FMO DATABASE

FMODB ID: 4K39N

Calculation Name: 3A1J-B-Xray549

Preferred Name:

Target Type:

Ligand Name: sucrose

Ligand 3-letter code: SUC

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A1J

Chain ID: B

ChEMBL ID:

UniProt ID: O60921

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	281
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3872880.61878
FMO2-HF: Nuclear repulsion	3759644.029154
FMO2-HF: Total energy	-113236.589626
FMO2-MP2: Total energy	-113560.64481

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(B:0:HIS)

Summations of interaction energy for fragment #1(B:0: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.
-31.438	-30.066	12.021	-5.935	-7.458	0.018

Interaction energy analysis for fragmet #1(B:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.930

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	B	2	LYS	1	0.752	0.863	2.013	41.257	39.094	10.323	-3.660	-4.499	0.044
71	B	70	GLU	-1	-0.832	-0.891	2.584	-62.296	-59.116	1.700	-2.045	-2.836	-0.024
73	B	72	VAL	0	-0.094	-0.041	3.850	-13.200	-13.090	-0.001	-0.128	0.019	-0.001
74	B	73	SER	0	0.010	-0.003	3.966	-9.174	-8.929	-0.001	-0.102	-0.142	-0.001
4	B	3	PHE	0	0.081	0.033	6.524	0.559	0.559	0.000	0.000	0.000	0.000
5	B	4	ARG	1	0.908	0.950	10.288	22.378	22.378	0.000	0.000	0.000	0.000
6	B	5	ALA	0	0.030	0.033	12.878	-0.158	-0.158	0.000	0.000	0.000	0.000
7	B	6	LYS	1	0.878	0.950	16.468	13.395	13.395	0.000	0.000	0.000	0.000
8	B	7	ILE	0	0.045	0.039	19.968	0.008	0.008	0.000	0.000	0.000	0.000
9	B	8	VAL	0	-0.008	-0.018	23.566	0.113	0.113	0.000	0.000	0.000	0.000
10	B	9	ASP	-1	-0.760	-0.854	26.405	-9.775	-9.775	0.000	0.000	0.000	0.000
11	B	10	GLY	0	0.043	0.012	28.872	-0.185	-0.185	0.000	0.000	0.000	0.000
12	B	11	ALA	0	0.021	0.021	31.446	0.051	0.051	0.000	0.000	0.000	0.000
13	B	12	CYS	0	0.012	0.005	26.783	-0.057	-0.057	0.000	0.000	0.000	0.000
14	B	13	LEU	0	-0.045	-0.010	26.527	-0.286	-0.286	0.000	0.000	0.000	0.000
15	B	14	ASN	0	-0.050	-0.045	28.011	0.078	0.078	0.000	0.000	0.000	0.000
16	B	15	HIS	0	0.013	0.005	29.373	0.126	0.126	0.000	0.000	0.000	0.000
17	B	16	PHE	0	0.060	0.022	21.089	-0.154	-0.154	0.000	0.000	0.000	0.000
18	B	17	THR	0	-0.043	-0.039	26.768	-0.158	-0.158	0.000	0.000	0.000	0.000
19	B	18	ARG	1	0.759	0.854	28.712	9.599	9.599	0.000	0.000	0.000	0.000
20	B	19	ILE	0	0.040	0.030	25.964	0.152	0.152	0.000	0.000	0.000	0.000
21	B	20	SER	0	-0.008	-0.006	25.630	-0.009	-0.009	0.000	0.000	0.000	0.000
22	B	21	ASN	0	-0.031	-0.038	26.985	-0.097	-0.097	0.000	0.000	0.000	0.000
23	B	22	MET	0	-0.007	0.027	29.311	0.383	0.383	0.000	0.000	0.000	0.000
24	B	23	ILE	0	0.027	-0.003	24.511	0.188	0.188	0.000	0.000	0.000	0.000
25	B	24	ALA	0	-0.013	-0.010	28.177	0.005	0.005	0.000	0.000	0.000	0.000
26	B	25	LYS	1	0.846	0.941	29.215	9.152	9.152	0.000	0.000	0.000	0.000
27	B	26	LEU	0	-0.004	0.011	29.638	0.198	0.198	0.000	0.000	0.000	0.000
28	B	27	ALA	0	0.033	0.027	27.094	0.056	0.056	0.000	0.000	0.000	0.000
29	B	28	LYS	1	0.959	0.993	28.056	10.026	10.026	0.000	0.000	0.000	0.000
30	B	29	THR	0	-0.028	-0.025	22.757	-0.023	-0.023	0.000	0.000	0.000	0.000
31	B	30	CYS	0	-0.017	0.009	22.715	0.197	0.197	0.000	0.000	0.000	0.000
32	B	31	THR	0	0.008	-0.005	16.712	-0.814	-0.814	0.000	0.000	0.000	0.000
33	B	32	LEU	0	-0.003	0.010	16.113	0.507	0.507	0.000	0.000	0.000	0.000
34	B	33	ARG	1	0.855	0.905	14.871	17.263	17.263	0.000	0.000	0.000	0.000
35	B	34	ILE	0	-0.009	-0.004	11.979	0.703	0.703	0.000	0.000	0.000	0.000
36	B	35	SER	0	0.026	-0.006	12.842	-0.995	-0.995	0.000	0.000	0.000	0.000
37	B	36	PRO	0	-0.039	-0.013	12.954	0.058	0.058	0.000	0.000	0.000	0.000
38	B	37	ASP	-1	-0.820	-0.912	14.457	-16.967	-16.967	0.000	0.000	0.000	0.000
39	B	38	LYS	1	0.809	0.891	17.332	14.768	14.768	0.000	0.000	0.000	0.000
40	B	39	LEU	0	-0.056	-0.034	16.621	-1.367	-1.367	0.000	0.000	0.000	0.000
41	B	40	ASN	0	0.017	0.003	18.344	0.023	0.023	0.000	0.000	0.000	0.000
42	B	41	PHE	0	-0.047	-0.026	19.393	-0.762	-0.762	0.000	0.000	0.000	0.000
43	B	42	ILE	0	0.013	0.014	18.648	0.403	0.403	0.000	0.000	0.000	0.000
44	B	43	LEU	0	-0.043	-0.026	22.510	-0.298	-0.298	0.000	0.000	0.000	0.000
45	B	44	CYS	0	0.074	0.041	23.590	0.413	0.413	0.000	0.000	0.000	0.000
46	B	45	ASP	-1	-0.850	-0.914	25.706	-10.557	-10.557	0.000	0.000	0.000	0.000
47	B	46	LYS	1	0.938	0.957	26.706	10.894	10.894	0.000	0.000	0.000	0.000
48	B	47	LEU	0	-0.089	-0.037	29.453	0.100	0.100	0.000	0.000	0.000	0.000
49	B	48	ALA	0	0.000	-0.013	32.652	0.288	0.288	0.000	0.000	0.000	0.000
50	B	49	ASN	0	-0.021	-0.027	33.511	-0.380	-0.380	0.000	0.000	0.000	0.000
51	B	50	GLY	0	0.075	0.050	36.054	0.032	0.032	0.000	0.000	0.000	0.000
52	B	51	GLY	0	-0.018	0.008	32.135	-0.020	-0.020	0.000	0.000	0.000	0.000
53	B	52	VAL	0	-0.034	-0.033	30.667	0.328	0.328	0.000	0.000	0.000	0.000
54	B	53	SER	0	-0.001	0.015	27.650	-0.456	-0.456	0.000	0.000	0.000	0.000
55	B	54	MET	0	-0.056	-0.017	26.101	0.262	0.262	0.000	0.000	0.000	0.000
56	B	55	TRP	0	0.072	0.034	20.094	-0.734	-0.734	0.000	0.000	0.000	0.000
57	B	56	CYS	0	-0.023	-0.012	24.491	0.511	0.511	0.000	0.000	0.000	0.000
58	B	57	GLU	-1	-0.796	-0.876	22.243	-14.509	-14.509	0.000	0.000	0.000	0.000
59	B	58	LEU	0	-0.014	-0.004	22.385	0.585	0.585	0.000	0.000	0.000	0.000
60	B	59	GLU	-1	-0.760	-0.864	21.911	-14.397	-14.397	0.000	0.000	0.000	0.000
61	B	60	GLN	0	-0.085	-0.064	17.095	0.905	0.905	0.000	0.000	0.000	0.000
62	B	61	GLU	-1	-0.862	-0.942	20.968	-11.997	-11.997	0.000	0.000	0.000	0.000
63	B	62	ASN	0	-0.045	-0.013	22.869	0.333	0.333	0.000	0.000	0.000	0.000
64	B	63	PHE	0	-0.024	-0.022	23.167	0.331	0.331	0.000	0.000	0.000	0.000
65	B	64	PHE	0	-0.050	-0.037	19.682	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	65	ASN	0	0.009	-0.003	21.440	0.332	0.332	0.000	0.000	0.000	0.000
67	B	66	GLU	-1	-0.947	-0.984	16.830	-15.511	-15.511	0.000	0.000	0.000	0.000
68	B	67	PHE	0	0.038	0.018	14.486	-0.072	-0.072	0.000	0.000	0.000	0.000
69	B	68	GLN	0	-0.045	-0.019	10.117	-1.547	-1.547	0.000	0.000	0.000	0.000
70	B	69	MET	0	-0.038	-0.020	9.085	-0.486	-0.486	0.000	0.000	0.000	0.000
72	B	71	GLY	0	0.097	0.028	5.922	-1.734	-1.734	0.000	0.000	0.000	0.000
75	B	74	ALA	0	0.010	0.005	6.049	3.345	3.345	0.000	0.000	0.000	0.000
76	B	75	GLU	-1	-0.905	-0.945	8.656	-24.550	-24.550	0.000	0.000	0.000	0.000
77	B	76	ASN	0	0.009	0.013	9.707	2.228	2.228	0.000	0.000	0.000	0.000
78	B	77	ASN	0	0.035	0.025	8.246	-6.218	-6.218	0.000	0.000	0.000	0.000
79	B	78	GLU	-1	-0.755	-0.860	9.097	-19.915	-19.915	0.000	0.000	0.000	0.000
80	B	79	ILE	0	-0.056	-0.036	7.598	-3.909	-3.909	0.000	0.000	0.000	0.000
81	B	80	TYR	0	0.022	0.014	10.101	2.523	2.523	0.000	0.000	0.000	0.000
82	B	81	LEU	0	-0.043	-0.027	12.057	-1.245	-1.245	0.000	0.000	0.000	0.000
83	B	82	GLU	-1	-0.816	-0.886	14.541	-14.052	-14.052	0.000	0.000	0.000	0.000
84	B	83	LEU	0	0.019	-0.004	17.477	-0.422	-0.422	0.000	0.000	0.000	0.000
85	B	84	THR	0	-0.006	-0.001	19.858	0.727	0.727	0.000	0.000	0.000	0.000
86	B	85	SER	0	0.023	-0.004	23.512	-0.314	-0.314	0.000	0.000	0.000	0.000
87	B	86	GLU	-1	-0.750	-0.852	25.014	-10.940	-10.940	0.000	0.000	0.000	0.000
88	B	87	ASN	0	-0.061	-0.035	22.815	-0.264	-0.264	0.000	0.000	0.000	0.000
89	B	88	LEU	0	0.054	0.019	20.978	-0.114	-0.114	0.000	0.000	0.000	0.000
90	B	89	SER	0	0.024	0.024	23.844	0.166	0.166	0.000	0.000	0.000	0.000
91	B	90	ARG	1	0.779	0.861	27.242	11.011	11.011	0.000	0.000	0.000	0.000
92	B	91	ALA	0	-0.008	-0.015	23.570	0.227	0.227	0.000	0.000	0.000	0.000
93	B	92	LEU	0	0.017	0.013	24.104	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	93	LYS	1	0.961	0.992	27.530	9.499	9.499	0.000	0.000	0.000	0.000
95	B	94	THR	0	-0.026	-0.030	29.492	0.258	0.258	0.000	0.000	0.000	0.000
96	B	95	ALA	0	0.034	0.020	28.370	0.117	0.117	0.000	0.000	0.000	0.000
97	B	96	GLN	0	0.002	0.011	30.005	0.187	0.187	0.000	0.000	0.000	0.000
98	B	97	ASN	0	-0.055	-0.030	32.741	0.242	0.242	0.000	0.000	0.000	0.000
99	B	98	ALA	0	0.003	0.002	28.029	0.008	0.008	0.000	0.000	0.000	0.000
100	B	99	ARG	1	0.872	0.935	29.164	10.102	10.102	0.000	0.000	0.000	0.000
101	B	100	ALA	0	-0.005	-0.011	24.376	-0.134	-0.134	0.000	0.000	0.000	0.000
102	B	101	LEU	0	0.014	0.023	21.912	0.135	0.135	0.000	0.000	0.000	0.000
103	B	102	LYS	1	0.933	0.961	18.184	13.830	13.830	0.000	0.000	0.000	0.000
104	B	103	ILE	0	0.051	0.029	16.056	0.314	0.314	0.000	0.000	0.000	0.000
105	B	104	LYS	1	0.918	0.958	10.706	21.014	21.014	0.000	0.000	0.000	0.000
106	B	105	LEU	0	0.017	0.027	7.751	0.716	0.716	0.000	0.000	0.000	0.000
107	B	106	THR	0	-0.101	-0.073	9.817	-1.143	-1.143	0.000	0.000	0.000	0.000
108	B	107	ASN	0	0.039	0.000	8.817	1.273	1.273	0.000	0.000	0.000	0.000
109	B	108	LYS	1	0.817	0.909	11.570	16.073	16.073	0.000	0.000	0.000	0.000
110	B	109	HIS	0	0.048	0.022	14.640	0.208	0.208	0.000	0.000	0.000	0.000
111	B	110	PHE	0	0.037	0.012	14.257	0.268	0.268	0.000	0.000	0.000	0.000
112	B	111	PRO	0	-0.019	0.001	10.707	-0.208	-0.208	0.000	0.000	0.000	0.000
113	B	112	CYS	0	-0.034	-0.014	12.490	1.757	1.757	0.000	0.000	0.000	0.000
114	B	113	LEU	0	0.030	0.014	13.300	-1.610	-1.610	0.000	0.000	0.000	0.000
115	B	114	THR	0	-0.054	-0.042	14.924	0.716	0.716	0.000	0.000	0.000	0.000
116	B	115	VAL	0	0.020	0.017	16.820	-0.467	-0.467	0.000	0.000	0.000	0.000
117	B	116	SER	0	-0.035	-0.036	19.741	0.228	0.228	0.000	0.000	0.000	0.000
118	B	117	VAL	0	0.010	0.006	21.504	-0.146	-0.146	0.000	0.000	0.000	0.000
119	B	118	GLU	-1	-0.861	-0.904	25.012	-10.852	-10.852	0.000	0.000	0.000	0.000
120	B	119	LEU	0	-0.010	-0.013	26.721	0.170	0.170	0.000	0.000	0.000	0.000
121	B	120	LEU	0	0.023	0.000	30.490	-0.008	-0.008	0.000	0.000	0.000	0.000
122	B	121	SER	0	-0.075	-0.049	33.396	0.205	0.205	0.000	0.000	0.000	0.000
123	B	122	MET	0	0.006	0.013	35.111	-0.105	-0.105	0.000	0.000	0.000	0.000
124	B	123	SER	0	-0.003	-0.001	35.697	0.127	0.127	0.000	0.000	0.000	0.000
125	B	124	SER	0	0.018	-0.004	32.714	-0.203	-0.203	0.000	0.000	0.000	0.000
126	B	125	SER	0	-0.017	0.009	30.947	-0.267	-0.267	0.000	0.000	0.000	0.000
127	B	126	SER	0	-0.007	-0.009	28.693	0.272	0.272	0.000	0.000	0.000	0.000
128	B	127	ARG	1	0.952	0.978	29.843	8.370	8.370	0.000	0.000	0.000	0.000
129	B	128	ILE	0	0.015	0.009	23.685	-0.149	-0.149	0.000	0.000	0.000	0.000
130	B	129	VAL	0	0.007	0.011	26.326	0.227	0.227	0.000	0.000	0.000	0.000
131	B	130	THR	0	-0.039	-0.030	20.156	-0.618	-0.618	0.000	0.000	0.000	0.000
132	B	131	HIS	0	0.019	0.030	21.757	0.376	0.376	0.000	0.000	0.000	0.000
133	B	132	ASP	-1	-0.804	-0.860	17.725	-16.274	-16.274	0.000	0.000	0.000	0.000
134	B	133	ILE	0	0.006	0.015	18.649	0.496	0.496	0.000	0.000	0.000	0.000
135	B	134	PRO	0	0.021	0.008	17.340	-1.078	-1.078	0.000	0.000	0.000	0.000
136	B	135	ILE	0	-0.049	-0.011	11.731	0.258	0.258	0.000	0.000	0.000	0.000
137	B	136	LYS	1	0.851	0.916	14.457	15.132	15.132	0.000	0.000	0.000	0.000
138	B	137	VAL	0	0.001	-0.003	8.576	0.215	0.215	0.000	0.000	0.000	0.000
139	B	138	ILE	0	0.023	0.014	11.929	0.478	0.478	0.000	0.000	0.000	0.000
140	B	139	PRO	0	-0.023	-0.005	11.042	-1.667	-1.667	0.000	0.000	0.000	0.000
141	B	140	ARG	1	0.939	0.940	8.848	30.019	30.019	0.000	0.000	0.000	0.000
142	B	141	LYS	1	0.896	0.946	12.518	19.036	19.036	0.000	0.000	0.000	0.000
143	B	142	LEU	0	0.027	0.000	15.621	0.805	0.805	0.000	0.000	0.000	0.000
144	B	143	TRP	0	-0.014	-0.012	9.403	0.078	0.078	0.000	0.000	0.000	0.000
145	B	144	LYS	1	0.926	0.971	16.682	17.090	17.090	0.000	0.000	0.000	0.000
146	B	145	ASP	-1	-0.885	-0.932	20.009	-13.320	-13.320	0.000	0.000	0.000	0.000
147	B	146	LEU	0	-0.083	-0.054	17.281	0.183	0.183	0.000	0.000	0.000	0.000
148	B	147	GLN	0	0.033	0.017	17.978	-0.607	-0.607	0.000	0.000	0.000	0.000
149	B	148	GLU	-1	-0.938	-0.966	21.673	-12.118	-12.118	0.000	0.000	0.000	0.000
150	B	149	PRO	0	-0.044	-0.029	24.731	0.092	0.092	0.000	0.000	0.000	0.000
151	B	150	VAL	0	-0.006	0.003	28.117	0.070	0.070	0.000	0.000	0.000	0.000
152	B	151	VAL	0	0.013	0.000	30.145	0.187	0.187	0.000	0.000	0.000	0.000
153	B	152	PRO	0	-0.049	-0.014	33.289	0.039	0.039	0.000	0.000	0.000	0.000
154	B	153	ASP	-1	-0.874	-0.946	36.434	-8.218	-8.218	0.000	0.000	0.000	0.000
155	B	154	PRO	0	-0.079	-0.029	38.718	0.097	0.097	0.000	0.000	0.000	0.000
156	B	155	ASP	-1	-0.820	-0.903	41.205	-7.061	-7.061	0.000	0.000	0.000	0.000
157	B	156	VAL	0	0.023	0.012	44.250	0.120	0.120	0.000	0.000	0.000	0.000
158	B	157	SER	0	-0.022	-0.011	40.736	-0.178	-0.178	0.000	0.000	0.000	0.000
159	B	158	ILE	0	0.003	0.006	43.042	0.159	0.159	0.000	0.000	0.000	0.000
160	B	159	TYR	0	-0.027	-0.010	42.004	-0.237	-0.237	0.000	0.000	0.000	0.000
161	B	160	LEU	0	-0.030	-0.012	40.125	0.107	0.107	0.000	0.000	0.000	0.000
162	B	161	PRO	0	0.040	0.031	43.986	0.033	0.033	0.000	0.000	0.000	0.000
163	B	162	VAL	0	-0.025	-0.021	44.793	-0.173	-0.173	0.000	0.000	0.000	0.000
164	B	163	LEU	0	0.085	0.034	39.280	0.077	0.077	0.000	0.000	0.000	0.000
165	B	164	LYS	1	0.944	0.965	43.265	7.214	7.214	0.000	0.000	0.000	0.000
166	B	165	THR	0	0.021	0.017	45.087	0.051	0.051	0.000	0.000	0.000	0.000
167	B	166	MET	0	0.054	0.043	43.167	0.060	0.060	0.000	0.000	0.000	0.000
168	B	167	LYS	1	0.855	0.909	41.982	7.362	7.362	0.000	0.000	0.000	0.000
169	B	168	SER	0	-0.030	-0.028	44.726	0.056	0.056	0.000	0.000	0.000	0.000
170	B	169	VAL	0	0.007	0.008	48.222	0.119	0.119	0.000	0.000	0.000	0.000
171	B	170	VAL	0	0.029	0.005	43.693	0.070	0.070	0.000	0.000	0.000	0.000
172	B	171	GLU	-1	-0.888	-0.930	44.606	-7.067	-7.067	0.000	0.000	0.000	0.000
173	B	172	LYS	1	0.918	0.962	47.324	6.277	6.277	0.000	0.000	0.000	0.000
174	B	173	MET	0	0.041	0.036	48.423	0.085	0.085	0.000	0.000	0.000	0.000
175	B	174	LYS	1	0.967	0.995	42.190	7.401	7.401	0.000	0.000	0.000	0.000
176	B	175	ASN	0	-0.120	-0.067	48.036	0.009	0.009	0.000	0.000	0.000	0.000
177	B	176	ILE	0	-0.013	0.011	51.020	0.099	0.099	0.000	0.000	0.000	0.000
178	B	177	SER	0	0.035	0.007	49.824	0.051	0.051	0.000	0.000	0.000	0.000
179	B	178	ASN	0	-0.039	-0.031	44.994	-0.122	-0.122	0.000	0.000	0.000	0.000
180	B	179	HIS	0	-0.003	0.004	45.114	-0.193	-0.193	0.000	0.000	0.000	0.000
181	B	180	LEU	0	-0.016	-0.008	44.871	0.129	0.129	0.000	0.000	0.000	0.000
182	B	181	VAL	0	0.034	0.031	46.244	-0.137	-0.137	0.000	0.000	0.000	0.000
183	B	182	ILE	0	-0.036	-0.020	43.203	0.050	0.050	0.000	0.000	0.000	0.000
184	B	183	GLU	-1	-0.787	-0.894	46.707	-6.117	-6.117	0.000	0.000	0.000	0.000
185	B	184	ALA	0	0.012	-0.004	46.938	0.019	0.019	0.000	0.000	0.000	0.000
186	B	185	ASN	0	0.001	0.003	49.000	-0.086	-0.086	0.000	0.000	0.000	0.000
187	B	186	LEU	0	0.009	-0.011	47.649	-0.167	-0.167	0.000	0.000	0.000	0.000
188	B	187	ASP	-1	-0.920	-0.938	50.775	-5.712	-5.712	0.000	0.000	0.000	0.000
189	B	188	GLY	0	-0.040	-0.007	50.291	0.046	0.046	0.000	0.000	0.000	0.000
190	B	189	GLU	-1	-0.893	-0.956	51.366	-5.748	-5.748	0.000	0.000	0.000	0.000
191	B	190	LEU	0	-0.027	-0.026	45.131	-0.148	-0.148	0.000	0.000	0.000	0.000
192	B	191	ASN	0	-0.011	-0.012	49.738	0.104	0.104	0.000	0.000	0.000	0.000
193	B	192	LEU	0	-0.055	-0.030	45.853	-0.171	-0.171	0.000	0.000	0.000	0.000
194	B	193	LYS	1	0.907	0.963	49.588	6.101	6.101	0.000	0.000	0.000	0.000
195	B	194	ILE	0	-0.033	-0.025	49.718	-0.151	-0.151	0.000	0.000	0.000	0.000
196	B	195	GLU	-1	-0.870	-0.954	52.223	-5.616	-5.616	0.000	0.000	0.000	0.000
197	B	196	THR	0	-0.066	-0.065	53.912	-0.073	-0.073	0.000	0.000	0.000	0.000
198	B	197	GLU	-1	-0.934	-0.971	56.450	-5.182	-5.182	0.000	0.000	0.000	0.000
199	B	198	LEU	0	-0.010	-0.004	59.517	0.089	0.089	0.000	0.000	0.000	0.000
200	B	199	VAL	0	-0.028	-0.011	57.188	0.058	0.058	0.000	0.000	0.000	0.000
201	B	200	CYS	0	0.012	0.058	56.825	-0.112	-0.112	0.000	0.000	0.000	0.000
202	B	201	VAL	0	-0.027	-0.020	54.370	0.072	0.072	0.000	0.000	0.000	0.000
203	B	202	THR	0	0.006	-0.008	53.995	-0.096	-0.096	0.000	0.000	0.000	0.000
204	B	203	THR	0	-0.065	-0.021	51.809	0.135	0.135	0.000	0.000	0.000	0.000
205	B	204	HIS	0	0.018	0.000	52.426	-0.045	-0.045	0.000	0.000	0.000	0.000
206	B	205	PHE	0	-0.077	-0.044	49.525	0.023	0.023	0.000	0.000	0.000	0.000
207	B	206	LYS	1	0.955	0.964	52.450	5.570	5.570	0.000	0.000	0.000	0.000
208	B	207	ASP	-1	-0.857	-0.918	53.068	-5.720	-5.720	0.000	0.000	0.000	0.000
209	B	208	LEU	0	-0.075	-0.027	47.809	-0.059	-0.059	0.000	0.000	0.000	0.000
210	B	209	GLY	0	0.042	0.029	48.435	-0.104	-0.104	0.000	0.000	0.000	0.000
211	B	210	ASN	0	0.000	-0.030	46.209	-0.038	-0.038	0.000	0.000	0.000	0.000
212	B	211	PRO	0	-0.022	0.002	41.917	0.069	0.069	0.000	0.000	0.000	0.000
213	B	212	PRO	0	0.040	0.003	44.357	-0.036	-0.036	0.000	0.000	0.000	0.000
214	B	213	LEU	0	-0.011	0.011	40.601	0.048	0.048	0.000	0.000	0.000	0.000
215	B	214	ALA	0	0.023	0.008	40.937	-0.016	-0.016	0.000	0.000	0.000	0.000
216	B	215	SER	0	-0.022	-0.024	42.626	0.075	0.075	0.000	0.000	0.000	0.000
217	B	216	GLU	-1	-0.823	-0.881	45.411	-6.371	-6.371	0.000	0.000	0.000	0.000
218	B	217	SER	0	-0.044	-0.015	40.543	0.055	0.055	0.000	0.000	0.000	0.000
219	B	218	THR	0	-0.053	-0.030	43.624	0.033	0.033	0.000	0.000	0.000	0.000
220	B	219	HIS	0	-0.043	-0.014	46.002	-0.007	-0.007	0.000	0.000	0.000	0.000
221	B	220	GLU	-1	-0.893	-0.936	49.237	-5.959	-5.959	0.000	0.000	0.000	0.000
222	B	221	ASP	-1	-0.773	-0.889	50.202	-6.232	-6.232	0.000	0.000	0.000	0.000
223	B	222	ARG	1	0.763	0.855	49.701	6.509	6.509	0.000	0.000	0.000	0.000
224	B	223	ASN	0	-0.082	-0.036	53.718	0.192	0.192	0.000	0.000	0.000	0.000
225	B	224	VAL	0	-0.093	-0.052	55.518	0.134	0.134	0.000	0.000	0.000	0.000
226	B	225	GLU	-1	-0.757	-0.875	53.560	-6.130	-6.130	0.000	0.000	0.000	0.000
227	B	226	HIS	1	0.754	0.868	51.061	6.197	6.197	0.000	0.000	0.000	0.000
228	B	227	MET	0	-0.036	-0.015	50.949	-0.069	-0.069	0.000	0.000	0.000	0.000
229	B	228	ALA	0	-0.007	0.019	46.598	0.026	0.026	0.000	0.000	0.000	0.000
230	B	229	GLU	-1	-0.856	-0.951	47.509	-6.312	-6.312	0.000	0.000	0.000	0.000
231	B	230	VAL	0	-0.027	-0.017	41.773	-0.100	-0.100	0.000	0.000	0.000	0.000
232	B	231	HIS	0	0.013	0.018	45.122	-0.028	-0.028	0.000	0.000	0.000	0.000
233	B	232	ILE	0	0.012	-0.008	40.932	-0.209	-0.209	0.000	0.000	0.000	0.000
234	B	233	ASP	-1	-0.758	-0.847	39.911	-7.567	-7.567	0.000	0.000	0.000	0.000
235	B	234	ILE	0	0.022	0.013	41.044	-0.183	-0.183	0.000	0.000	0.000	0.000
236	B	235	ARG	1	0.761	0.841	40.011	7.530	7.530	0.000	0.000	0.000	0.000
237	B	236	LYS	1	0.892	0.932	35.407	8.657	8.657	0.000	0.000	0.000	0.000
238	B	237	LEU	0	0.058	0.042	37.202	-0.198	-0.198	0.000	0.000	0.000	0.000
239	B	238	LEU	0	-0.026	-0.021	39.739	-0.051	-0.051	0.000	0.000	0.000	0.000
240	B	239	GLN	0	-0.068	-0.039	33.379	0.068	0.068	0.000	0.000	0.000	0.000
241	B	240	PHE	0	0.033	0.013	34.164	-0.168	-0.168	0.000	0.000	0.000	0.000
242	B	241	LEU	0	0.018	-0.001	36.183	-0.101	-0.101	0.000	0.000	0.000	0.000
243	B	242	ALA	0	-0.068	-0.033	38.008	0.058	0.058	0.000	0.000	0.000	0.000
244	B	243	GLY	0	-0.020	-0.010	34.313	-0.085	-0.085	0.000	0.000	0.000	0.000
245	B	244	GLN	0	-0.017	-0.005	33.476	-0.174	-0.174	0.000	0.000	0.000	0.000
246	B	245	GLN	0	-0.077	-0.028	36.278	0.158	0.158	0.000	0.000	0.000	0.000
247	B	246	VAL	0	-0.036	-0.034	37.260	0.265	0.265	0.000	0.000	0.000	0.000
248	B	247	ASN	0	0.027	0.009	38.970	-0.134	-0.134	0.000	0.000	0.000	0.000
249	B	248	PRO	0	0.003	0.009	36.668	0.016	0.016	0.000	0.000	0.000	0.000
250	B	249	THR	0	-0.015	-0.031	37.330	0.190	0.190	0.000	0.000	0.000	0.000
251	B	250	LYS	1	0.858	0.939	34.912	9.153	9.153	0.000	0.000	0.000	0.000
252	B	251	ALA	0	-0.008	-0.024	37.222	-0.254	-0.254	0.000	0.000	0.000	0.000
253	B	252	LEU	0	0.002	0.010	38.075	0.220	0.220	0.000	0.000	0.000	0.000
254	B	253	CYS	0	-0.069	-0.026	38.527	-0.237	-0.237	0.000	0.000	0.000	0.000
255	B	254	ASN	0	0.044	0.025	36.539	0.361	0.361	0.000	0.000	0.000	0.000
256	B	255	ILE	0	0.012	-0.001	39.516	-0.196	-0.196	0.000	0.000	0.000	0.000
257	B	256	VAL	0	0.046	0.025	38.595	0.047	0.047	0.000	0.000	0.000	0.000
258	B	257	ASN	0	0.075	0.025	41.853	0.003	0.003	0.000	0.000	0.000	0.000
259	B	258	ASN	0	-0.074	-0.046	44.798	-0.011	-0.011	0.000	0.000	0.000	0.000
260	B	259	LYS	1	0.844	0.915	39.809	7.269	7.269	0.000	0.000	0.000	0.000
261	B	260	MET	0	0.016	0.006	34.444	-0.303	-0.303	0.000	0.000	0.000	0.000
262	B	261	VAL	0	0.018	0.030	38.702	0.191	0.191	0.000	0.000	0.000	0.000
263	B	262	HIS	0	-0.031	-0.010	32.625	-0.024	-0.024	0.000	0.000	0.000	0.000
264	B	263	PHE	0	-0.007	-0.019	35.226	0.254	0.254	0.000	0.000	0.000	0.000
265	B	264	ASP	-1	-0.781	-0.864	33.684	-9.595	-9.595	0.000	0.000	0.000	0.000
266	B	265	LEU	0	-0.019	-0.016	33.435	0.323	0.323	0.000	0.000	0.000	0.000
267	B	266	LEU	0	-0.007	0.000	31.137	-0.350	-0.350	0.000	0.000	0.000	0.000
268	B	267	HIS	0	-0.012	-0.011	32.657	0.494	0.494	0.000	0.000	0.000	0.000
269	B	268	GLU	-1	-0.795	-0.863	32.334	-9.490	-9.490	0.000	0.000	0.000	0.000
270	B	269	ASP	-1	-0.839	-0.918	28.795	-11.050	-11.050	0.000	0.000	0.000	0.000
271	B	270	VAL	0	-0.034	-0.008	26.908	-0.361	-0.361	0.000	0.000	0.000	0.000
272	B	271	SER	0	-0.014	0.000	27.207	0.456	0.456	0.000	0.000	0.000	0.000
273	B	272	LEU	0	-0.052	-0.046	27.938	-0.424	-0.424	0.000	0.000	0.000	0.000
274	B	273	GLN	0	0.036	0.019	28.734	0.565	0.565	0.000	0.000	0.000	0.000
275	B	274	TYR	0	-0.016	-0.020	29.604	-0.410	-0.410	0.000	0.000	0.000	0.000
276	B	275	PHE	0	0.044	0.005	29.100	0.271	0.271	0.000	0.000	0.000	0.000
277	B	276	ILE	0	-0.027	-0.017	33.436	-0.177	-0.177	0.000	0.000	0.000	0.000
278	B	277	PRO	0	0.010	0.018	34.585	0.183	0.183	0.000	0.000	0.000	0.000
279	B	278	ALA	0	0.000	-0.006	37.349	0.111	0.111	0.000	0.000	0.000	0.000
280	B	279	LEU	0	-0.080	-0.037	40.122	-0.173	-0.173	0.000	0.000	0.000	0.000
281	B	280	SER	-1	-0.891	-0.919	41.706	-7.476	-7.476	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:0:HIS)