FMO DATABASE

FMODB ID: 22M1R

Calculation Name: 4GHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GHU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8VCF0

Base Structure: X-ray

Registration Date: 2023-03-14

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	OptHSide
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	190
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1977597.460823
FMO2-HF: Nuclear repulsion	1900725.880271
FMO2-HF: Total energy	-76871.580552
FMO2-MP2: Total energy	-77091.413995

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:376:ASN)

Summations of interaction energy for fragment #1(A:376:ASN)

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.
-18.128	-10.712	3.783	-4.123	-7.078	0.032

Interaction energy analysis for fragmet #1(A:376:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.022

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	378	GLY	0	0.117	0.081	2.925	-3.658	-0.499	0.304	-1.590	-1.874	0.006
4	A	379	LEU	0	-0.021	-0.010	2.298	-12.290	-8.717	3.471	-2.293	-4.751	0.026
5	A	380	LEU	0	-0.014	-0.010	3.621	-2.702	-2.018	0.008	-0.240	-0.453	0.000
6	A	381	GLU	-1	-0.856	-0.931	6.182	2.201	2.201	0.000	0.000	0.000	0.000
7	A	382	SER	0	-0.020	-0.020	6.658	-0.754	-0.754	0.000	0.000	0.000	0.000
8	A	383	GLN	0	-0.030	-0.015	8.168	-0.437	-0.437	0.000	0.000	0.000	0.000
9	A	384	LEU	0	0.032	0.022	10.016	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	385	SER	0	0.007	0.022	11.561	-0.088	-0.088	0.000	0.000	0.000	0.000
11	A	386	ARG	1	0.919	0.946	12.545	-0.246	-0.246	0.000	0.000	0.000	0.000
12	A	387	HIS	0	-0.039	-0.025	12.863	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	388	ASP	-1	-0.898	-0.936	15.977	0.255	0.255	0.000	0.000	0.000	0.000
14	A	389	GLN	0	0.026	0.009	17.211	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	390	MET	0	-0.060	-0.032	18.886	-0.039	-0.039	0.000	0.000	0.000	0.000
16	A	391	LEU	0	-0.004	-0.011	19.309	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	392	SER	0	0.024	0.020	21.637	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	393	VAL	0	-0.037	-0.020	23.488	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	394	HIS	0	-0.029	-0.038	23.445	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	395	ASP	-1	-0.894	-0.934	26.317	0.067	0.067	0.000	0.000	0.000	0.000
21	A	396	ILE	0	0.007	0.010	27.404	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	397	ARG	1	0.893	0.945	27.634	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	398	LEU	0	0.001	-0.007	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	399	ALA	0	0.058	0.042	32.407	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	400	ASP	-1	-0.908	-0.961	33.872	0.054	0.054	0.000	0.000	0.000	0.000
26	A	401	MET	0	-0.119	-0.072	32.909	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	402	ASP	-1	-0.859	-0.910	36.730	0.024	0.024	0.000	0.000	0.000	0.000
28	A	403	LEU	0	-0.052	-0.028	38.431	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	404	ARG	1	0.917	0.955	38.553	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	405	PHE	0	0.020	0.004	38.010	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	406	GLN	0	0.028	0.030	41.583	0.000	0.000	0.000	0.000	0.000	0.000
32	A	407	VAL	0	-0.045	-0.014	44.637	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	408	LEU	0	-0.052	-0.026	44.778	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	409	GLU	-1	-0.937	-0.969	45.568	0.010	0.010	0.000	0.000	0.000	0.000
35	A	410	THR	0	-0.120	-0.068	48.637	0.000	0.000	0.000	0.000	0.000	0.000
36	A	411	ALA	0	0.007	0.020	50.268	0.001	0.001	0.000	0.000	0.000	0.000
37	A	412	SER	0	-0.040	-0.030	52.108	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	413	TYR	0	0.017	-0.014	50.709	0.001	0.001	0.000	0.000	0.000	0.000
39	A	414	ASN	0	0.040	0.020	57.373	0.000	0.000	0.000	0.000	0.000	0.000
40	A	415	GLY	0	0.042	0.024	59.875	0.000	0.000	0.000	0.000	0.000	0.000
41	A	416	VAL	0	-0.055	-0.016	60.620	0.001	0.001	0.000	0.000	0.000	0.000
42	A	417	LEU	0	0.009	0.028	54.893	0.000	0.000	0.000	0.000	0.000	0.000
43	A	418	ILE	0	-0.006	-0.022	57.414	0.000	0.000	0.000	0.000	0.000	0.000
44	A	419	TRP	0	0.045	0.015	51.855	0.000	0.000	0.000	0.000	0.000	0.000
45	A	420	LYS	1	0.948	0.985	53.821	-0.019	-0.019	0.000	0.000	0.000	0.000
46	A	421	ILE	0	-0.004	0.003	52.861	0.001	0.001	0.000	0.000	0.000	0.000
47	A	422	ARG	1	1.006	0.997	50.092	-0.027	-0.027	0.000	0.000	0.000	0.000
48	A	423	ASP	-1	-0.785	-0.882	49.234	0.038	0.038	0.000	0.000	0.000	0.000
49	A	424	TYR	0	-0.013	-0.031	52.520	0.002	0.002	0.000	0.000	0.000	0.000
50	A	425	LYS	1	0.910	0.941	55.001	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	426	ARG	1	0.857	0.900	46.799	-0.046	-0.046	0.000	0.000	0.000	0.000
52	A	427	ARG	1	0.881	0.936	47.332	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	428	LYS	1	0.809	0.897	52.057	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	429	GLN	0	0.021	-0.007	52.909	0.002	0.002	0.000	0.000	0.000	0.000
55	A	430	GLU	-1	-0.844	-0.909	47.623	0.053	0.053	0.000	0.000	0.000	0.000
56	A	431	ALA	0	-0.001	0.014	50.986	0.002	0.002	0.000	0.000	0.000	0.000
57	A	432	VAL	0	-0.057	-0.032	53.362	0.000	0.000	0.000	0.000	0.000	0.000
58	A	433	MET	0	-0.071	-0.037	51.122	0.000	0.000	0.000	0.000	0.000	0.000
59	A	434	GLY	0	0.004	0.004	51.408	0.002	0.002	0.000	0.000	0.000	0.000
60	A	435	LYS	1	0.890	0.965	46.398	-0.057	-0.057	0.000	0.000	0.000	0.000
61	A	436	THR	0	0.006	-0.007	47.171	0.003	0.003	0.000	0.000	0.000	0.000
62	A	437	LEU	0	-0.020	0.004	48.981	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	438	SER	0	-0.021	-0.004	50.954	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	439	LEU	0	-0.015	-0.006	49.145	0.002	0.002	0.000	0.000	0.000	0.000
65	A	440	TYR	0	0.064	0.001	49.100	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	441	SER	0	-0.051	-0.024	50.198	0.001	0.001	0.000	0.000	0.000	0.000
67	A	442	GLN	0	0.023	0.014	49.201	0.003	0.003	0.000	0.000	0.000	0.000
68	A	443	PRO	0	0.019	-0.005	48.538	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	444	PHE	0	-0.045	-0.012	51.561	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	445	TYR	0	0.038	0.008	49.569	0.001	0.001	0.000	0.000	0.000	0.000
71	A	446	THR	0	-0.016	-0.015	56.461	0.000	0.000	0.000	0.000	0.000	0.000
72	A	447	GLY	0	0.076	0.029	58.149	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	448	TYR	0	-0.036	-0.020	54.558	0.001	0.001	0.000	0.000	0.000	0.000
74	A	449	PHE	0	-0.014	-0.005	52.429	0.000	0.000	0.000	0.000	0.000	0.000
75	A	450	GLY	0	0.001	0.016	55.688	0.000	0.000	0.000	0.000	0.000	0.000
76	A	451	TYR	0	-0.015	-0.046	55.894	0.001	0.001	0.000	0.000	0.000	0.000
77	A	452	LYS	1	0.869	0.937	47.411	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	453	MET	0	-0.051	-0.006	54.333	0.001	0.001	0.000	0.000	0.000	0.000
79	A	454	CYS	0	0.015	0.015	51.305	0.000	0.000	0.000	0.000	0.000	0.000
80	A	455	ALA	0	0.001	0.014	54.451	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	456	ARG	1	0.934	0.964	52.005	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	457	VAL	0	-0.013	-0.001	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	458	TYR	0	0.005	-0.011	54.898	0.003	0.003	0.000	0.000	0.000	0.000
84	A	459	LEU	0	0.004	-0.002	54.012	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	460	ASN	0	0.053	0.018	57.208	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	461	GLY	0	0.038	0.041	58.871	0.000	0.000	0.000	0.000	0.000	0.000
87	A	462	ASP	-1	-0.803	-0.938	58.324	0.036	0.036	0.000	0.000	0.000	0.000
88	A	463	GLY	0	0.002	0.001	60.245	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	464	MET	0	0.001	-0.016	62.692	0.001	0.001	0.000	0.000	0.000	0.000
90	A	465	GLY	0	0.040	0.026	64.374	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	466	LYS	1	0.797	0.920	57.237	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	467	GLY	0	-0.020	-0.008	61.333	0.000	0.000	0.000	0.000	0.000	0.000
93	A	468	THR	0	0.018	0.012	62.596	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	469	HIS	0	-0.042	-0.026	64.136	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	470	LEU	0	-0.005	0.024	59.657	0.001	0.001	0.000	0.000	0.000	0.000
96	A	471	SER	0	-0.048	-0.041	60.117	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	472	LEU	0	-0.025	-0.014	59.161	0.001	0.001	0.000	0.000	0.000	0.000
98	A	473	PHE	0	-0.033	-0.014	58.115	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	474	PHE	0	0.038	0.008	58.547	0.000	0.000	0.000	0.000	0.000	0.000
100	A	475	VAL	0	0.003	-0.013	53.472	0.001	0.001	0.000	0.000	0.000	0.000
101	A	476	ILE	0	0.026	0.031	56.013	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	477	MET	0	-0.011	-0.024	48.746	0.001	0.001	0.000	0.000	0.000	0.000
103	A	478	ARG	1	0.908	0.955	45.275	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	479	GLY	0	0.025	0.008	50.307	0.001	0.001	0.000	0.000	0.000	0.000
105	A	480	GLU	-1	-0.886	-0.949	47.593	0.014	0.014	0.000	0.000	0.000	0.000
106	A	481	TYR	0	0.038	0.015	50.653	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	482	ASP	-1	-0.769	-0.882	53.964	0.014	0.014	0.000	0.000	0.000	0.000
108	A	483	ALA	0	-0.043	-0.020	55.254	0.000	0.000	0.000	0.000	0.000	0.000
109	A	484	LEU	0	-0.009	-0.003	56.745	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	485	LEU	0	-0.052	-0.003	57.464	0.000	0.000	0.000	0.000	0.000	0.000
111	A	486	PRO	0	0.017	0.011	60.854	0.000	0.000	0.000	0.000	0.000	0.000
112	A	487	TRP	0	-0.041	-0.005	57.257	0.002	0.002	0.000	0.000	0.000	0.000
113	A	488	PRO	0	0.044	0.002	62.969	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	489	PHE	0	-0.029	-0.009	61.092	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	490	LYS	1	0.865	0.917	63.422	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	491	GLN	0	-0.007	0.005	64.335	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	492	LYS	1	0.987	0.990	66.301	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	493	VAL	0	0.025	0.023	62.949	0.000	0.000	0.000	0.000	0.000	0.000
119	A	494	THR	0	-0.046	-0.027	65.595	0.000	0.000	0.000	0.000	0.000	0.000
120	A	495	LEU	0	-0.021	-0.005	61.926	0.000	0.000	0.000	0.000	0.000	0.000
121	A	496	MET	0	0.032	-0.009	63.776	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	497	LEU	0	-0.009	0.008	62.172	0.001	0.001	0.000	0.000	0.000	0.000
123	A	498	MET	0	-0.041	-0.029	63.020	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	499	ASP	-1	-0.739	-0.838	64.886	0.016	0.016	0.000	0.000	0.000	0.000
125	A	500	GLN	0	-0.114	-0.086	60.787	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	501	GLY	0	0.047	0.028	66.059	0.000	0.000	0.000	0.000	0.000	0.000
127	A	502	SER	0	-0.032	-0.029	69.415	0.000	0.000	0.000	0.000	0.000	0.000
128	A	503	SER	0	-0.003	-0.007	71.826	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	504	ARG	1	0.844	0.945	65.622	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	505	ARG	1	0.973	0.982	71.370	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	506	HIS	0	0.019	0.004	67.954	0.001	0.001	0.000	0.000	0.000	0.000
132	A	507	LEU	0	0.012	0.020	67.807	0.000	0.000	0.000	0.000	0.000	0.000
133	A	508	GLY	0	0.004	-0.018	67.632	0.000	0.000	0.000	0.000	0.000	0.000
134	A	509	ASP	-1	-0.850	-0.899	68.284	0.015	0.015	0.000	0.000	0.000	0.000
135	A	510	ALA	0	-0.078	-0.047	68.220	0.000	0.000	0.000	0.000	0.000	0.000
136	A	511	PHE	0	0.016	0.016	63.624	0.000	0.000	0.000	0.000	0.000	0.000
137	A	512	LYS	1	0.902	0.933	68.688	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	513	PRO	0	-0.037	-0.011	65.294	0.000	0.000	0.000	0.000	0.000	0.000
139	A	514	ASP	-1	-0.785	-0.890	67.371	0.015	0.015	0.000	0.000	0.000	0.000
140	A	515	PRO	0	-0.018	-0.020	66.797	0.001	0.001	0.000	0.000	0.000	0.000
141	A	516	ASN	0	-0.046	-0.029	66.820	0.000	0.000	0.000	0.000	0.000	0.000
142	A	517	SER	0	0.027	0.036	63.848	0.001	0.001	0.000	0.000	0.000	0.000
143	A	518	SER	0	0.026	-0.002	59.835	0.000	0.000	0.000	0.000	0.000	0.000
144	A	519	SER	0	-0.061	-0.038	59.390	0.000	0.000	0.000	0.000	0.000	0.000
145	A	520	PHE	0	-0.019	-0.011	59.598	0.000	0.000	0.000	0.000	0.000	0.000
146	A	521	LYS	1	0.935	0.993	55.138	-0.024	-0.024	0.000	0.000	0.000	0.000
147	A	522	LYS	1	0.890	0.942	53.552	-0.014	-0.014	0.000	0.000	0.000	0.000
148	A	523	PRO	0	0.003	0.020	53.290	0.001	0.001	0.000	0.000	0.000	0.000
149	A	524	THR	0	0.012	0.012	52.598	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	525	GLY	0	0.012	0.007	49.164	0.001	0.001	0.000	0.000	0.000	0.000
151	A	526	GLU	-1	-0.890	-0.955	43.961	0.034	0.034	0.000	0.000	0.000	0.000
152	A	527	MET	0	-0.009	0.001	48.129	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	528	ASN	0	-0.056	-0.030	51.517	0.002	0.002	0.000	0.000	0.000	0.000
154	A	529	ILE	0	0.002	-0.001	54.571	0.001	0.001	0.000	0.000	0.000	0.000
155	A	530	ALA	0	-0.008	0.004	55.964	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	531	SER	0	0.005	0.000	57.733	0.000	0.000	0.000	0.000	0.000	0.000
157	A	532	GLY	0	0.032	0.010	61.452	0.000	0.000	0.000	0.000	0.000	0.000
158	A	533	CYS	0	0.004	0.014	63.361	0.000	0.000	0.000	0.000	0.000	0.000
159	A	534	PRO	0	0.046	0.005	63.170	0.001	0.001	0.000	0.000	0.000	0.000
160	A	535	VAL	0	0.027	0.028	64.244	0.001	0.001	0.000	0.000	0.000	0.000
161	A	536	PHE	0	-0.061	-0.005	64.330	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	537	VAL	0	0.043	0.018	64.847	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	538	ALA	0	0.040	0.027	65.896	0.001	0.001	0.000	0.000	0.000	0.000
164	A	539	GLN	0	0.032	-0.005	61.589	0.000	0.000	0.000	0.000	0.000	0.000
165	A	540	THR	0	0.013	0.018	65.336	0.000	0.000	0.000	0.000	0.000	0.000
166	A	541	VAL	0	0.040	0.021	68.184	0.000	0.000	0.000	0.000	0.000	0.000
167	A	542	LEU	0	-0.016	-0.006	61.688	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	543	GLU	-1	-0.842	-0.906	61.555	0.029	0.029	0.000	0.000	0.000	0.000
169	A	544	ASN	0	-0.079	-0.038	65.289	0.000	0.000	0.000	0.000	0.000	0.000
170	A	545	GLY	0	0.015	0.035	67.985	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	546	THR	0	-0.046	-0.053	67.420	0.000	0.000	0.000	0.000	0.000	0.000
172	A	547	TYR	0	-0.014	-0.008	64.592	0.000	0.000	0.000	0.000	0.000	0.000
173	A	548	ILE	0	-0.020	0.008	60.053	0.000	0.000	0.000	0.000	0.000	0.000
174	A	549	LYS	1	0.869	0.923	61.138	-0.018	-0.018	0.000	0.000	0.000	0.000
175	A	550	ASP	-1	-0.826	-0.912	57.839	0.020	0.020	0.000	0.000	0.000	0.000
176	A	551	ASP	-1	-0.817	-0.896	55.419	0.032	0.032	0.000	0.000	0.000	0.000
177	A	552	THR	0	-0.049	-0.025	55.751	0.001	0.001	0.000	0.000	0.000	0.000
178	A	553	ILE	0	0.018	0.014	57.153	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	554	PHE	0	0.016	-0.007	57.641	0.000	0.000	0.000	0.000	0.000	0.000
180	A	555	ILE	0	0.012	0.013	57.662	0.000	0.000	0.000	0.000	0.000	0.000
181	A	556	LYS	1	0.932	0.970	59.448	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	557	VAL	0	-0.007	0.004	59.723	0.000	0.000	0.000	0.000	0.000	0.000
183	A	558	ILE	0	-0.023	-0.010	61.906	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	559	VAL	0	-0.010	-0.006	61.131	0.001	0.001	0.000	0.000	0.000	0.000
185	A	560	ASP	-1	-0.871	-0.925	64.203	0.007	0.007	0.000	0.000	0.000	0.000
186	A	561	THR	0	0.009	-0.017	62.987	0.000	0.000	0.000	0.000	0.000	0.000
187	A	562	SER	0	-0.058	-0.037	66.107	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	563	ASP	-1	-0.863	-0.917	68.302	0.006	0.006	0.000	0.000	0.000	0.000
189	A	564	LEU	0	-0.030	-0.005	63.742	0.000	0.000	0.000	0.000	0.000	0.000
190	A	565	PRO	0	0.017	0.018	64.119	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:376:ASN)