FMO DATABASE

FMODB ID: QYVRY

Calculation Name: 2F6I-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F6I

Chain ID: A

ChEMBL ID:

UniProt ID: O97252

Base Structure: X-ray

Registration Date: 2023-06-22

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2046214.530503
FMO2-HF: Nuclear repulsion	1972749.805133
FMO2-HF: Total energy	-73464.72537
FMO2-MP2: Total energy	-73680.04368

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:177:HIS)

Summations of interaction energy for fragment #1(A:177:HIS)

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.
-27.162	-24.976	10.994	-5.773	-7.406	-0.042

Interaction energy analysis for fragmet #1(A:177:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / 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	179	ASP	-1	-0.810	-0.874	1.900	-31.067	-29.278	10.970	-5.692	-7.066	-0.043
4	A	180	ILE	0	-0.072	-0.039	4.119	-1.286	-0.889	0.024	-0.081	-0.340	0.001
5	A	181	LYS	1	0.801	0.887	5.229	3.659	3.659	0.000	0.000	0.000	0.000
6	A	182	ASP	-1	-0.814	-0.917	10.122	-0.013	-0.013	0.000	0.000	0.000	0.000
7	A	183	MET	0	-0.023	-0.008	12.990	0.032	0.032	0.000	0.000	0.000	0.000
8	A	184	LYS	1	0.951	0.976	14.514	0.032	0.032	0.000	0.000	0.000	0.000
9	A	185	LYS	1	0.925	0.949	13.540	0.830	0.830	0.000	0.000	0.000	0.000
10	A	186	ASP	-1	-0.742	-0.870	10.195	-1.138	-1.138	0.000	0.000	0.000	0.000
11	A	187	VAL	0	0.013	0.018	11.594	-0.075	-0.075	0.000	0.000	0.000	0.000
12	A	188	LYS	1	0.946	0.976	12.980	0.059	0.059	0.000	0.000	0.000	0.000
13	A	189	LEU	0	0.032	0.022	11.545	-0.054	-0.054	0.000	0.000	0.000	0.000
14	A	190	PHE	0	0.003	-0.006	5.640	-0.127	-0.127	0.000	0.000	0.000	0.000
15	A	191	PHE	0	-0.028	-0.020	10.587	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	192	PHE	0	0.051	0.040	13.330	-0.042	-0.042	0.000	0.000	0.000	0.000
17	A	193	LYS	1	0.933	0.955	8.602	2.285	2.285	0.000	0.000	0.000	0.000
18	A	194	LYS	1	0.848	0.938	6.896	0.546	0.546	0.000	0.000	0.000	0.000
19	A	195	ARG	1	0.811	0.898	13.342	0.525	0.525	0.000	0.000	0.000	0.000
20	A	196	ILE	0	-0.046	-0.012	13.899	0.095	0.095	0.000	0.000	0.000	0.000
21	A	197	ILE	0	0.031	0.007	17.341	-0.042	-0.042	0.000	0.000	0.000	0.000
22	A	198	TYR	0	-0.043	-0.042	15.350	0.066	0.066	0.000	0.000	0.000	0.000
23	A	199	LEU	0	0.046	0.041	21.832	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	200	THR	0	-0.074	-0.058	22.825	0.023	0.023	0.000	0.000	0.000	0.000
25	A	201	ASP	-1	-0.825	-0.904	25.867	-0.065	-0.065	0.000	0.000	0.000	0.000
26	A	202	GLU	-1	-0.842	-0.894	28.910	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	203	ILE	0	-0.032	0.013	31.813	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	204	ASN	0	0.005	-0.025	32.402	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	205	LYS	1	0.853	0.900	33.399	0.135	0.135	0.000	0.000	0.000	0.000
30	A	206	LYS	1	0.833	0.919	26.301	0.179	0.179	0.000	0.000	0.000	0.000
31	A	207	THR	0	-0.003	-0.031	28.463	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	208	ALA	0	0.016	0.007	28.528	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	209	ASP	-1	-0.903	-0.938	29.729	-0.265	-0.265	0.000	0.000	0.000	0.000
34	A	210	GLU	-1	-0.791	-0.885	25.103	-0.256	-0.256	0.000	0.000	0.000	0.000
35	A	211	LEU	0	-0.028	-0.002	24.889	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	212	ILE	0	0.034	0.010	25.776	-0.019	-0.019	0.000	0.000	0.000	0.000
37	A	213	SER	0	-0.001	-0.002	25.100	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	214	GLN	0	-0.106	-0.072	20.687	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	215	LEU	0	0.000	-0.003	22.167	-0.033	-0.033	0.000	0.000	0.000	0.000
40	A	216	LEU	0	0.022	0.009	24.399	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	217	TYR	0	-0.023	-0.004	17.165	-0.048	-0.048	0.000	0.000	0.000	0.000
42	A	218	LEU	0	-0.010	-0.016	17.594	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	219	ASP	-1	-0.749	-0.835	20.930	-0.307	-0.307	0.000	0.000	0.000	0.000
44	A	220	ASN	0	-0.067	-0.021	23.313	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	221	ILE	0	-0.028	-0.002	16.892	-0.028	-0.028	0.000	0.000	0.000	0.000
46	A	222	ASN	0	-0.034	-0.029	17.773	0.023	0.023	0.000	0.000	0.000	0.000
47	A	223	HIS	0	0.013	0.000	21.903	0.011	0.011	0.000	0.000	0.000	0.000
48	A	224	ASN	0	0.004	0.011	18.674	0.053	0.053	0.000	0.000	0.000	0.000
49	A	225	ASP	-1	-0.795	-0.873	21.251	-0.131	-0.131	0.000	0.000	0.000	0.000
50	A	226	ILE	0	0.004	0.022	20.394	-0.047	-0.047	0.000	0.000	0.000	0.000
51	A	227	LYS	1	0.890	0.968	17.030	0.009	0.009	0.000	0.000	0.000	0.000
52	A	228	ILE	0	0.021	0.011	20.643	-0.024	-0.024	0.000	0.000	0.000	0.000
53	A	229	TYR	0	-0.009	-0.007	16.804	0.032	0.032	0.000	0.000	0.000	0.000
54	A	230	ILE	0	-0.022	-0.012	22.783	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	231	ASN	0	0.008	-0.002	25.985	0.030	0.030	0.000	0.000	0.000	0.000
56	A	232	SER	0	0.005	-0.012	27.714	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	233	PRO	0	0.039	0.017	30.622	0.004	0.004	0.000	0.000	0.000	0.000
58	A	234	GLY	0	0.037	0.020	33.528	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	235	GLY	0	0.043	0.014	35.004	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	236	SER	0	0.010	-0.002	37.470	0.006	0.006	0.000	0.000	0.000	0.000
61	A	237	ILE	0	0.019	0.005	38.007	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	238	ASN	0	0.029	0.009	39.292	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	239	GLU	-1	-0.812	-0.892	35.127	-0.139	-0.139	0.000	0.000	0.000	0.000
64	A	240	GLY	0	0.017	0.002	34.720	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	241	LEU	0	-0.001	-0.006	35.304	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	242	ALA	0	0.027	0.028	35.303	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	243	ILE	0	-0.030	-0.018	30.056	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	244	LEU	0	-0.020	-0.004	32.043	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	245	ASP	-1	-0.851	-0.926	34.275	-0.119	-0.119	0.000	0.000	0.000	0.000
70	A	246	ILE	0	-0.039	-0.028	29.299	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	247	PHE	0	-0.026	-0.045	27.862	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	248	ASN	0	-0.055	-0.031	30.815	0.004	0.004	0.000	0.000	0.000	0.000
73	A	249	TYR	0	-0.021	0.021	31.137	0.003	0.003	0.000	0.000	0.000	0.000
74	A	250	ILE	0	-0.059	-0.024	25.928	-0.013	-0.013	0.000	0.000	0.000	0.000
75	A	251	LYS	1	0.873	0.923	28.264	0.239	0.239	0.000	0.000	0.000	0.000
76	A	252	SER	0	-0.057	-0.060	24.094	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	253	ASP	-1	-0.760	-0.837	25.857	-0.098	-0.098	0.000	0.000	0.000	0.000
78	A	254	ILE	0	0.025	0.014	24.874	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	255	GLN	0	-0.079	-0.055	20.996	0.049	0.049	0.000	0.000	0.000	0.000
80	A	256	THR	0	-0.030	-0.017	24.466	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	257	ILE	0	-0.022	-0.016	21.082	0.022	0.022	0.000	0.000	0.000	0.000
82	A	258	SER	0	0.045	0.021	24.543	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	259	PHE	0	-0.044	-0.038	21.492	0.027	0.027	0.000	0.000	0.000	0.000
84	A	260	GLY	0	0.025	0.014	26.791	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	261	LEU	0	0.019	0.012	28.897	0.001	0.001	0.000	0.000	0.000	0.000
86	A	262	VAL	0	-0.031	-0.019	29.758	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	263	ALA	0	0.038	0.027	32.560	0.005	0.005	0.000	0.000	0.000	0.000
88	A	264	SER	0	0.049	0.029	35.562	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	265	MET	0	0.024	0.010	35.952	0.004	0.004	0.000	0.000	0.000	0.000
90	A	266	ALA	0	0.006	0.018	31.452	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	267	SER	0	-0.006	-0.026	32.190	0.003	0.003	0.000	0.000	0.000	0.000
92	A	268	VAL	0	-0.005	0.001	34.522	0.002	0.002	0.000	0.000	0.000	0.000
93	A	269	ILE	0	0.008	0.010	29.877	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	270	LEU	0	-0.007	0.001	28.909	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	271	ALA	0	0.009	0.011	31.016	0.001	0.001	0.000	0.000	0.000	0.000
96	A	272	SER	0	-0.063	-0.049	32.029	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	273	GLY	0	0.004	0.016	29.469	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	274	LYS	1	0.830	0.897	28.582	0.112	0.112	0.000	0.000	0.000	0.000
99	A	275	LYS	1	0.875	0.939	30.007	0.047	0.047	0.000	0.000	0.000	0.000
100	A	276	GLY	0	-0.008	-0.003	30.425	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	277	LYS	1	0.732	0.828	25.031	0.110	0.110	0.000	0.000	0.000	0.000
102	A	278	ARG	1	0.803	0.925	26.370	0.005	0.005	0.000	0.000	0.000	0.000
103	A	279	LYS	1	0.815	0.891	24.209	-0.064	-0.064	0.000	0.000	0.000	0.000
104	A	280	SER	0	0.022	-0.002	26.876	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	281	LEU	0	0.010	0.009	22.320	0.013	0.013	0.000	0.000	0.000	0.000
106	A	282	PRO	0	0.047	0.016	26.486	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	283	ASN	0	-0.025	-0.026	28.781	-0.021	-0.021	0.000	0.000	0.000	0.000
108	A	284	CYS	0	-0.109	-0.003	29.012	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	285	ARG	1	0.870	0.936	30.727	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	286	ILE	0	0.030	0.002	31.562	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	287	MET	0	-0.005	0.018	35.164	0.005	0.005	0.000	0.000	0.000	0.000
112	A	288	ILE	0	0.033	0.019	37.846	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	289	HIS	0	0.014	0.019	40.552	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	290	GLN	0	-0.015	-0.024	39.946	0.002	0.002	0.000	0.000	0.000	0.000
115	A	291	PRO	0	0.001	0.010	37.315	0.000	0.000	0.000	0.000	0.000	0.000
116	A	292	LEU	0	-0.016	-0.009	36.165	0.004	0.004	0.000	0.000	0.000	0.000
117	A	293	GLY	0	0.023	0.023	40.547	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	294	ASN	0	-0.003	-0.021	42.864	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	295	ALA	0	-0.041	-0.006	45.226	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	296	PHE	0	-0.014	-0.002	40.759	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	305	GLN	0	0.074	0.045	50.585	0.002	0.002	0.000	0.000	0.000	0.000
122	A	306	THR	0	0.036	-0.013	51.340	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	307	LYS	1	0.973	0.980	52.497	0.043	0.043	0.000	0.000	0.000	0.000
124	A	308	GLU	-1	-0.820	-0.909	46.549	-0.070	-0.070	0.000	0.000	0.000	0.000
125	A	309	ILE	0	-0.017	-0.006	47.616	0.000	0.000	0.000	0.000	0.000	0.000
126	A	310	LEU	0	0.006	-0.003	48.060	0.002	0.002	0.000	0.000	0.000	0.000
127	A	311	TYR	0	-0.027	-0.001	46.914	0.004	0.004	0.000	0.000	0.000	0.000
128	A	312	LEU	0	0.013	0.004	43.271	0.000	0.000	0.000	0.000	0.000	0.000
129	A	313	LYS	1	0.773	0.864	44.807	0.017	0.017	0.000	0.000	0.000	0.000
130	A	314	LYS	1	0.991	0.994	45.762	0.037	0.037	0.000	0.000	0.000	0.000
131	A	315	LEU	0	-0.003	0.006	43.560	0.002	0.002	0.000	0.000	0.000	0.000
132	A	316	LEU	0	-0.006	0.000	40.125	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	317	TYR	0	-0.008	-0.027	41.891	0.001	0.001	0.000	0.000	0.000	0.000
134	A	318	HIS	0	-0.036	-0.018	44.342	0.003	0.003	0.000	0.000	0.000	0.000
135	A	319	TYR	0	0.010	0.015	39.542	0.003	0.003	0.000	0.000	0.000	0.000
136	A	320	LEU	0	0.032	0.018	37.924	0.002	0.002	0.000	0.000	0.000	0.000
137	A	321	SER	0	-0.045	-0.017	40.484	0.003	0.003	0.000	0.000	0.000	0.000
138	A	322	SER	0	-0.032	-0.029	41.148	0.001	0.001	0.000	0.000	0.000	0.000
139	A	323	PHE	0	-0.045	-0.027	36.785	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	324	THR	0	-0.042	-0.045	37.704	0.005	0.005	0.000	0.000	0.000	0.000
141	A	325	ASN	0	-0.055	-0.026	40.029	0.002	0.002	0.000	0.000	0.000	0.000
142	A	326	GLN	0	0.006	0.016	42.147	0.002	0.002	0.000	0.000	0.000	0.000
143	A	327	THR	0	0.011	0.003	45.181	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	328	VAL	0	0.045	0.018	47.245	0.002	0.002	0.000	0.000	0.000	0.000
145	A	329	GLU	-1	-0.807	-0.895	48.405	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	330	THR	0	-0.072	-0.038	46.570	0.005	0.005	0.000	0.000	0.000	0.000
147	A	331	ILE	0	0.008	0.015	42.568	0.004	0.004	0.000	0.000	0.000	0.000
148	A	332	GLU	-1	-0.855	-0.930	45.824	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	333	LYS	1	0.827	0.914	48.254	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	334	ASP	-1	-0.783	-0.866	44.804	0.021	0.021	0.000	0.000	0.000	0.000
151	A	335	SER	0	-0.038	-0.018	44.419	0.003	0.003	0.000	0.000	0.000	0.000
152	A	336	ASP	-1	-0.827	-0.881	45.437	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	337	ARG	1	0.811	0.904	45.748	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	338	ASP	-1	-0.820	-0.898	43.961	0.026	0.026	0.000	0.000	0.000	0.000
155	A	339	TYR	0	-0.066	-0.063	42.360	0.005	0.005	0.000	0.000	0.000	0.000
156	A	340	TYR	0	-0.059	-0.051	38.417	0.001	0.001	0.000	0.000	0.000	0.000
157	A	341	MET	0	-0.019	0.020	37.848	0.004	0.004	0.000	0.000	0.000	0.000
158	A	342	ASN	0	-0.019	-0.013	35.286	0.007	0.007	0.000	0.000	0.000	0.000
159	A	343	ALA	0	0.067	0.028	31.220	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	344	LEU	0	0.023	0.013	33.175	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	345	GLU	-1	-0.774	-0.876	35.644	0.059	0.059	0.000	0.000	0.000	0.000
162	A	346	ALA	0	0.036	0.013	34.452	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	347	LYS	1	0.863	0.933	33.407	-0.073	-0.073	0.000	0.000	0.000	0.000
164	A	348	GLN	0	-0.055	-0.032	35.722	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	349	TYR	0	-0.015	-0.036	39.236	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	350	GLY	0	0.052	0.039	37.709	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	351	ILE	0	-0.021	-0.011	34.088	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	352	ILE	0	-0.039	-0.021	30.624	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	353	ASP	-1	-0.735	-0.848	30.626	0.001	0.001	0.000	0.000	0.000	0.000
170	A	354	GLU	-1	-0.895	-0.956	26.853	0.102	0.102	0.000	0.000	0.000	0.000
171	A	355	VAL	0	0.014	0.009	29.345	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	356	ILE	0	-0.030	-0.015	22.643	0.004	0.004	0.000	0.000	0.000	0.000
173	A	357	GLU	-1	-0.820	-0.905	26.214	0.216	0.216	0.000	0.000	0.000	0.000
174	A	358	THR	0	-0.062	-0.050	23.768	0.031	0.031	0.000	0.000	0.000	0.000
175	A	359	LYS	1	0.922	0.947	19.779	-0.566	-0.566	0.000	0.000	0.000	0.000
176	A	360	LEU	0	-0.020	-0.006	25.068	0.007	0.007	0.000	0.000	0.000	0.000
177	A	361	PRO	0	0.048	0.045	27.942	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	362	HIS	0	0.033	0.008	30.854	0.001	0.001	0.000	0.000	0.000	0.000
179	A	363	PRO	0	-0.014	-0.019	33.019	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	364	TYR	0	-0.026	-0.008	36.460	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	365	PHE	0	-0.038	-0.006	32.149	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	366	ASN	0	0.009	0.011	35.060	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:177:HIS)