FMO DATABASE

FMODB ID: LGG39

Calculation Name: 4CD4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: beta-d-mannopyranose | 5-hydroxymethyl-3,4-dihydroxypiperidine

Ligand 3-letter code: BMA | IFM

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4CD4

Chain ID: A

ChEMBL ID:

UniProt ID: B3PGI1

Base Structure: X-ray

Registration Date: 2025-10-04

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	367
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6541861.642941
FMO2-HF: Nuclear repulsion	6398384.164434
FMO2-HF: Total energy	-143477.478507
FMO2-MP2: Total energy	-143906.226423

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:53:LEU)

Summations of interaction energy for fragment #1(A:53:LEU)

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.
-136.092	-131.041	0.729	-3.091	-2.692	-0.034

Interaction energy analysis for fragmet #1(A:53:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.783 / q_NPA : 0.887

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	55	ALA	0	-0.050	-0.029	2.451	-22.807	-18.059	0.733	-3.014	-2.468	-0.034
4	A	56	LEU	0	0.028	0.026	5.195	3.550	3.612	-0.001	-0.006	-0.055	0.000
18	A	70	ARG	1	0.799	0.893	4.262	29.968	30.047	-0.001	-0.010	-0.068	0.000
21	A	73	ALA	0	-0.034	-0.024	3.995	0.078	0.176	-0.001	-0.028	-0.070	0.000
279	A	331	GLY	0	-0.036	-0.005	4.031	-1.597	-1.503	0.000	-0.024	-0.071	0.000
280	A	332	LYS	1	0.786	0.890	4.683	24.331	24.301	-0.001	-0.009	0.040	0.000
5	A	57	ILE	0	-0.056	-0.019	8.756	0.398	0.398	0.000	0.000	0.000	0.000
6	A	58	ASP	-1	-0.792	-0.879	12.019	-17.845	-17.845	0.000	0.000	0.000	0.000
7	A	59	THR	0	0.000	-0.007	10.877	-0.964	-0.964	0.000	0.000	0.000	0.000
8	A	60	GLN	0	-0.044	-0.024	11.965	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	61	ALA	0	0.025	0.031	11.685	0.915	0.915	0.000	0.000	0.000	0.000
10	A	62	THR	0	0.017	-0.007	13.377	-1.017	-1.017	0.000	0.000	0.000	0.000
11	A	63	ALA	0	-0.022	-0.012	12.819	-1.775	-1.775	0.000	0.000	0.000	0.000
12	A	64	GLU	-1	-0.742	-0.844	12.183	-19.768	-19.768	0.000	0.000	0.000	0.000
13	A	65	THR	0	0.031	-0.003	12.234	-0.791	-0.791	0.000	0.000	0.000	0.000
14	A	66	ARG	1	0.832	0.901	8.386	23.241	23.241	0.000	0.000	0.000	0.000
15	A	67	ALA	0	-0.065	-0.018	7.757	-4.898	-4.898	0.000	0.000	0.000	0.000
16	A	68	LEU	0	0.079	0.050	9.191	-2.400	-2.400	0.000	0.000	0.000	0.000
17	A	69	TYR	0	-0.009	-0.032	5.549	-3.236	-3.236	0.000	0.000	0.000	0.000
19	A	71	ASN	0	-0.064	-0.055	5.680	-5.405	-5.405	0.000	0.000	0.000	0.000
20	A	72	LEU	0	0.068	0.033	8.573	0.775	0.775	0.000	0.000	0.000	0.000
22	A	74	LYS	1	0.832	0.926	5.599	41.975	41.975	0.000	0.000	0.000	0.000
23	A	75	LEU	0	0.029	0.008	7.580	1.958	1.958	0.000	0.000	0.000	0.000
24	A	76	ARG	1	0.912	0.964	5.490	40.084	40.084	0.000	0.000	0.000	0.000
25	A	77	TYR	0	-0.063	-0.005	6.370	-2.201	-2.201	0.000	0.000	0.000	0.000
26	A	78	LYS	1	0.753	0.868	12.240	18.157	18.157	0.000	0.000	0.000	0.000
27	A	79	HIS	0	-0.016	-0.003	14.246	0.770	0.770	0.000	0.000	0.000	0.000
28	A	80	LEU	0	0.007	0.019	14.621	-1.290	-1.290	0.000	0.000	0.000	0.000
29	A	81	LEU	0	-0.013	-0.006	14.507	0.744	0.744	0.000	0.000	0.000	0.000
30	A	82	PHE	0	0.057	0.022	17.859	0.004	0.004	0.000	0.000	0.000	0.000
31	A	83	GLY	0	0.013	0.000	21.407	-0.130	-0.130	0.000	0.000	0.000	0.000
32	A	84	HIS	0	-0.025	0.003	22.593	0.275	0.275	0.000	0.000	0.000	0.000
33	A	85	GLU	-1	-0.806	-0.921	25.940	-12.390	-12.390	0.000	0.000	0.000	0.000
34	A	86	ASP	-1	-0.828	-0.911	27.487	-9.821	-9.821	0.000	0.000	0.000	0.000
35	A	87	SER	0	-0.050	-0.032	27.911	0.340	0.340	0.000	0.000	0.000	0.000
36	A	88	LEU	0	-0.041	-0.025	28.301	0.141	0.141	0.000	0.000	0.000	0.000
37	A	89	ALA	0	-0.030	-0.012	31.580	0.236	0.236	0.000	0.000	0.000	0.000
38	A	90	TYR	0	-0.085	-0.081	33.830	0.396	0.396	0.000	0.000	0.000	0.000
39	A	91	GLY	0	0.025	0.026	34.712	-0.330	-0.330	0.000	0.000	0.000	0.000
40	A	92	VAL	0	-0.022	-0.011	36.762	0.221	0.221	0.000	0.000	0.000	0.000
41	A	93	HIS	0	-0.016	-0.013	39.218	0.307	0.307	0.000	0.000	0.000	0.000
42	A	94	TRP	0	-0.074	-0.034	34.993	0.324	0.324	0.000	0.000	0.000	0.000
43	A	95	GLU	-1	-0.749	-0.855	39.050	-8.333	-8.333	0.000	0.000	0.000	0.000
44	A	96	GLY	0	-0.062	-0.019	39.307	0.215	0.215	0.000	0.000	0.000	0.000
45	A	97	ASP	-1	-0.895	-0.952	38.201	-8.293	-8.293	0.000	0.000	0.000	0.000
46	A	98	MET	0	-0.025	-0.019	35.349	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	99	ASP	-1	-0.837	-0.897	32.033	-10.289	-10.289	0.000	0.000	0.000	0.000
48	A	100	ARG	1	0.845	0.931	34.421	8.285	8.285	0.000	0.000	0.000	0.000
49	A	101	SER	0	0.061	0.010	30.610	-0.191	-0.191	0.000	0.000	0.000	0.000
50	A	102	ASP	-1	-0.765	-0.857	33.082	-8.721	-8.721	0.000	0.000	0.000	0.000
51	A	103	VAL	0	0.014	0.006	27.607	0.080	0.080	0.000	0.000	0.000	0.000
52	A	104	ARG	1	0.799	0.898	30.870	9.946	9.946	0.000	0.000	0.000	0.000
53	A	105	ASP	-1	-0.849	-0.912	32.169	-8.467	-8.467	0.000	0.000	0.000	0.000
54	A	106	VAL	0	-0.070	-0.020	33.378	0.246	0.246	0.000	0.000	0.000	0.000
55	A	107	THR	0	-0.040	-0.042	29.410	0.024	0.024	0.000	0.000	0.000	0.000
56	A	108	GLY	0	-0.031	0.000	31.937	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	109	ALA	0	-0.018	0.002	26.936	-0.044	-0.044	0.000	0.000	0.000	0.000
58	A	110	ASN	0	-0.001	-0.013	26.536	0.553	0.553	0.000	0.000	0.000	0.000
59	A	111	PRO	0	0.004	0.003	23.819	-0.310	-0.310	0.000	0.000	0.000	0.000
60	A	112	ALA	0	0.027	0.027	18.981	-0.088	-0.088	0.000	0.000	0.000	0.000
61	A	113	VAL	0	-0.074	-0.045	17.876	-0.761	-0.761	0.000	0.000	0.000	0.000
62	A	114	TYR	0	-0.017	-0.040	20.573	0.904	0.904	0.000	0.000	0.000	0.000
63	A	115	GLY	0	0.046	0.016	22.677	-0.592	-0.592	0.000	0.000	0.000	0.000
64	A	116	TRP	0	0.010	-0.008	24.373	0.775	0.775	0.000	0.000	0.000	0.000
65	A	117	GLU	-1	-0.640	-0.766	26.014	-11.532	-11.532	0.000	0.000	0.000	0.000
66	A	118	LEU	0	0.024	-0.002	25.982	0.404	0.404	0.000	0.000	0.000	0.000
67	A	119	GLY	0	-0.008	0.000	29.798	0.298	0.298	0.000	0.000	0.000	0.000
68	A	120	GLY	0	0.018	-0.015	32.554	0.255	0.255	0.000	0.000	0.000	0.000
69	A	121	LEU	0	-0.013	-0.002	29.863	0.227	0.227	0.000	0.000	0.000	0.000
70	A	122	GLU	-1	-0.762	-0.877	32.475	-9.537	-9.537	0.000	0.000	0.000	0.000
71	A	123	LEU	0	-0.094	-0.042	34.169	0.198	0.198	0.000	0.000	0.000	0.000
72	A	124	GLY	0	-0.021	-0.004	36.646	0.249	0.249	0.000	0.000	0.000	0.000
73	A	125	HIS	0	-0.021	0.008	37.605	0.231	0.231	0.000	0.000	0.000	0.000
74	A	126	THR	0	0.004	-0.014	37.067	-0.213	-0.213	0.000	0.000	0.000	0.000
75	A	127	ALA	0	-0.019	-0.018	36.282	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	128	ASN	0	0.016	0.018	31.761	0.383	0.383	0.000	0.000	0.000	0.000
77	A	129	LEU	0	-0.033	-0.027	33.285	0.269	0.269	0.000	0.000	0.000	0.000
78	A	130	ASP	-1	-0.854	-0.898	34.128	-9.034	-9.034	0.000	0.000	0.000	0.000
79	A	131	ALA	0	-0.028	-0.021	36.822	0.090	0.090	0.000	0.000	0.000	0.000
80	A	132	VAL	0	0.009	0.015	32.329	0.140	0.140	0.000	0.000	0.000	0.000
81	A	133	ASN	0	0.008	-0.007	34.989	-0.218	-0.218	0.000	0.000	0.000	0.000
82	A	134	PHE	0	0.030	0.007	31.539	-0.239	-0.239	0.000	0.000	0.000	0.000
83	A	135	GLU	-1	-0.932	-0.953	32.398	-8.699	-8.699	0.000	0.000	0.000	0.000
84	A	136	LYS	1	0.913	0.953	33.345	8.071	8.071	0.000	0.000	0.000	0.000
85	A	137	MET	0	0.000	0.026	28.775	-0.353	-0.353	0.000	0.000	0.000	0.000
86	A	138	GLN	0	-0.031	-0.019	28.636	-0.136	-0.136	0.000	0.000	0.000	0.000
87	A	139	HIS	0	-0.055	-0.019	28.851	-0.216	-0.216	0.000	0.000	0.000	0.000
88	A	140	TRP	0	-0.006	-0.016	29.433	-0.210	-0.210	0.000	0.000	0.000	0.000
89	A	141	ILE	0	0.010	0.017	23.566	-0.369	-0.369	0.000	0.000	0.000	0.000
90	A	142	LYS	1	0.864	0.928	24.656	10.305	10.305	0.000	0.000	0.000	0.000
91	A	143	ALA	0	-0.002	0.010	25.859	-0.255	-0.255	0.000	0.000	0.000	0.000
92	A	144	GLY	0	0.050	0.027	24.874	-0.132	-0.132	0.000	0.000	0.000	0.000
93	A	145	TYR	0	-0.015	-0.010	18.110	-0.769	-0.769	0.000	0.000	0.000	0.000
94	A	146	SER	0	-0.089	-0.056	21.864	-0.271	-0.271	0.000	0.000	0.000	0.000
95	A	147	ARG	1	0.781	0.869	24.425	11.397	11.397	0.000	0.000	0.000	0.000
96	A	148	GLY	0	-0.020	-0.004	19.970	-0.182	-0.182	0.000	0.000	0.000	0.000
97	A	149	GLY	0	0.042	0.027	18.862	-0.911	-0.911	0.000	0.000	0.000	0.000
98	A	150	VAL	0	-0.022	-0.008	15.707	-0.462	-0.462	0.000	0.000	0.000	0.000
99	A	151	ILE	0	-0.006	0.010	18.272	0.958	0.958	0.000	0.000	0.000	0.000
100	A	152	THR	0	-0.078	-0.044	18.422	-1.018	-1.018	0.000	0.000	0.000	0.000
101	A	153	ILE	0	0.020	0.000	20.280	0.715	0.715	0.000	0.000	0.000	0.000
102	A	154	SER	0	-0.005	0.006	22.380	-0.573	-0.573	0.000	0.000	0.000	0.000
103	A	155	TRP	0	-0.049	-0.051	24.852	0.120	0.120	0.000	0.000	0.000	0.000
104	A	156	HIS	1	0.812	0.892	27.765	10.774	10.774	0.000	0.000	0.000	0.000
105	A	157	VAL	0	-0.013	0.002	29.682	0.336	0.336	0.000	0.000	0.000	0.000
106	A	158	PHE	0	0.016	0.001	32.387	0.189	0.189	0.000	0.000	0.000	0.000
107	A	159	ASN	0	-0.057	-0.037	35.978	-0.105	-0.105	0.000	0.000	0.000	0.000
108	A	160	PRO	0	0.002	-0.004	36.040	0.222	0.222	0.000	0.000	0.000	0.000
109	A	161	VAL	0	-0.078	-0.041	38.795	0.200	0.200	0.000	0.000	0.000	0.000
110	A	162	SER	0	-0.036	-0.050	41.657	0.147	0.147	0.000	0.000	0.000	0.000
111	A	163	GLY	0	-0.001	0.010	41.525	0.186	0.186	0.000	0.000	0.000	0.000
112	A	164	GLY	0	-0.002	0.007	41.580	0.024	0.024	0.000	0.000	0.000	0.000
113	A	165	ASN	0	0.044	0.013	37.741	-0.226	-0.226	0.000	0.000	0.000	0.000
114	A	166	SER	0	0.011	-0.025	33.541	0.013	0.013	0.000	0.000	0.000	0.000
115	A	167	TRP	0	0.013	0.004	34.186	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	168	ASP	-1	-0.836	-0.845	37.755	-7.519	-7.519	0.000	0.000	0.000	0.000
117	A	169	LYS	1	0.895	0.939	37.816	8.176	8.176	0.000	0.000	0.000	0.000
118	A	170	THR	0	-0.037	-0.025	38.987	0.048	0.048	0.000	0.000	0.000	0.000
119	A	171	PRO	0	0.006	0.000	37.636	-0.184	-0.184	0.000	0.000	0.000	0.000
120	A	172	ALA	0	0.051	0.028	36.168	0.142	0.142	0.000	0.000	0.000	0.000
121	A	173	VAL	0	-0.007	0.003	30.358	-0.072	-0.072	0.000	0.000	0.000	0.000
122	A	174	HIS	0	-0.043	-0.041	33.525	0.061	0.061	0.000	0.000	0.000	0.000
123	A	175	GLU	-1	-0.881	-0.943	35.337	-7.909	-7.909	0.000	0.000	0.000	0.000
124	A	176	LEU	0	-0.039	-0.011	32.640	0.025	0.025	0.000	0.000	0.000	0.000
125	A	177	ILE	0	0.032	0.023	29.863	-0.291	-0.291	0.000	0.000	0.000	0.000
126	A	178	PRO	0	-0.023	-0.024	29.424	0.313	0.313	0.000	0.000	0.000	0.000
127	A	179	GLY	0	-0.015	-0.002	32.663	0.018	0.018	0.000	0.000	0.000	0.000
128	A	180	GLY	0	0.036	0.039	35.540	0.279	0.279	0.000	0.000	0.000	0.000
129	A	181	ALA	0	-0.023	-0.017	37.313	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	182	ARG	1	0.918	0.963	37.979	8.042	8.042	0.000	0.000	0.000	0.000
131	A	183	HIS	0	-0.036	-0.011	30.740	-0.213	-0.213	0.000	0.000	0.000	0.000
132	A	184	ALA	0	0.007	-0.012	34.251	-0.231	-0.231	0.000	0.000	0.000	0.000
133	A	185	THR	0	-0.026	-0.012	35.823	0.023	0.023	0.000	0.000	0.000	0.000
134	A	186	LEU	0	0.033	0.035	29.159	-0.127	-0.127	0.000	0.000	0.000	0.000
135	A	187	LYS	1	0.847	0.925	30.751	10.004	10.004	0.000	0.000	0.000	0.000
136	A	188	ALA	0	0.011	0.008	31.657	-0.181	-0.181	0.000	0.000	0.000	0.000
137	A	189	TYR	0	0.032	0.001	31.768	0.021	0.021	0.000	0.000	0.000	0.000
138	A	190	LEU	0	0.013	0.020	26.130	-0.187	-0.187	0.000	0.000	0.000	0.000
139	A	191	ASP	-1	-0.803	-0.890	28.368	-10.628	-10.628	0.000	0.000	0.000	0.000
140	A	192	THR	0	-0.060	-0.025	30.582	-0.074	-0.074	0.000	0.000	0.000	0.000
141	A	193	PHE	0	0.052	0.026	22.126	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	194	VAL	0	-0.013	-0.004	26.098	-0.309	-0.309	0.000	0.000	0.000	0.000
143	A	195	ALA	0	-0.010	-0.009	27.496	-0.097	-0.097	0.000	0.000	0.000	0.000
144	A	196	PHE	0	0.002	-0.004	26.205	0.036	0.036	0.000	0.000	0.000	0.000
145	A	197	ASN	0	0.042	0.011	22.014	-0.267	-0.267	0.000	0.000	0.000	0.000
146	A	198	GLU	-1	-0.786	-0.852	25.767	-11.830	-11.830	0.000	0.000	0.000	0.000
147	A	199	GLY	0	0.010	0.019	27.963	0.089	0.089	0.000	0.000	0.000	0.000
148	A	200	LEU	0	-0.047	-0.022	23.872	0.129	0.129	0.000	0.000	0.000	0.000
149	A	201	ALA	0	-0.041	-0.011	25.099	-0.382	-0.382	0.000	0.000	0.000	0.000
150	A	202	ASP	-1	-0.928	-0.957	24.574	-12.238	-12.238	0.000	0.000	0.000	0.000
151	A	203	VAL	0	-0.009	-0.025	26.278	-0.292	-0.292	0.000	0.000	0.000	0.000
152	A	204	ASP	-1	-0.773	-0.863	24.999	-11.999	-11.999	0.000	0.000	0.000	0.000
153	A	205	ALA	0	0.005	-0.011	28.056	0.257	0.257	0.000	0.000	0.000	0.000
154	A	206	GLN	0	-0.096	-0.042	26.380	0.554	0.554	0.000	0.000	0.000	0.000
155	A	207	GLY	0	-0.010	0.004	29.226	0.025	0.025	0.000	0.000	0.000	0.000
156	A	208	ASN	0	-0.078	-0.041	23.774	-0.290	-0.290	0.000	0.000	0.000	0.000
157	A	209	LYS	1	0.833	0.896	24.611	11.883	11.883	0.000	0.000	0.000	0.000
158	A	210	HIS	1	0.746	0.853	20.170	13.468	13.468	0.000	0.000	0.000	0.000
159	A	211	TYR	0	0.024	-0.025	20.220	0.530	0.530	0.000	0.000	0.000	0.000
160	A	212	PRO	0	0.029	0.027	19.592	-0.765	-0.765	0.000	0.000	0.000	0.000
161	A	213	PRO	0	-0.063	-0.017	14.756	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	214	ILE	0	-0.009	0.004	16.922	0.396	0.396	0.000	0.000	0.000	0.000
163	A	215	ILE	0	-0.010	-0.010	14.350	-0.910	-0.910	0.000	0.000	0.000	0.000
164	A	216	PHE	0	0.001	0.012	16.842	1.085	1.085	0.000	0.000	0.000	0.000
165	A	217	ARG	1	0.817	0.895	18.755	13.011	13.011	0.000	0.000	0.000	0.000
166	A	218	PRO	0	-0.001	0.002	20.822	0.762	0.762	0.000	0.000	0.000	0.000
167	A	219	TRP	0	-0.040	-0.042	23.473	-0.129	-0.129	0.000	0.000	0.000	0.000
168	A	220	HIS	0	0.080	0.069	24.150	-0.232	-0.232	0.000	0.000	0.000	0.000
169	A	221	GLU	-1	-0.837	-0.918	24.937	-10.637	-10.637	0.000	0.000	0.000	0.000
170	A	222	HIS	0	-0.005	0.005	22.390	0.700	0.700	0.000	0.000	0.000	0.000
171	A	223	ASN	0	-0.040	-0.030	25.536	0.331	0.331	0.000	0.000	0.000	0.000
172	A	224	GLY	0	0.012	0.003	27.546	0.329	0.329	0.000	0.000	0.000	0.000
173	A	225	ASP	-1	-0.837	-0.905	30.750	-8.817	-8.817	0.000	0.000	0.000	0.000
174	A	226	TRP	0	-0.066	-0.060	29.785	0.602	0.602	0.000	0.000	0.000	0.000
175	A	227	PHE	0	0.060	0.028	29.545	0.245	0.245	0.000	0.000	0.000	0.000
176	A	228	TRP	0	0.002	0.003	32.709	-0.159	-0.159	0.000	0.000	0.000	0.000
177	A	229	TRP	0	-0.077	-0.054	28.186	0.206	0.206	0.000	0.000	0.000	0.000
178	A	230	GLY	0	-0.002	0.007	29.746	-0.371	-0.371	0.000	0.000	0.000	0.000
179	A	231	LYS	1	0.886	0.957	28.033	10.833	10.833	0.000	0.000	0.000	0.000
180	A	232	GLY	0	-0.043	-0.018	31.774	0.200	0.200	0.000	0.000	0.000	0.000
181	A	233	HIS	0	-0.059	-0.024	34.377	0.415	0.415	0.000	0.000	0.000	0.000
182	A	234	ALA	0	0.000	0.008	31.194	0.085	0.085	0.000	0.000	0.000	0.000
183	A	235	SER	0	-0.041	-0.029	31.772	-0.102	-0.102	0.000	0.000	0.000	0.000
184	A	236	GLU	-1	-0.792	-0.901	25.439	-11.755	-11.755	0.000	0.000	0.000	0.000
185	A	237	GLN	0	-0.014	-0.020	25.684	-0.710	-0.710	0.000	0.000	0.000	0.000
186	A	238	ASP	-1	-0.809	-0.879	27.868	-9.779	-9.779	0.000	0.000	0.000	0.000
187	A	239	TYR	0	-0.027	-0.025	22.919	-0.232	-0.232	0.000	0.000	0.000	0.000
188	A	240	ILE	0	-0.006	0.008	22.612	-0.436	-0.436	0.000	0.000	0.000	0.000
189	A	241	ALA	0	-0.031	-0.019	24.143	-0.459	-0.459	0.000	0.000	0.000	0.000
190	A	242	LEU	0	0.015	0.011	26.582	-0.090	-0.090	0.000	0.000	0.000	0.000
191	A	243	TRP	0	-0.006	0.009	18.625	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	244	ARG	1	0.836	0.908	20.326	13.649	13.649	0.000	0.000	0.000	0.000
193	A	245	PHE	0	0.005	0.004	22.749	-0.219	-0.219	0.000	0.000	0.000	0.000
194	A	246	THR	0	0.014	0.007	22.778	0.124	0.124	0.000	0.000	0.000	0.000
195	A	247	VAL	0	-0.018	0.000	17.916	-0.180	-0.180	0.000	0.000	0.000	0.000
196	A	248	HIS	0	-0.032	-0.014	20.813	-0.048	-0.048	0.000	0.000	0.000	0.000
197	A	249	TYR	0	-0.022	-0.018	22.687	0.140	0.140	0.000	0.000	0.000	0.000
198	A	250	LEU	0	0.049	0.024	21.611	0.216	0.216	0.000	0.000	0.000	0.000
199	A	251	ARG	1	0.786	0.879	15.384	18.285	18.285	0.000	0.000	0.000	0.000
200	A	252	ASP	-1	-0.754	-0.852	19.780	-16.160	-16.160	0.000	0.000	0.000	0.000
201	A	253	GLU	-1	-0.897	-0.952	22.200	-10.688	-10.688	0.000	0.000	0.000	0.000
202	A	254	LYS	1	0.827	0.893	25.021	10.848	10.848	0.000	0.000	0.000	0.000
203	A	255	LYS	1	0.802	0.913	21.406	13.181	13.181	0.000	0.000	0.000	0.000
204	A	256	LEU	0	0.051	0.031	20.686	-0.052	-0.052	0.000	0.000	0.000	0.000
205	A	257	ARG	1	0.765	0.871	16.742	16.494	16.494	0.000	0.000	0.000	0.000
206	A	258	ASN	0	-0.019	-0.017	15.808	-1.125	-1.125	0.000	0.000	0.000	0.000
207	A	259	LEU	0	-0.007	0.009	16.472	0.120	0.120	0.000	0.000	0.000	0.000
208	A	260	ILE	0	-0.028	-0.012	11.184	-1.587	-1.587	0.000	0.000	0.000	0.000
209	A	261	TYR	0	0.036	0.003	13.976	1.557	1.557	0.000	0.000	0.000	0.000
210	A	262	ALA	0	0.017	0.004	14.744	-1.530	-1.530	0.000	0.000	0.000	0.000
211	A	263	TYR	0	-0.014	-0.022	16.636	1.160	1.160	0.000	0.000	0.000	0.000
212	A	264	SER	0	-0.017	-0.027	18.040	-0.711	-0.711	0.000	0.000	0.000	0.000
213	A	265	PRO	0	-0.003	0.017	19.938	0.725	0.725	0.000	0.000	0.000	0.000
214	A	266	ASP	-1	-0.757	-0.861	23.147	-11.397	-11.397	0.000	0.000	0.000	0.000
215	A	267	ARG	1	0.837	0.884	24.611	11.481	11.481	0.000	0.000	0.000	0.000
216	A	268	SER	0	-0.085	-0.066	25.778	0.279	0.279	0.000	0.000	0.000	0.000
217	A	269	ARG	1	0.787	0.879	28.228	9.825	9.825	0.000	0.000	0.000	0.000
218	A	270	ILE	0	-0.063	-0.015	22.235	-0.141	-0.141	0.000	0.000	0.000	0.000
219	A	271	ASP	-1	-0.828	-0.901	26.469	-10.105	-10.105	0.000	0.000	0.000	0.000
220	A	272	MET	0	-0.018	-0.020	24.089	-0.487	-0.487	0.000	0.000	0.000	0.000
221	A	273	ALA	0	-0.035	-0.007	25.695	-0.246	-0.246	0.000	0.000	0.000	0.000
222	A	274	ASN	0	-0.083	-0.053	25.056	-0.218	-0.218	0.000	0.000	0.000	0.000
223	A	275	PHE	0	0.050	0.024	18.632	-0.099	-0.099	0.000	0.000	0.000	0.000
224	A	276	GLU	-1	-0.885	-0.955	16.404	-16.438	-16.438	0.000	0.000	0.000	0.000
225	A	277	ALA	0	-0.008	-0.005	20.040	-0.185	-0.185	0.000	0.000	0.000	0.000
226	A	278	GLY	0	-0.029	-0.016	22.906	0.191	0.191	0.000	0.000	0.000	0.000
227	A	279	TYR	0	-0.055	-0.047	16.217	-0.208	-0.208	0.000	0.000	0.000	0.000
228	A	280	LEU	0	-0.013	-0.014	16.143	-0.420	-0.420	0.000	0.000	0.000	0.000
229	A	281	TYR	0	0.047	0.038	20.238	0.270	0.270	0.000	0.000	0.000	0.000
230	A	282	GLY	0	0.012	-0.006	23.347	-0.132	-0.132	0.000	0.000	0.000	0.000
231	A	283	TYR	0	-0.045	-0.046	13.146	-0.434	-0.434	0.000	0.000	0.000	0.000
232	A	284	PRO	0	0.023	0.020	17.861	0.142	0.142	0.000	0.000	0.000	0.000
233	A	285	GLY	0	0.031	0.012	16.300	0.384	0.384	0.000	0.000	0.000	0.000
234	A	286	ASP	-1	-0.760	-0.860	10.818	-22.214	-22.214	0.000	0.000	0.000	0.000
235	A	287	ALA	0	-0.028	-0.010	11.958	-1.999	-1.999	0.000	0.000	0.000	0.000
236	A	288	TYR	0	-0.041	-0.050	14.330	0.439	0.439	0.000	0.000	0.000	0.000
237	A	289	VAL	0	0.057	0.039	13.441	0.871	0.871	0.000	0.000	0.000	0.000
238	A	290	ASP	-1	-0.777	-0.868	10.501	-28.508	-28.508	0.000	0.000	0.000	0.000
239	A	291	ILE	0	-0.025	-0.010	10.544	-3.045	-3.045	0.000	0.000	0.000	0.000
240	A	292	ILE	0	0.000	0.002	11.514	1.624	1.624	0.000	0.000	0.000	0.000
241	A	293	GLY	0	0.060	0.034	13.975	-0.250	-0.250	0.000	0.000	0.000	0.000
242	A	294	LEU	0	0.000	-0.004	17.251	0.426	0.426	0.000	0.000	0.000	0.000
243	A	295	ASP	-1	-0.681	-0.798	20.369	-13.937	-13.937	0.000	0.000	0.000	0.000
244	A	296	ASN	0	-0.020	-0.048	23.926	0.805	0.805	0.000	0.000	0.000	0.000
245	A	297	TYR	0	0.061	0.002	25.821	0.043	0.043	0.000	0.000	0.000	0.000
246	A	298	TRP	0	-0.029	0.002	28.734	0.349	0.349	0.000	0.000	0.000	0.000
247	A	299	ASP	-1	-0.733	-0.842	26.333	-11.136	-11.136	0.000	0.000	0.000	0.000
248	A	300	VAL	0	-0.027	0.002	27.324	0.063	0.063	0.000	0.000	0.000	0.000
249	A	301	GLY	0	0.018	0.009	30.287	0.199	0.199	0.000	0.000	0.000	0.000
250	A	302	HIS	0	0.012	0.011	33.217	0.290	0.290	0.000	0.000	0.000	0.000
251	A	303	GLU	-1	-0.853	-0.924	34.965	-8.390	-8.390	0.000	0.000	0.000	0.000
252	A	304	ALA	0	-0.050	-0.022	37.529	0.240	0.240	0.000	0.000	0.000	0.000
253	A	305	ASN	0	-0.063	-0.045	32.429	0.218	0.218	0.000	0.000	0.000	0.000
254	A	306	THR	0	-0.016	-0.019	36.308	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	307	ALA	0	-0.011	0.020	34.284	0.147	0.147	0.000	0.000	0.000	0.000
256	A	308	SER	0	-0.002	-0.030	36.298	-0.030	-0.030	0.000	0.000	0.000	0.000
257	A	309	ALA	0	0.027	-0.005	34.762	-0.259	-0.259	0.000	0.000	0.000	0.000
258	A	310	ASP	-1	-0.847	-0.920	32.815	-9.254	-9.254	0.000	0.000	0.000	0.000
259	A	311	GLU	-1	-0.850	-0.899	31.377	-8.955	-8.955	0.000	0.000	0.000	0.000
260	A	312	GLN	0	-0.037	-0.011	30.339	-0.576	-0.576	0.000	0.000	0.000	0.000
261	A	313	LYS	1	0.878	0.941	28.712	9.105	9.105	0.000	0.000	0.000	0.000
262	A	314	ALA	0	0.033	0.016	26.877	-0.476	-0.476	0.000	0.000	0.000	0.000
263	A	315	ALA	0	-0.017	-0.003	25.711	-0.464	-0.464	0.000	0.000	0.000	0.000
264	A	316	LEU	0	0.010	0.019	23.670	-0.489	-0.489	0.000	0.000	0.000	0.000
265	A	317	THR	0	-0.016	-0.025	22.031	-0.449	-0.449	0.000	0.000	0.000	0.000
266	A	318	ALA	0	0.006	-0.007	20.920	-0.732	-0.732	0.000	0.000	0.000	0.000
267	A	319	SER	0	-0.038	-0.014	20.933	-0.606	-0.606	0.000	0.000	0.000	0.000
268	A	320	LEU	0	0.026	0.011	18.527	-0.720	-0.720	0.000	0.000	0.000	0.000
269	A	321	LYS	1	0.809	0.878	16.690	14.460	14.460	0.000	0.000	0.000	0.000
270	A	322	GLN	0	-0.037	-0.032	15.718	-0.804	-0.804	0.000	0.000	0.000	0.000
271	A	323	LEU	0	-0.026	0.006	15.220	-0.673	-0.673	0.000	0.000	0.000	0.000
272	A	324	VAL	0	0.022	0.015	11.153	-1.513	-1.513	0.000	0.000	0.000	0.000
273	A	325	GLN	0	-0.072	-0.037	11.148	-1.493	-1.493	0.000	0.000	0.000	0.000
274	A	326	ILE	0	0.027	0.019	11.518	-1.204	-1.204	0.000	0.000	0.000	0.000
275	A	327	ALA	0	0.009	0.003	9.974	-1.189	-1.189	0.000	0.000	0.000	0.000
276	A	328	ARG	1	0.744	0.850	6.758	21.050	21.050	0.000	0.000	0.000	0.000
277	A	329	SER	0	-0.072	-0.044	6.669	-2.184	-2.184	0.000	0.000	0.000	0.000
278	A	330	LYS	1	0.873	0.930	8.299	20.894	20.894	0.000	0.000	0.000	0.000
281	A	333	ILE	0	-0.024	-0.013	6.740	-2.459	-2.459	0.000	0.000	0.000	0.000
282	A	334	ALA	0	0.045	0.032	9.283	1.752	1.752	0.000	0.000	0.000	0.000
283	A	335	ALA	0	-0.017	-0.011	12.859	-0.639	-0.639	0.000	0.000	0.000	0.000
284	A	336	LEU	0	0.004	0.008	15.718	0.511	0.511	0.000	0.000	0.000	0.000
285	A	337	THR	0	-0.050	-0.068	18.130	-0.045	-0.045	0.000	0.000	0.000	0.000
286	A	338	GLU	-1	-0.727	-0.807	20.537	-11.672	-11.672	0.000	0.000	0.000	0.000
287	A	339	THR	0	-0.006	-0.018	24.267	0.028	0.028	0.000	0.000	0.000	0.000
288	A	340	GLY	0	0.040	0.007	26.298	0.135	0.135	0.000	0.000	0.000	0.000
289	A	341	ASN	0	0.001	0.005	29.257	0.207	0.207	0.000	0.000	0.000	0.000
290	A	342	ASN	0	0.068	0.017	32.893	0.100	0.100	0.000	0.000	0.000	0.000
291	A	343	ARG	1	0.823	0.893	35.055	8.341	8.341	0.000	0.000	0.000	0.000
292	A	344	LEU	0	-0.062	-0.016	31.943	0.180	0.180	0.000	0.000	0.000	0.000
293	A	345	THR	0	0.016	0.007	35.989	0.097	0.097	0.000	0.000	0.000	0.000
294	A	346	ILE	0	-0.056	-0.011	34.558	0.171	0.171	0.000	0.000	0.000	0.000
295	A	347	ASP	-1	-0.862	-0.939	36.197	-8.056	-8.056	0.000	0.000	0.000	0.000
296	A	348	ASN	0	-0.070	-0.057	34.285	-0.115	-0.115	0.000	0.000	0.000	0.000
297	A	349	PHE	0	0.019	0.021	29.040	-0.320	-0.320	0.000	0.000	0.000	0.000
298	A	350	TRP	0	0.009	-0.001	26.793	-0.494	-0.494	0.000	0.000	0.000	0.000
299	A	351	THR	0	-0.015	-0.041	27.864	-0.454	-0.454	0.000	0.000	0.000	0.000
300	A	352	GLU	-1	-0.899	-0.946	28.986	-9.312	-9.312	0.000	0.000	0.000	0.000
301	A	353	ARG	1	0.783	0.866	30.057	9.846	9.846	0.000	0.000	0.000	0.000
302	A	354	LEU	0	0.017	0.029	24.157	-0.237	-0.237	0.000	0.000	0.000	0.000
303	A	355	LEU	0	0.015	0.005	22.534	-0.378	-0.378	0.000	0.000	0.000	0.000
304	A	356	GLY	0	0.028	0.027	24.097	-0.444	-0.444	0.000	0.000	0.000	0.000
305	A	357	PRO	0	-0.039	-0.025	25.160	-0.296	-0.296	0.000	0.000	0.000	0.000
306	A	358	ILE	0	0.006	0.022	19.406	-0.335	-0.335	0.000	0.000	0.000	0.000
307	A	359	SER	0	-0.031	-0.032	20.379	-0.821	-0.821	0.000	0.000	0.000	0.000
308	A	360	ALA	0	-0.050	-0.007	22.013	0.045	0.045	0.000	0.000	0.000	0.000
309	A	361	ASP	-1	-0.808	-0.894	18.221	-15.230	-15.230	0.000	0.000	0.000	0.000
310	A	362	ALA	0	0.033	0.015	15.830	-0.456	-0.456	0.000	0.000	0.000	0.000
311	A	363	ASP	-1	-0.780	-0.848	13.643	-19.955	-19.955	0.000	0.000	0.000	0.000
312	A	364	ALA	0	-0.024	-0.020	14.787	-0.884	-0.884	0.000	0.000	0.000	0.000
313	A	365	SER	0	-0.008	-0.004	15.733	-0.222	-0.222	0.000	0.000	0.000	0.000
314	A	366	GLU	-1	-0.881	-0.926	9.996	-26.902	-26.902	0.000	0.000	0.000	0.000
315	A	367	ILE	0	-0.045	-0.030	11.960	-2.058	-2.058	0.000	0.000	0.000	0.000
316	A	368	ALA	0	0.000	-0.013	10.860	0.167	0.167	0.000	0.000	0.000	0.000
317	A	369	TYR	0	-0.004	-0.009	12.904	0.848	0.848	0.000	0.000	0.000	0.000
318	A	370	VAL	0	0.009	0.004	16.432	-0.034	-0.034	0.000	0.000	0.000	0.000
319	A	371	MET	0	-0.062	-0.005	20.011	0.035	0.035	0.000	0.000	0.000	0.000
320	A	372	VAL	0	-0.034	-0.009	22.619	0.205	0.205	0.000	0.000	0.000	0.000
321	A	373	TRP	0	0.077	0.028	26.260	-0.107	-0.107	0.000	0.000	0.000	0.000
322	A	374	ARG	1	0.735	0.821	28.862	9.300	9.300	0.000	0.000	0.000	0.000
323	A	375	ASN	0	-0.030	-0.067	31.543	-0.034	-0.034	0.000	0.000	0.000	0.000
324	A	376	ALA	0	0.007	0.011	34.569	0.113	0.113	0.000	0.000	0.000	0.000
325	A	377	ASN	0	0.005	0.010	37.415	0.328	0.328	0.000	0.000	0.000	0.000
326	A	378	LEU	0	0.034	0.004	40.257	0.147	0.147	0.000	0.000	0.000	0.000
327	A	379	ALA	0	-0.076	-0.020	43.536	0.188	0.188	0.000	0.000	0.000	0.000
328	A	380	ARG	1	0.753	0.840	37.893	8.375	8.375	0.000	0.000	0.000	0.000
329	A	381	GLU	-1	-0.824	-0.873	38.613	-8.390	-8.390	0.000	0.000	0.000	0.000
330	A	382	LYS	1	0.931	0.958	43.112	6.689	6.689	0.000	0.000	0.000	0.000
331	A	383	SER	0	-0.070	-0.041	41.695	0.136	0.136	0.000	0.000	0.000	0.000
332	A	384	GLU	-1	-0.878	-0.933	40.845	-7.689	-7.689	0.000	0.000	0.000	0.000
333	A	385	GLN	0	-0.021	-0.005	35.076	-0.200	-0.200	0.000	0.000	0.000	0.000
334	A	386	PHE	0	-0.016	0.000	34.501	0.009	0.009	0.000	0.000	0.000	0.000
335	A	387	PHE	0	0.019	0.014	30.247	0.093	0.093	0.000	0.000	0.000	0.000
336	A	388	ALA	0	0.064	0.039	29.650	-0.309	-0.309	0.000	0.000	0.000	0.000
337	A	389	PRO	0	-0.024	0.005	31.448	0.317	0.317	0.000	0.000	0.000	0.000
338	A	390	PHE	0	0.061	0.028	34.263	-0.100	-0.100	0.000	0.000	0.000	0.000
339	A	391	PRO	0	0.018	-0.019	37.100	0.078	0.078	0.000	0.000	0.000	0.000
340	A	392	GLY	0	-0.005	-0.001	39.456	0.164	0.164	0.000	0.000	0.000	0.000
341	A	393	GLN	0	-0.013	0.021	37.059	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	394	ALA	0	0.038	0.014	38.879	-0.113	-0.113	0.000	0.000	0.000	0.000
343	A	395	THR	0	-0.013	-0.009	34.298	-0.156	-0.156	0.000	0.000	0.000	0.000
344	A	396	ALA	0	0.018	0.007	34.460	-0.310	-0.310	0.000	0.000	0.000	0.000
345	A	397	ASP	-1	-0.842	-0.944	34.364	-8.608	-8.608	0.000	0.000	0.000	0.000
346	A	398	ASP	-1	-0.850	-0.902	32.369	-9.945	-9.945	0.000	0.000	0.000	0.000
347	A	399	PHE	0	0.016	0.008	27.500	-0.339	-0.339	0.000	0.000	0.000	0.000
348	A	400	LYS	1	0.941	0.979	29.649	8.730	8.730	0.000	0.000	0.000	0.000
349	A	401	ARG	1	0.825	0.917	30.442	8.920	8.920	0.000	0.000	0.000	0.000
350	A	402	PHE	0	-0.018	-0.015	23.736	-0.327	-0.327	0.000	0.000	0.000	0.000
351	A	403	TYR	0	-0.046	-0.051	25.774	-0.183	-0.183	0.000	0.000	0.000	0.000
352	A	404	GLN	0	-0.035	-0.017	26.013	0.013	0.013	0.000	0.000	0.000	0.000
353	A	405	SER	0	-0.023	0.004	24.330	-0.055	-0.055	0.000	0.000	0.000	0.000
354	A	406	GLU	-1	-0.760	-0.874	21.018	-15.208	-15.208	0.000	0.000	0.000	0.000
355	A	407	VAL	0	-0.041	-0.017	18.892	-0.742	-0.742	0.000	0.000	0.000	0.000
356	A	408	VAL	0	-0.046	-0.029	19.033	-0.988	-0.988	0.000	0.000	0.000	0.000
357	A	409	LEU	0	0.001	0.016	16.331	0.156	0.156	0.000	0.000	0.000	0.000
358	A	410	PHE	0	0.048	-0.001	20.306	-0.114	-0.114	0.000	0.000	0.000	0.000
359	A	411	GLU	-1	-0.775	-0.854	21.783	-12.676	-12.676	0.000	0.000	0.000	0.000
360	A	412	ASP	-1	-0.831	-0.906	22.796	-12.400	-12.400	0.000	0.000	0.000	0.000
361	A	413	GLU	-1	-0.945	-0.962	22.076	-12.732	-12.732	0.000	0.000	0.000	0.000
362	A	414	LEU	0	-0.038	-0.004	16.959	-1.055	-1.055	0.000	0.000	0.000	0.000
363	A	415	PRO	0	-0.014	0.003	14.739	0.248	0.248	0.000	0.000	0.000	0.000
364	A	416	PRO	0	-0.039	-0.051	16.552	-0.287	-0.287	0.000	0.000	0.000	0.000
365	A	417	LEU	0	0.028	0.019	13.046	-1.492	-1.492	0.000	0.000	0.000	0.000
366	A	418	TYR	0	-0.032	-0.034	12.475	-2.501	-2.501	0.000	0.000	0.000	0.000
367	A	419	ARG	0	0.146	0.089	12.075	-7.908	-7.908	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:53:LEU)