011	35.920	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.915	0.949	39.343	-0.039	-0.039	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.033	-0.009	41.466	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.036	0.022	39.880	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.947	0.965	35.929	-0.037	-0.037	0.000	0.000	0.000	0.000
177	A	177	GLN	0	-0.082	-0.051	39.839	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.024	0.008	43.188	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	179	VAL	0	-0.041	0.003	38.493	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.062	-0.020	41.063	-0.002	-0.002	0.000	0.000	0.000	0.000

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