FMO DATABASE

FMODB ID: VVM11

Calculation Name: 2B6N-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2B6N

Chain ID: A

ChEMBL ID:

UniProt ID: Q3HUQ2

Base Structure: X-ray

Registration Date: 2025-10-03

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	276
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3506434.380362
FMO2-HF: Nuclear repulsion	3406338.101977
FMO2-HF: Total energy	-100096.278385
FMO2-MP2: Total energy	-100388.393412

3D Structure Molmil

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:ALA)

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

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.
-207.295	-203.715	11.82	-8.713	-6.689	-0.097

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.756 / q_NPA : 0.867

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	GLN	0	0.005	0.004	3.820	3.369	4.795	-0.019	-0.626	-0.782	-0.002
25	A	25	HIS	1	0.756	0.835	3.028	59.838	60.503	0.052	-0.273	-0.443	-0.002
26	A	26	THR	0	-0.016	-0.013	2.780	-0.069	2.957	0.349	-1.590	-1.785	-0.014
27	A	27	ASP	-1	-0.854	-0.916	1.732	-107.586	-109.280	11.439	-6.190	-3.556	-0.079
28	A	28	TYR	0	0.006	0.016	4.168	4.065	4.222	-0.001	-0.034	-0.123	0.000
4	A	4	PRO	0	0.029	0.015	6.313	2.481	2.481	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.053	-0.029	9.724	0.785	0.785	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.012	0.026	10.365	0.841	0.841	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.005	-0.009	12.086	1.918	1.918	0.000	0.000	0.000	0.000
8	A	8	TRP	0	0.001	-0.019	14.484	-1.111	-1.111	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.001	-0.002	16.410	-0.162	-0.162	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.027	0.003	9.792	0.121	0.121	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.809	-0.915	12.087	-24.346	-24.346	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.681	0.806	13.147	18.003	18.003	0.000	0.000	0.000	0.000
13	A	13	ILE	0	-0.050	-0.024	12.296	0.946	0.946	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.756	-0.867	8.598	-33.854	-33.854	0.000	0.000	0.000	0.000
15	A	15	GLN	0	0.027	0.021	10.655	-0.489	-0.489	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.823	0.898	13.457	21.086	21.086	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.020	-0.016	16.856	1.564	1.564	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.057	0.065	18.075	-0.740	-0.740	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.055	-0.047	19.928	0.584	0.584	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.020	-0.010	16.220	-0.221	-0.221	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.903	-0.954	12.099	-25.588	-25.588	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.068	-0.034	13.896	0.717	0.717	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.045	-0.048	6.676	-1.022	-1.022	0.000	0.000	0.000	0.000
24	A	24	TYR	0	-0.016	0.004	7.423	0.090	0.090	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.824	-0.914	5.685	-36.773	-36.773	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.002	-0.006	7.307	2.460	2.460	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.021	-0.043	9.865	2.949	2.949	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.059	-0.026	12.200	0.555	0.555	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.037	0.001	14.443	1.342	1.342	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.016	-0.004	16.345	-0.222	-0.222	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.004	-0.002	17.039	0.241	0.241	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.002	-0.008	19.033	0.287	0.287	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.009	-0.013	20.705	-0.135	-0.135	0.000	0.000	0.000	0.000
38	A	38	ILE	0	-0.011	0.004	23.478	0.451	0.451	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.750	-0.876	25.685	-11.608	-11.608	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.025	-0.042	27.959	0.252	0.252	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.031	0.027	27.760	0.312	0.312	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.050	-0.030	21.339	-0.334	-0.334	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.013	0.001	23.655	0.233	0.233	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.020	-0.015	22.236	-0.868	-0.868	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.027	-0.027	21.580	-0.355	-0.355	0.000	0.000	0.000	0.000
46	A	46	HIS	0	-0.054	-0.024	18.786	-0.574	-0.574	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.003	-0.016	17.217	-0.147	-0.147	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.791	-0.848	13.811	-21.498	-21.498	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.035	0.008	14.038	-1.155	-1.155	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.019	0.004	14.892	-0.429	-0.429	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.030	-0.019	15.905	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.803	0.909	12.623	21.919	21.919	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.017	0.012	17.378	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.034	-0.012	20.080	0.565	0.565	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.024	0.000	23.697	-0.279	-0.279	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.004	0.004	26.969	0.010	0.010	0.000	0.000	0.000	0.000
57	A	57	TYR	0	-0.071	-0.055	28.222	0.320	0.320	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.724	-0.833	30.993	-9.410	-9.410	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.033	-0.038	32.456	0.319	0.319	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.146	-0.064	34.801	0.234	0.234	0.000	0.000	0.000	0.000
61	A	60	ASP	-1	-0.831	-0.914	36.556	-8.124	-8.124	0.000	0.000	0.000	0.000
62	A	60	ASN	0	-0.097	-0.037	37.490	0.075	0.075	0.000	0.000	0.000	0.000
63	A	60	ASP	-1	-0.860	-0.922	35.406	-8.444	-8.444	0.000	0.000	0.000	0.000
64	A	61	TYR	0	0.013	-0.010	32.255	-0.157	-0.157	0.000	0.000	0.000	0.000
65	A	62	ASP	-1	-0.897	-0.954	30.458	-10.309	-10.309	0.000	0.000	0.000	0.000
66	A	63	ALA	0	-0.023	0.007	28.317	0.077	0.077	0.000	0.000	0.000	0.000
67	A	64	THR	0	0.014	0.000	27.737	-0.634	-0.634	0.000	0.000	0.000	0.000
68	A	65	ASP	-1	-0.721	-0.813	26.335	-11.010	-11.010	0.000	0.000	0.000	0.000
69	A	66	CYS	0	-0.027	-0.024	28.499	0.024	0.024	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.076	-0.049	29.899	-0.016	-0.016	0.000	0.000	0.000	0.000
71	A	68	GLY	0	-0.005	-0.025	26.450	0.043	0.043	0.000	0.000	0.000	0.000
72	A	69	HIS	0	-0.036	-0.042	24.998	-0.597	-0.597	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.062	0.036	24.193	-0.529	-0.529	0.000	0.000	0.000	0.000
74	A	71	THR	0	0.005	-0.050	21.829	-0.639	-0.639	0.000	0.000	0.000	0.000
75	A	72	HIS	0	-0.038	0.004	20.503	-0.760	-0.760	0.000	0.000	0.000	0.000
76	A	73	VAL	0	0.016	0.018	19.527	-1.023	-1.023	0.000	0.000	0.000	0.000
77	A	74	ALA	0	0.019	0.005	18.744	-0.847	-0.847	0.000	0.000	0.000	0.000
78	A	75	GLY	0	-0.001	-0.003	16.219	-0.991	-0.991	0.000	0.000	0.000	0.000
79	A	76	THR	0	-0.006	-0.010	14.743	-1.323	-1.323	0.000	0.000	0.000	0.000
80	A	77	ILE	0	-0.041	-0.008	14.357	-1.161	-1.161	0.000	0.000	0.000	0.000
81	A	78	GLY	0	0.021	0.011	11.938	-1.714	-1.714	0.000	0.000	0.000	0.000
82	A	79	GLY	0	0.017	0.019	12.739	0.127	0.127	0.000	0.000	0.000	0.000
83	A	80	SER	0	-0.021	-0.025	9.838	-1.345	-1.345	0.000	0.000	0.000	0.000
84	A	81	THR	0	-0.068	-0.051	9.140	-2.902	-2.902	0.000	0.000	0.000	0.000
85	A	82	TYR	0	-0.018	-0.037	11.333	-0.813	-0.813	0.000	0.000	0.000	0.000
86	A	83	GLY	0	0.013	0.035	11.915	0.554	0.554	0.000	0.000	0.000	0.000
87	A	84	VAL	0	-0.042	-0.010	9.747	-2.533	-2.533	0.000	0.000	0.000	0.000
88	A	85	ALA	0	-0.006	-0.001	8.488	-3.770	-3.770	0.000	0.000	0.000	0.000
89	A	86	LYS	1	0.773	0.877	5.587	33.877	33.877	0.000	0.000	0.000	0.000
90	A	87	ASN	0	-0.033	-0.018	8.709	2.427	2.427	0.000	0.000	0.000	0.000
91	A	88	VAL	0	-0.026	0.016	10.361	1.488	1.488	0.000	0.000	0.000	0.000
92	A	89	ASN	0	-0.026	-0.012	13.237	0.674	0.674	0.000	0.000	0.000	0.000
93	A	90	VAL	0	0.001	-0.007	16.366	0.119	0.119	0.000	0.000	0.000	0.000
94	A	91	VAL	0	0.020	0.009	18.960	0.510	0.510	0.000	0.000	0.000	0.000
95	A	92	GLY	0	0.018	0.018	22.771	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	93	VAL	0	-0.028	-0.024	25.030	0.400	0.400	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.794	0.862	28.182	9.175	9.175	0.000	0.000	0.000	0.000
98	A	95	VAL	0	-0.024	-0.017	30.517	0.346	0.346	0.000	0.000	0.000	0.000
99	A	96	LEU	0	-0.071	-0.022	30.192	0.294	0.294	0.000	0.000	0.000	0.000
100	A	97	ASN	0	0.084	0.049	32.940	-0.192	-0.192	0.000	0.000	0.000	0.000
101	A	99	SER	0	-0.072	-0.040	34.356	-0.055	-0.055	0.000	0.000	0.000	0.000
102	A	100	GLY	0	0.040	0.022	32.718	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	101	SER	0	-0.027	0.000	33.595	0.011	0.011	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.083	0.028	36.109	-0.099	-0.099	0.000	0.000	0.000	0.000
105	A	103	SER	0	-0.029	-0.006	37.087	0.161	0.161	0.000	0.000	0.000	0.000
106	A	104	ASN	0	0.061	0.016	37.518	-0.306	-0.306	0.000	0.000	0.000	0.000
107	A	105	SER	0	0.009	0.002	37.877	-0.137	-0.137	0.000	0.000	0.000	0.000
108	A	106	GLY	0	0.051	0.037	36.999	-0.055	-0.055	0.000	0.000	0.000	0.000
109	A	107	VAL	0	0.043	0.017	32.625	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	108	ILE	0	-0.022	-0.011	33.453	-0.228	-0.228	0.000	0.000	0.000	0.000
111	A	109	ALA	0	-0.047	-0.015	35.297	-0.078	-0.078	0.000	0.000	0.000	0.000
112	A	110	GLY	0	0.072	0.031	31.822	-0.113	-0.113	0.000	0.000	0.000	0.000
113	A	111	ILE	0	-0.020	-0.010	30.418	-0.269	-0.269	0.000	0.000	0.000	0.000
114	A	112	ASN	0	-0.035	-0.024	31.222	-0.233	-0.233	0.000	0.000	0.000	0.000
115	A	113	TRP	0	0.017	0.025	27.186	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	114	VAL	0	0.041	0.017	26.129	-0.097	-0.097	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.868	0.941	28.621	8.841	8.841	0.000	0.000	0.000	0.000
118	A	116	ASN	0	-0.066	-0.038	30.654	-0.016	-0.016	0.000	0.000	0.000	0.000
119	A	117	ASN	0	-0.070	-0.039	29.207	0.260	0.260	0.000	0.000	0.000	0.000
120	A	118	ALA	0	-0.007	0.021	25.227	-0.318	-0.318	0.000	0.000	0.000	0.000
121	A	119	SER	0	-0.023	-0.016	24.097	0.428	0.428	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.005	0.005	22.379	-0.451	-0.451	0.000	0.000	0.000	0.000
123	A	126	PRO	0	0.014	0.003	18.293	0.380	0.380	0.000	0.000	0.000	0.000
124	A	127	ALA	0	0.036	0.028	19.684	-0.374	-0.374	0.000	0.000	0.000	0.000
125	A	128	VAL	0	-0.022	0.000	17.407	0.299	0.299	0.000	0.000	0.000	0.000
126	A	129	ALA	0	0.006	0.001	20.696	0.119	0.119	0.000	0.000	0.000	0.000
127	A	130	ASN	0	0.011	0.006	20.942	-0.278	-0.278	0.000	0.000	0.000	0.000
128	A	131	MET	0	-0.014	0.002	23.049	0.407	0.407	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.021	-0.007	23.562	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	133	LEU	0	-0.003	-0.009	26.215	0.263	0.263	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.035	0.005	30.053	-0.141	-0.141	0.000	0.000	0.000	0.000
132	A	135	GLY	0	-0.014	0.002	33.124	0.141	0.141	0.000	0.000	0.000	0.000
133	A	136	GLY	0	0.006	0.004	36.851	-0.075	-0.075	0.000	0.000	0.000	0.000
134	A	137	ALA	0	0.003	0.003	39.042	-0.070	-0.070	0.000	0.000	0.000	0.000
135	A	138	SER	0	-0.035	-0.014	38.870	0.274	0.274	0.000	0.000	0.000	0.000
136	A	139	GLN	0	0.002	-0.011	38.912	-0.124	-0.124	0.000	0.000	0.000	0.000
137	A	140	ALA	0	0.021	0.012	39.321	-0.142	-0.142	0.000	0.000	0.000	0.000
138	A	141	THR	0	-0.020	-0.023	34.495	-0.104	-0.104	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.714	-0.832	34.855	-8.958	-8.958	0.000	0.000	0.000	0.000
140	A	143	ASP	-1	-0.859	-0.919	35.024	-8.183	-8.183	0.000	0.000	0.000	0.000
141	A	144	ALA	0	-0.036	-0.014	35.155	-0.105	-0.105	0.000	0.000	0.000	0.000
142	A	145	VAL	0	0.032	0.012	29.575	-0.199	-0.199	0.000	0.000	0.000	0.000
143	A	146	ASN	0	0.052	0.020	31.228	-0.469	-0.469	0.000	0.000	0.000	0.000
144	A	147	ALA	0	-0.023	-0.015	32.772	-0.112	-0.112	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.018	-0.012	29.737	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	149	VAL	0	-0.012	0.004	27.478	-0.323	-0.323	0.000	0.000	0.000	0.000
147	A	150	ALA	0	-0.033	-0.021	29.250	-0.179	-0.179	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.054	-0.022	30.648	0.095	0.095	0.000	0.000	0.000	0.000
149	A	152	GLY	0	-0.007	-0.002	27.454	-0.139	-0.139	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.028	-0.007	24.000	-0.568	-0.568	0.000	0.000	0.000	0.000
151	A	154	THR	0	0.023	-0.005	21.021	0.287	0.287	0.000	0.000	0.000	0.000
152	A	155	PHE	0	0.026	0.002	22.857	-0.282	-0.282	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.024	-0.004	20.442	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	157	VAL	0	0.015	0.005	23.729	0.203	0.203	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.032	0.018	25.993	-0.211	-0.211	0.000	0.000	0.000	0.000
156	A	159	ALA	0	-0.011	-0.001	26.951	0.422	0.422	0.000	0.000	0.000	0.000
157	A	160	GLY	0	0.040	0.022	29.642	0.461	0.461	0.000	0.000	0.000	0.000
158	A	161	ASN	0	-0.030	-0.017	29.533	-0.546	-0.546	0.000	0.000	0.000	0.000
159	A	162	ASP	-1	-0.755	-0.877	32.478	-8.807	-8.807	0.000	0.000	0.000	0.000
160	A	163	ASN	0	-0.027	0.002	34.597	0.085	0.085	0.000	0.000	0.000	0.000
161	A	164	SER	0	-0.017	-0.015	35.751	0.325	0.325	0.000	0.000	0.000	0.000
162	A	165	ASN	0	0.009	-0.006	35.531	-0.459	-0.459	0.000	0.000	0.000	0.000
163	A	166	ALA	0	0.082	0.029	32.569	0.180	0.180	0.000	0.000	0.000	0.000
164	A	167	CYS	0	-0.084	-0.032	32.847	0.095	0.095	0.000	0.000	0.000	0.000
165	A	168	ASN	0	-0.084	-0.031	36.949	0.325	0.325	0.000	0.000	0.000	0.000
166	A	169	TYR	0	-0.031	-0.015	35.022	0.235	0.235	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.022	-0.022	34.994	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	171	PRO	0	0.029	-0.008	30.390	0.115	0.115	0.000	0.000	0.000	0.000
169	A	172	ALA	0	-0.003	0.007	30.827	-0.083	-0.083	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.801	0.896	31.887	8.093	8.093	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.053	-0.018	32.160	0.217	0.217	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.018	-0.014	31.985	-0.267	-0.267	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.914	-0.948	30.244	-10.055	-10.055	0.000	0.000	0.000	0.000
174	A	177	ALA	0	-0.049	-0.023	27.881	-0.411	-0.411	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.010	0.001	22.086	-0.039	-0.039	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.020	0.004	25.082	-0.347	-0.347	0.000	0.000	0.000	0.000
177	A	180	VAL	0	-0.038	-0.014	21.836	-0.110	-0.110	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.038	0.013	25.076	0.417	0.417	0.000	0.000	0.000	0.000
179	A	182	SER	0	-0.017	-0.045	24.364	-0.717	-0.717	0.000	0.000	0.000	0.000
180	A	183	THR	0	-0.031	-0.015	22.529	0.260	0.260	0.000	0.000	0.000	0.000
181	A	184	THR	0	0.012	-0.025	23.712	-0.256	-0.256	0.000	0.000	0.000	0.000
182	A	185	SER	0	0.034	0.015	21.757	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	ASN	0	-0.018	0.002	22.712	-0.378	-0.378	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.723	-0.825	21.676	-14.824	-14.824	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.033	-0.015	24.429	0.605	0.605	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.786	0.886	26.575	9.378	9.378	0.000	0.000	0.000	0.000
187	A	190	SER	0	-0.023	-0.017	26.663	0.119	0.119	0.000	0.000	0.000	0.000
188	A	191	SER	0	-0.013	-0.007	28.911	0.100	0.100	0.000	0.000	0.000	0.000
189	A	192	PHE	0	0.034	0.009	27.125	0.319	0.319	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.016	0.000	28.948	-0.074	-0.074	0.000	0.000	0.000	0.000
191	A	194	ASN	0	-0.050	-0.024	30.735	0.356	0.356	0.000	0.000	0.000	0.000
192	A	195	TYR	0	-0.016	-0.009	30.869	-0.336	-0.336	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.036	0.015	32.689	0.278	0.278	0.000	0.000	0.000	0.000
194	A	197	THR	0	-0.006	-0.024	32.541	-0.207	-0.207	0.000	0.000	0.000	0.000
195	A	199	LEU	0	0.015	0.027	28.004	-0.156	-0.156	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.831	-0.899	25.224	-11.573	-11.573	0.000	0.000	0.000	0.000
197	A	201	ILE	0	-0.066	-0.046	19.540	-0.225	-0.225	0.000	0.000	0.000	0.000
198	A	202	TYR	0	-0.009	-0.004	22.973	0.562	0.562	0.000	0.000	0.000	0.000
199	A	203	ALA	0	0.053	0.025	18.924	-0.815	-0.815	0.000	0.000	0.000	0.000
200	A	204	PRO	0	-0.015	0.010	17.371	1.050	1.050	0.000	0.000	0.000	0.000
201	A	205	GLY	0	0.054	0.017	20.367	-0.189	-0.189	0.000	0.000	0.000	0.000
202	A	206	SER	0	-0.021	-0.003	22.968	0.636	0.636	0.000	0.000	0.000	0.000
203	A	207	SER	0	-0.025	-0.025	23.160	-0.294	-0.294	0.000	0.000	0.000	0.000
204	A	208	ILE	0	0.015	0.027	18.143	-0.476	-0.476	0.000	0.000	0.000	0.000
205	A	209	THR	0	-0.032	-0.032	18.091	0.486	0.486	0.000	0.000	0.000	0.000
206	A	210	SER	0	0.005	-0.011	17.594	-1.233	-1.233	0.000	0.000	0.000	0.000
207	A	211	SER	0	0.019	0.005	18.393	0.395	0.395	0.000	0.000	0.000	0.000
208	A	212	TRP	0	-0.023	-0.016	19.949	0.246	0.246	0.000	0.000	0.000	0.000
209	A	213	TYR	0	0.041	0.017	23.772	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	213	THR	0	-0.017	0.001	26.240	0.047	0.047	0.000	0.000	0.000	0.000
211	A	213	SER	0	0.027	0.004	25.275	0.158	0.158	0.000	0.000	0.000	0.000
212	A	214	ASN	0	0.063	0.041	22.198	-0.151	-0.151	0.000	0.000	0.000	0.000
213	A	215	SER	0	-0.002	0.003	20.569	-0.581	-0.581	0.000	0.000	0.000	0.000
214	A	216	ALA	0	-0.048	0.004	21.244	-0.273	-0.273	0.000	0.000	0.000	0.000
215	A	217	THR	0	0.035	0.016	18.976	-0.262	-0.262	0.000	0.000	0.000	0.000
216	A	218	ASN	0	-0.020	-0.005	21.959	0.699	0.699	0.000	0.000	0.000	0.000
217	A	219	THR	0	0.007	0.008	22.117	-0.963	-0.963	0.000	0.000	0.000	0.000
218	A	220	ILE	0	-0.011	0.014	23.666	0.649	0.649	0.000	0.000	0.000	0.000
219	A	221	SER	0	-0.013	-0.006	24.268	-0.609	-0.609	0.000	0.000	0.000	0.000
220	A	222	GLY	0	0.036	0.012	25.757	0.473	0.473	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.031	-0.025	25.003	-0.537	-0.537	0.000	0.000	0.000	0.000
222	A	224	SER	0	-0.001	0.002	24.490	-0.367	-0.367	0.000	0.000	0.000	0.000
223	A	225	MET	0	0.024	0.030	21.305	-0.133	-0.133	0.000	0.000	0.000	0.000
224	A	226	ALA	0	-0.010	0.012	20.075	-0.769	-0.769	0.000	0.000	0.000	0.000
225	A	227	SER	0	0.015	-0.016	20.079	-0.574	-0.574	0.000	0.000	0.000	0.000
226	A	228	PRO	0	0.022	0.009	18.028	-0.464	-0.464	0.000	0.000	0.000	0.000
227	A	229	HIS	0	0.027	-0.001	14.697	-1.637	-1.637	0.000	0.000	0.000	0.000
228	A	230	VAL	0	0.012	-0.002	15.329	-1.170	-1.170	0.000	0.000	0.000	0.000
229	A	231	ALA	0	0.003	0.007	17.187	-0.397	-0.397	0.000	0.000	0.000	0.000
230	A	232	GLY	0	0.055	0.025	13.634	-0.252	-0.252	0.000	0.000	0.000	0.000
231	A	233	VAL	0	-0.010	-0.007	12.384	-1.419	-1.419	0.000	0.000	0.000	0.000
232	A	234	ALA	0	-0.013	-0.006	13.723	-0.344	-0.344	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.001	-0.002	13.472	0.261	0.261	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.019	-0.009	8.082	-0.242	-0.242	0.000	0.000	0.000	0.000
235	A	237	TYR	0	0.022	-0.017	11.441	0.589	0.589	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.045	-0.013	14.014	0.834	0.834	0.000	0.000	0.000	0.000
237	A	239	ASP	-1	-0.809	-0.889	9.727	-28.897	-28.897	0.000	0.000	0.000	0.000
238	A	240	GLU	-1	-0.825	-0.872	11.429	-23.468	-23.468	0.000	0.000	0.000	0.000
239	A	241	ASN	0	-0.031	-0.036	12.767	1.584	1.584	0.000	0.000	0.000	0.000
240	A	241	PRO	0	0.040	0.027	16.402	0.825	0.825	0.000	0.000	0.000	0.000
241	A	242	ASN	0	-0.082	-0.040	18.791	1.309	1.309	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.079	-0.019	17.642	0.791	0.791	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.043	0.001	21.546	0.142	0.142	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.066	0.032	23.524	-0.375	-0.375	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.022	0.030	24.200	-0.248	-0.248	0.000	0.000	0.000	0.000
246	A	247	GLN	0	0.007	0.019	22.586	-0.157	-0.157	0.000	0.000	0.000	0.000
247	A	248	VAL	0	0.051	0.030	18.518	-0.472	-0.472	0.000	0.000	0.000	0.000
248	A	249	THR	0	0.014	-0.010	20.274	-0.480	-0.480	0.000	0.000	0.000	0.000
249	A	250	ASN	0	-0.041	-0.029	22.659	0.249	0.249	0.000	0.000	0.000	0.000
250	A	251	LEU	0	0.003	0.026	16.326	0.129	0.129	0.000	0.000	0.000	0.000
251	A	252	LEU	0	0.031	0.019	16.761	-0.475	-0.475	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.802	0.884	19.020	11.886	11.886	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.081	-0.059	20.897	0.182	0.182	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.758	0.860	13.631	22.580	22.580	0.000	0.000	0.000	0.000
255	A	256	ALA	0	0.003	0.015	17.097	-0.712	-0.712	0.000	0.000	0.000	0.000
256	A	257	THR	0	-0.023	-0.009	17.416	0.136	0.136	0.000	0.000	0.000	0.000
257	A	258	ALA	0	-0.010	0.004	19.775	0.403	0.403	0.000	0.000	0.000	0.000
258	A	259	ASP	-1	-0.946	-0.979	23.574	-11.892	-11.892	0.000	0.000	0.000	0.000
259	A	260	LYS	1	0.868	0.937	21.169	14.372	14.372	0.000	0.000	0.000	0.000
260	A	261	VAL	0	-0.013	0.005	24.287	0.250	0.250	0.000	0.000	0.000	0.000
261	A	262	THR	0	0.012	0.000	26.499	0.632	0.632	0.000	0.000	0.000	0.000
262	A	263	ASP	-1	-0.792	-0.900	29.843	-9.337	-9.337	0.000	0.000	0.000	0.000
263	A	264	ALA	0	0.060	0.034	29.172	0.082	0.082	0.000	0.000	0.000	0.000
264	A	265	LYS	1	0.841	0.934	30.848	8.972	8.972	0.000	0.000	0.000	0.000
265	A	266	THR	0	0.033	0.003	33.652	-0.224	-0.224	0.000	0.000	0.000	0.000
266	A	267	GLY	0	-0.005	-0.004	35.138	0.079	0.079	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.014	0.005	30.109	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	269	PRO	0	-0.037	0.005	26.901	0.093	0.093	0.000	0.000	0.000	0.000
269	A	270	ASN	0	-0.008	-0.010	26.283	-0.743	-0.743	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.939	0.976	22.484	12.351	12.351	0.000	0.000	0.000	0.000
271	A	272	LEU	0	0.001	0.010	18.876	0.214	0.214	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.002	-0.005	15.563	-0.345	-0.345	0.000	0.000	0.000	0.000
273	A	274	PHE	0	-0.016	-0.010	12.169	-0.176	-0.176	0.000	0.000	0.000	0.000
274	A	275	SER	0	0.026	0.000	9.075	1.336	1.336	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.072	-0.018	6.669	-1.391	-1.391	0.000	0.000	0.000	0.000
276	A	277	ALA	-1	-0.833	-0.907	9.838	-20.277	-20.277	0.000	0.000	0.000	0.000

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