FMO DATABASE

FMODB ID: 3J6KL

Calculation Name: 2FB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q812L9

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	204
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2148101.26625
FMO2-HF: Nuclear repulsion	2069015.899714
FMO2-HF: Total energy	-79085.366535
FMO2-MP2: Total energy	-79315.380687

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:2:SER)

Summations of interaction energy for fragment #1(A:2: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.
-29.041	-30.196	19.596	-10.101	-8.336	-0.085

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : -0.023

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	4	ALA	0	0.094	0.032	3.794	-1.678	-0.249	0.000	-0.619	-0.809	0.004
4	A	5	MET	0	-0.019	0.002	5.404	0.002	0.002	0.000	0.000	0.000	0.000
5	A	6	HIS	0	-0.070	-0.049	4.027	0.077	0.200	-0.001	-0.013	-0.109	0.000
6	A	7	GLU	-1	-0.768	-0.886	2.511	-4.490	-2.092	0.730	-1.480	-1.648	-0.015
7	A	8	TRP	0	-0.052	-0.010	5.279	0.148	0.178	-0.001	-0.001	-0.027	0.000
8	A	9	GLY	0	0.040	0.013	8.846	0.011	0.011	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.000	0.002	5.789	0.037	0.037	0.000	0.000	0.000	0.000
10	A	11	SER	0	-0.016	-0.025	8.690	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.841	-0.915	10.853	0.033	0.033	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.895	-0.950	12.723	0.044	0.044	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.014	0.008	11.319	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.792	0.898	14.825	0.013	0.013	0.000	0.000	0.000	0.000
15	A	16	ILE	0	-0.009	-0.003	17.030	0.005	0.005	0.000	0.000	0.000	0.000
16	A	17	GLN	0	0.035	0.009	15.923	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.031	-0.024	18.266	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.929	0.962	20.788	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.036	0.024	22.071	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.032	-0.010	23.541	0.003	0.003	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.017	-0.011	24.365	0.000	0.000	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.888	-0.940	26.794	0.004	0.004	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.054	-0.031	26.667	0.002	0.002	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.006	0.000	29.565	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.914	-0.964	30.508	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.929	0.970	32.848	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	GLU	-1	-0.814	-0.891	34.174	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.024	0.011	34.488	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	SER	0	-0.110	-0.057	37.358	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.023	-0.020	38.646	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	MET	0	0.007	0.006	38.644	0.000	0.000	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.901	0.940	40.909	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.007	-0.009	43.214	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.005	0.005	44.635	0.000	0.000	0.000	0.000	0.000	0.000
35	A	36	ILE	0	-0.036	-0.014	46.336	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.934	-0.954	48.060	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.781	0.888	47.703	0.004	0.004	0.000	0.000	0.000	0.000
38	A	39	GLU	-1	-0.901	-0.958	51.512	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	40	ASP	-1	-1.021	-1.000	52.353	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.880	-0.934	46.249	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	42	CYS	0	0.027	0.011	48.155	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	ILE	0	0.051	0.019	43.637	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.020	-0.002	42.989	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	45	CYS	0	-0.097	-0.044	42.903	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.918	0.945	38.870	0.011	0.011	0.000	0.000	0.000	0.000
46	A	47	MET	0	-0.045	-0.019	38.050	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	GLU	-1	-0.937	-0.962	36.028	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	49	ASP	-1	-0.869	-0.938	34.388	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.014	-0.012	32.896	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.010	-0.003	32.527	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	HIS	0	0.038	0.027	28.031	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	53	MET	0	-0.028	0.008	28.642	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	54	LEU	0	0.019	0.008	27.658	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.005	0.000	27.300	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	56	ASN	0	-0.036	-0.039	24.260	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.004	0.006	22.957	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	GLN	0	-0.046	-0.018	22.647	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	THR	0	0.005	0.001	20.047	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.036	-0.007	18.483	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.057	0.028	17.606	-0.013	-0.013	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.022	-0.006	17.936	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.016	-0.024	13.522	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.018	-0.003	13.371	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	65	TYR	0	-0.001	-0.010	13.376	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	66	ILE	0	-0.016	0.004	11.838	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	GLN	0	-0.007	-0.002	5.693	0.025	0.025	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.016	0.000	8.954	-0.016	-0.016	0.000	0.000	0.000	0.000
68	A	69	TYR	0	-0.026	-0.024	10.602	0.062	0.062	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.011	0.002	9.482	0.054	0.054	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.016	0.001	4.938	0.102	0.102	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.042	-0.020	4.055	0.226	0.490	0.000	-0.043	-0.221	0.000
72	A	73	TYR	0	-0.040	-0.016	5.800	0.551	0.551	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.062	-0.047	6.051	-0.347	-0.347	0.000	0.000	0.000	0.000
74	A	75	GLU	-1	-0.818	-0.863	1.684	-25.702	-31.211	18.870	-7.942	-5.419	-0.074
75	A	76	SER	0	-0.025	-0.035	5.148	0.331	0.368	-0.001	-0.002	-0.033	0.000
76	A	77	SER	0	0.032	0.018	7.871	0.205	0.205	0.000	0.000	0.000	0.000
77	A	78	SER	0	0.056	0.038	9.243	0.109	0.109	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.007	0.006	11.069	0.106	0.106	0.000	0.000	0.000	0.000
79	A	80	ILE	0	0.046	0.019	11.693	0.078	0.078	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.017	-0.017	13.119	0.073	0.073	0.000	0.000	0.000	0.000
81	A	82	THR	0	-0.040	-0.029	14.979	0.047	0.047	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.009	0.009	16.992	0.031	0.031	0.000	0.000	0.000	0.000
83	A	84	ILE	0	-0.001	-0.004	18.061	0.031	0.031	0.000	0.000	0.000	0.000
84	A	85	GLN	0	-0.001	0.005	18.005	0.024	0.024	0.000	0.000	0.000	0.000
85	A	86	HIS	0	-0.078	-0.060	21.131	0.029	0.029	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.017	-0.011	21.697	0.014	0.014	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.029	-0.022	23.958	0.015	0.015	0.000	0.000	0.000	0.000
88	A	89	ALA	0	-0.019	-0.011	25.652	0.011	0.011	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.757	0.866	24.559	0.152	0.152	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.892	0.954	28.823	0.082	0.082	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.019	-0.006	27.181	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.029	0.014	26.897	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.025	-0.014	23.084	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.031	-0.009	23.103	0.009	0.009	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.009	-0.005	16.626	-0.007	-0.007	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.036	0.022	17.128	0.007	0.007	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.028	-0.015	11.616	-0.042	-0.042	0.000	0.000	0.000	0.000
98	A	99	GLU	-1	-0.800	-0.895	12.885	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.757	0.859	11.667	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.063	-0.036	12.407	0.062	0.062	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.926	-0.960	13.738	0.022	0.022	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.062	-0.043	15.886	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	104	LEU	0	0.029	-0.001	17.036	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.866	-0.921	19.868	-0.060	-0.060	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.025	-0.011	21.884	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.069	-0.035	22.273	0.004	0.004	0.000	0.000	0.000	0.000
107	A	108	ILE	0	-0.030	-0.003	20.155	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	GLN	0	-0.004	0.002	24.312	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.027	-0.025	23.129	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.039	0.048	25.085	0.009	0.009	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.054	-0.030	25.054	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	THR	0	-0.012	-0.024	20.829	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.058	-0.033	19.734	0.007	0.007	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.062	-0.036	16.742	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.005	0.019	16.987	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	117	HIS	0	0.060	0.023	11.290	-0.063	-0.063	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.003	0.014	11.534	0.089	0.089	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.014	-0.015	13.345	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	120	ALA	0	0.063	0.023	15.777	0.020	0.020	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.044	0.011	17.651	0.021	0.021	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.009	0.009	18.137	0.023	0.023	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.028	0.007	15.703	0.022	0.022	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.786	-0.877	20.048	-0.170	-0.170	0.000	0.000	0.000	0.000
124	A	125	SER	0	-0.024	-0.008	23.013	0.020	0.020	0.000	0.000	0.000	0.000
125	A	126	ILE	0	-0.040	-0.018	20.538	0.013	0.013	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.029	0.017	21.155	0.011	0.011	0.000	0.000	0.000	0.000
127	A	128	TYR	0	0.000	0.013	26.013	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.026	0.010	28.880	0.003	0.003	0.000	0.000	0.000	0.000
129	A	130	GLY	0	-0.006	-0.003	31.968	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.089	-0.044	27.740	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.008	-0.013	30.484	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.024	-0.015	24.755	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.036	-0.011	26.469	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.953	-0.964	27.875	-0.088	-0.088	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.032	0.015	27.124	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	ALA	0	-0.047	-0.029	22.198	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.002	0.002	17.659	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.025	0.004	16.395	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	VAL	0	-0.005	-0.004	11.429	-0.026	-0.026	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.890	0.926	10.384	0.145	0.145	0.000	0.000	0.000	0.000
141	A	142	ASN	0	0.045	0.010	4.112	0.073	0.146	-0.001	-0.001	-0.070	0.000
142	A	143	ASN	0	0.014	0.022	5.124	0.460	0.460	0.000	0.000	0.000	0.000
143	A	144	HIS	0	0.000	-0.001	8.843	0.174	0.174	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.009	-0.001	12.293	0.030	0.030	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.029	0.009	14.785	0.014	0.014	0.000	0.000	0.000	0.000
146	A	147	SER	0	0.056	0.025	16.936	0.017	0.017	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.013	0.009	20.039	-0.015	-0.015	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.033	0.021	22.774	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.050	-0.026	21.101	0.017	0.017	0.000	0.000	0.000	0.000
150	A	151	ILE	0	0.025	0.009	25.161	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.018	0.014	22.501	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.014	0.006	25.687	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.008	-0.009	28.252	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.014	-0.043	29.768	0.005	0.005	0.000	0.000	0.000	0.000
155	A	156	LYS	1	0.912	0.942	31.429	0.037	0.037	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.026	0.002	32.642	0.003	0.003	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.005	-0.028	34.557	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.930	-0.936	34.572	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.066	-0.024	31.941	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	ASP	-1	-0.859	-0.931	33.128	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.027	-0.038	34.963	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.939	-0.955	36.459	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.079	-0.017	30.575	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.071	0.030	33.150	0.002	0.002	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.009	-0.032	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.876	0.908	27.110	0.096	0.096	0.000	0.000	0.000	0.000
167	A	168	HIS	0	0.054	0.020	27.273	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	ARG	1	0.943	0.962	27.778	0.048	0.048	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.013	0.014	26.943	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.017	0.017	23.478	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.010	0.002	24.025	0.003	0.003	0.000	0.000	0.000	0.000
172	A	173	GLY	0	0.019	0.009	26.019	0.006	0.006	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.009	-0.007	20.362	0.005	0.005	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.035	-0.016	21.773	0.008	0.008	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.829	-0.880	22.742	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.762	0.879	24.770	0.036	0.036	0.000	0.000	0.000	0.000
177	A	178	SER	0	0.020	0.023	19.780	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.774	-0.881	15.333	0.047	0.047	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.003	0.012	16.304	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.005	0.013	14.400	0.006	0.006	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.061	-0.028	16.904	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.001	0.008	15.753	0.013	0.013	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.015	-0.019	19.913	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	VAL	0	0.001	0.014	22.874	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.012	0.006	25.340	0.004	0.004	0.000	0.000	0.000	0.000
186	A	187	GLU	-1	-0.788	-0.888	29.093	-0.086	-0.086	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.954	-0.951	31.334	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.006	-0.026	31.568	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.019	0.016	28.486	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.941	0.995	26.936	0.057	0.057	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.003	0.007	22.147	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.037	-0.034	23.268	0.009	0.009	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.017	0.006	18.881	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.007	0.010	20.874	0.012	0.012	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.022	-0.009	17.035	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.021	0.007	20.490	0.007	0.007	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.010	0.006	22.636	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.040	-0.003	24.292	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	LEU	0	-0.002	-0.005	23.748	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	201	TYR	0	0.001	0.001	21.893	0.007	0.007	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.035	-0.026	23.260	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	203	ILE	0	-0.001	0.002	19.026	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	SER	0	0.050	0.021	22.160	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.013	0.015	16.835	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)