FMO DATABASE

FMODB ID: 94292

Calculation Name: 5EIQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EIQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IYS5

Base Structure: X-ray

Registration Date: 2023-06-26

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1796208.046678
FMO2-HF: Nuclear repulsion	1723940.453195
FMO2-HF: Total energy	-72267.593483
FMO2-MP2: Total energy	-72479.400497

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:3:SER)

Summations of interaction energy for fragment #1(A:3:SER)

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.
-13.935	-12.417	4.193	-2.289	-3.422	0.023

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : -0.001

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	5	HIS	1	0.891	0.951	2.073	-14.345	-12.935	4.194	-2.285	-3.319	0.023
4	A	6	PRO	0	0.043	0.021	6.223	-0.078	-0.078	0.000	0.000	0.000	0.000
5	A	7	LYS	1	0.888	0.948	9.563	-0.059	-0.059	0.000	0.000	0.000	0.000
6	A	8	PRO	0	0.000	0.014	12.675	0.003	0.003	0.000	0.000	0.000	0.000
7	A	9	TRP	0	-0.032	-0.017	15.124	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	10	LEU	0	-0.007	-0.012	18.818	0.011	0.011	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.022	0.013	21.686	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.015	-0.002	25.234	0.003	0.003	0.000	0.000	0.000	0.000
11	A	13	GLN	0	-0.064	-0.008	28.747	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	14	PRO	0	0.059	0.024	31.566	0.001	0.001	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.029	0.006	32.983	0.000	0.000	0.000	0.000	0.000	0.000
14	A	16	THR	0	-0.010	-0.008	29.293	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.012	0.003	32.045	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	18	VAL	0	-0.013	-0.013	35.149	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.062	0.034	37.698	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.065	-0.044	39.537	0.003	0.003	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.028	0.024	39.592	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.051	-0.012	36.736	0.001	0.001	0.000	0.000	0.000	0.000
21	A	23	ASN	0	0.033	0.019	35.524	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.019	-0.010	30.355	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	THR	0	-0.033	-0.008	28.037	0.003	0.003	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.006	-0.003	25.106	0.001	0.001	0.000	0.000	0.000	0.000
25	A	27	ARG	1	0.826	0.895	23.935	-0.106	-0.106	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.004	0.012	17.878	0.013	0.013	0.000	0.000	0.000	0.000
27	A	29	ARG	1	0.863	0.924	17.864	-0.211	-0.211	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.017	0.004	13.019	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	PRO	0	-0.040	-0.022	10.942	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	32	GLN	0	0.017	0.009	7.191	0.265	0.265	0.000	0.000	0.000	0.000
31	A	33	PRO	0	0.003	0.001	12.401	0.023	0.023	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.021	-0.009	12.065	0.162	0.162	0.000	0.000	0.000	0.000
33	A	35	TRP	0	0.018	0.003	12.931	-0.064	-0.064	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.841	0.889	14.065	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	37	PHE	0	-0.003	-0.021	14.444	0.064	0.064	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.023	0.003	16.686	-0.029	-0.029	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.024	-0.012	18.190	0.012	0.012	0.000	0.000	0.000	0.000
38	A	40	PHE	0	0.001	-0.010	16.164	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	41	LYS	1	0.883	0.946	21.025	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.039	-0.041	22.544	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	43	GLY	0	-0.018	-0.007	22.385	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.845	-0.908	22.317	0.052	0.052	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.014	-0.015	17.381	0.006	0.006	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.003	-0.001	18.086	0.006	0.006	0.000	0.000	0.000	0.000
45	A	47	PRO	0	-0.050	-0.027	18.259	0.003	0.003	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.037	0.040	20.700	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	49	LEU	0	-0.016	-0.012	23.028	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.024	-0.029	19.426	0.014	0.014	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.937	0.981	19.901	-0.143	-0.143	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.751	-0.830	18.754	0.205	0.205	0.000	0.000	0.000	0.000
51	A	53	VAL	0	-0.032	-0.028	18.364	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	54	SER	0	-0.038	-0.007	16.923	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	55	SER	0	0.065	0.036	17.223	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.809	-0.887	15.530	0.346	0.346	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.041	-0.021	17.120	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	58	ALA	0	-0.003	0.013	19.461	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.831	-0.900	21.226	0.112	0.112	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.019	-0.027	20.346	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	61	PHE	0	0.010	0.008	26.162	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.031	-0.014	28.355	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.908	-0.964	31.704	0.055	0.055	0.000	0.000	0.000	0.000
62	A	64	GLU	-1	-0.958	-0.972	35.337	0.037	0.037	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.067	-0.018	33.752	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	THR	0	0.082	0.024	36.181	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	67	PRO	0	0.020	-0.017	35.802	0.003	0.003	0.000	0.000	0.000	0.000
66	A	68	ALA	0	-0.020	0.008	34.314	0.001	0.001	0.000	0.000	0.000	0.000
67	A	69	GLN	0	0.057	0.042	31.418	0.000	0.000	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.065	0.055	30.969	0.006	0.006	0.000	0.000	0.000	0.000
69	A	71	GLY	0	0.011	0.020	29.742	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.076	-0.077	25.101	0.003	0.003	0.000	0.000	0.000	0.000
71	A	73	TYR	0	-0.062	-0.050	23.598	0.000	0.000	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.920	0.960	17.907	-0.101	-0.101	0.000	0.000	0.000	0.000
73	A	76	CYS	0	-0.006	0.009	12.956	0.004	0.004	0.000	0.000	0.000	0.000
74	A	77	TYR	0	0.021	-0.016	9.200	0.051	0.051	0.000	0.000	0.000	0.000
75	A	78	ARG	1	0.840	0.911	9.695	-0.190	-0.190	0.000	0.000	0.000	0.000
76	A	79	ARG	1	0.898	0.953	7.744	-1.264	-1.264	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.023	0.000	9.649	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.872	-0.936	7.267	1.327	1.327	0.000	0.000	0.000	0.000
79	A	82	TRP	0	-0.086	-0.032	5.461	0.013	0.121	-0.001	-0.004	-0.103	0.000
80	A	83	GLY	0	0.077	0.028	6.269	-0.180	-0.180	0.000	0.000	0.000	0.000
81	A	84	PRO	0	0.050	0.008	8.272	0.192	0.192	0.000	0.000	0.000	0.000
82	A	85	GLY	0	0.035	0.021	11.652	0.087	0.087	0.000	0.000	0.000	0.000
83	A	86	VAL	0	-0.069	-0.018	5.364	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	87	TRP	0	0.043	0.018	8.858	0.218	0.218	0.000	0.000	0.000	0.000
85	A	88	SER	0	-0.028	-0.007	8.110	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	89	GLN	0	-0.049	-0.021	8.126	-0.112	-0.112	0.000	0.000	0.000	0.000
87	A	90	PRO	0	0.068	0.013	10.726	0.039	0.039	0.000	0.000	0.000	0.000
88	A	91	SER	0	-0.003	0.007	14.393	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	92	ASP	-1	-0.866	-0.917	17.066	0.112	0.112	0.000	0.000	0.000	0.000
90	A	93	VAL	0	-0.021	-0.020	19.775	0.006	0.006	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.012	0.018	22.658	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.856	-0.920	25.293	0.058	0.058	0.000	0.000	0.000	0.000
93	A	96	LEU	0	-0.022	-0.002	28.506	0.000	0.000	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.037	-0.024	30.873	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	98	VAL	0	0.029	0.013	34.449	0.001	0.001	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.049	-0.038	37.020	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.812	-0.918	40.481	0.034	0.034	0.000	0.000	0.000	0.000
98	A	101	GLU	-1	-0.905	-0.948	43.715	0.026	0.026	0.000	0.000	0.000	0.000
99	A	102	LEU	0	-0.052	-0.024	39.580	0.001	0.001	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.011	-0.007	40.044	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.903	0.972	43.276	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.055	-0.012	44.665	0.000	0.000	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.073	-0.043	45.541	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	107	LEU	0	0.033	-0.002	47.658	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.011	0.002	48.717	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	109	ALA	0	0.045	0.019	51.494	0.001	0.001	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.071	-0.042	47.643	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.002	-0.004	50.473	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.023	0.017	52.597	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	PRO	0	-0.033	-0.016	54.205	0.000	0.000	0.000	0.000	0.000	0.000
111	A	114	VAL	0	0.019	0.007	56.452	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.019	-0.007	58.731	0.000	0.000	0.000	0.000	0.000	0.000
113	A	116	GLY	0	0.051	0.018	61.215	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.016	-0.017	63.766	0.001	0.001	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.021	0.017	65.253	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	ALA	0	0.012	0.023	61.115	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	ASN	0	0.001	-0.020	57.327	0.000	0.000	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.035	0.026	56.000	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.006	0.005	50.411	0.001	0.001	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.024	0.026	51.705	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.851	0.896	43.201	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	125	CYS	0	-0.067	0.002	46.891	0.000	0.000	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.005	-0.014	42.890	0.002	0.002	0.000	0.000	0.000	0.000
124	A	127	GLY	0	0.082	0.043	41.416	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	128	ARG	1	0.902	0.938	37.316	-0.029	-0.029	0.000	0.000	0.000	0.000
126	A	129	LEU	0	0.031	0.023	35.052	0.002	0.002	0.000	0.000	0.000	0.000
127	A	130	ARG	1	0.906	0.941	31.020	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	131	ASN	0	-0.024	-0.022	31.501	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	MET	0	0.031	0.044	35.947	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	SER	0	0.002	-0.001	39.424	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	PHE	0	0.014	-0.001	40.701	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	135	VAL	0	0.011	0.002	45.537	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	LEU	0	-0.009	0.001	49.281	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.047	0.006	52.085	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.879	0.934	55.637	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	139	GLU	-1	-0.888	-0.953	58.716	0.019	0.019	0.000	0.000	0.000	0.000
137	A	140	GLY	0	-0.001	-0.002	61.683	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.082	-0.041	60.536	0.000	0.000	0.000	0.000	0.000	0.000
139	A	142	ALA	0	0.015	0.011	60.165	0.000	0.000	0.000	0.000	0.000	0.000
140	A	143	ALA	0	-0.007	0.003	57.818	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	PRO	0	0.009	0.007	53.152	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.038	-0.017	55.302	0.000	0.000	0.000	0.000	0.000	0.000
143	A	146	GLN	0	-0.051	-0.040	51.410	0.001	0.001	0.000	0.000	0.000	0.000
144	A	147	TYR	0	0.050	0.026	43.905	0.000	0.000	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.849	0.913	43.931	-0.030	-0.030	0.000	0.000	0.000	0.000
146	A	149	HIS	0	-0.026	0.010	38.079	0.002	0.002	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.031	-0.041	39.629	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.035	0.030	34.159	0.002	0.002	0.000	0.000	0.000	0.000
149	A	152	GLN	0	0.054	0.020	34.735	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	PRO	0	-0.005	0.012	35.623	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	TRP	0	-0.020	-0.033	38.033	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	155	ALA	0	0.022	0.046	41.688	0.001	0.001	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.746	-0.839	44.487	0.026	0.026	0.000	0.000	0.000	0.000
154	A	157	PHE	0	0.011	-0.005	47.284	0.001	0.001	0.000	0.000	0.000	0.000
155	A	158	THR	0	0.009	0.015	50.673	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	LEU	0	-0.003	0.005	53.380	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.024	-0.003	57.030	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	GLY	0	0.065	0.028	59.969	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	ALA	0	-0.020	-0.019	62.545	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.920	0.952	62.079	-0.017	-0.017	0.000	0.000	0.000	0.000
161	A	164	ALA	0	0.017	0.028	60.582	0.000	0.000	0.000	0.000	0.000	0.000
162	A	165	PRO	0	0.022	0.024	61.247	0.000	0.000	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.028	0.017	62.635	0.000	0.000	0.000	0.000	0.000	0.000
164	A	167	THR	0	0.008	0.007	59.846	0.000	0.000	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.015	-0.022	55.645	0.000	0.000	0.000	0.000	0.000	0.000
166	A	169	SER	0	0.033	0.017	53.998	0.000	0.000	0.000	0.000	0.000	0.000
167	A	171	TYR	0	0.066	0.033	47.929	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	172	TYR	0	-0.045	-0.055	40.421	0.001	0.001	0.000	0.000	0.000	0.000
169	A	173	HIS	0	0.014	0.001	43.183	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	THR	0	0.048	0.011	38.357	0.000	0.000	0.000	0.000	0.000	0.000
171	A	175	PRO	0	-0.058	-0.016	37.168	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	SER	0	0.000	0.005	37.110	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ALA	0	-0.014	0.015	39.689	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	PRO	0	0.029	0.014	37.798	0.003	0.003	0.000	0.000	0.000	0.000
175	A	179	TYR	0	0.042	0.007	40.572	0.000	0.000	0.000	0.000	0.000	0.000
176	A	180	VAL	0	0.038	0.020	39.975	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	LEU	0	-0.017	-0.012	43.018	0.001	0.001	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.009	0.007	44.315	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	GLN	0	-0.013	0.005	45.599	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	184	ARG	1	0.941	0.958	48.342	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	185	SER	0	-0.005	-0.002	49.760	0.000	0.000	0.000	0.000	0.000	0.000
182	A	186	GLU	-1	-0.860	-0.919	50.864	0.019	0.019	0.000	0.000	0.000	0.000
183	A	187	VAL	0	-0.022	-0.018	53.665	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.008	0.006	53.821	0.000	0.000	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.003	-0.006	56.949	0.000	0.000	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.016	0.003	57.329	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:3:SER)