FMO DATABASE

FMODB ID: R4JR8

Calculation Name: 2BBH-A-Xray549

Preferred Name:

Target Type:

Ligand Name: decyl-beta-d-maltopyranoside | magnesium ion

Ligand 3-letter code: DMU | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2BBH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZ31

Base Structure: X-ray

Registration Date: 2025-10-11

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3030559.920275
FMO2-HF: Nuclear repulsion	2935014.710315
FMO2-HF: Total energy	-95545.20996
FMO2-MP2: Total energy	-95828.910236

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:13:PRO)

Summations of interaction energy for fragment #1(A:13:PRO)

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.
-126.135	-121.858	2.151	-2.784	-3.644	-0.028

Interaction energy analysis for fragmet #1(A:13:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.911

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	15	GLY	0	0.051	0.044	3.758	2.079	3.543	-0.005	-0.623	-0.836	-0.002
4	A	16	THR	0	-0.059	-0.039	2.307	-9.853	-7.160	2.157	-2.115	-2.735	-0.026
5	A	17	LEU	0	0.060	0.035	4.493	3.792	3.912	-0.001	-0.046	-0.073	0.000
6	A	18	VAL	0	-0.028	-0.025	7.149	-0.879	-0.879	0.000	0.000	0.000	0.000
7	A	19	TYR	0	-0.035	-0.029	9.610	1.141	1.141	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.068	-0.045	12.906	-0.093	-0.093	0.000	0.000	0.000	0.000
9	A	21	GLY	0	0.030	0.017	14.948	0.904	0.904	0.000	0.000	0.000	0.000
10	A	22	LYS	1	0.911	0.948	17.454	12.056	12.056	0.000	0.000	0.000	0.000
11	A	23	TYR	0	-0.058	-0.044	20.175	-0.134	-0.134	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.940	0.945	13.220	19.858	19.858	0.000	0.000	0.000	0.000
13	A	25	GLU	-1	-0.962	-0.960	19.861	-12.428	-12.428	0.000	0.000	0.000	0.000
14	A	26	ASP	-1	-0.807	-0.894	23.082	-11.957	-11.957	0.000	0.000	0.000	0.000
15	A	27	PHE	0	-0.060	-0.051	20.150	-0.926	-0.926	0.000	0.000	0.000	0.000
16	A	28	GLU	-1	-0.855	-0.910	22.664	-10.181	-10.181	0.000	0.000	0.000	0.000
17	A	29	ILE	0	-0.027	-0.001	21.568	-0.373	-0.373	0.000	0.000	0.000	0.000
18	A	30	GLU	-1	-0.827	-0.906	25.476	-9.422	-9.422	0.000	0.000	0.000	0.000
19	A	31	VAL	0	-0.016	-0.004	28.242	-0.225	-0.225	0.000	0.000	0.000	0.000
20	A	32	MET	0	-0.020	-0.004	30.572	0.343	0.343	0.000	0.000	0.000	0.000
21	A	33	ASN	0	-0.007	-0.002	33.774	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	34	TYR	0	0.000	-0.013	35.380	0.306	0.306	0.000	0.000	0.000	0.000
23	A	35	SER	0	0.051	0.020	38.906	-0.055	-0.055	0.000	0.000	0.000	0.000
24	A	36	ILE	0	0.022	0.001	41.781	0.045	0.045	0.000	0.000	0.000	0.000
25	A	37	GLU	-1	-0.976	-0.974	45.259	-6.561	-6.561	0.000	0.000	0.000	0.000
26	A	38	GLU	-1	-0.974	-0.982	41.707	-7.472	-7.472	0.000	0.000	0.000	0.000
27	A	39	PHE	0	-0.024	-0.043	37.383	-0.095	-0.095	0.000	0.000	0.000	0.000
28	A	40	ARG	1	0.902	0.969	34.860	8.891	8.891	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.778	-0.864	34.981	-8.634	-8.634	0.000	0.000	0.000	0.000
30	A	42	PHE	0	-0.062	-0.024	29.286	0.199	0.199	0.000	0.000	0.000	0.000
31	A	43	LYS	1	0.871	0.932	30.035	9.703	9.703	0.000	0.000	0.000	0.000
32	A	44	THR	0	-0.039	-0.028	25.844	0.142	0.142	0.000	0.000	0.000	0.000
33	A	45	THR	0	0.026	0.013	23.694	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	46	ASP	-1	-0.848	-0.924	22.576	-13.472	-13.472	0.000	0.000	0.000	0.000
35	A	47	VAL	0	0.042	0.025	18.593	0.377	0.377	0.000	0.000	0.000	0.000
36	A	48	GLU	-1	-0.755	-0.851	19.958	-14.597	-14.597	0.000	0.000	0.000	0.000
37	A	49	SER	0	-0.062	-0.040	23.365	0.526	0.526	0.000	0.000	0.000	0.000
38	A	50	VAL	0	0.012	-0.005	23.720	0.456	0.456	0.000	0.000	0.000	0.000
39	A	51	LEU	0	-0.021	0.003	20.479	0.165	0.165	0.000	0.000	0.000	0.000
40	A	52	PRO	0	-0.025	-0.021	24.728	0.178	0.178	0.000	0.000	0.000	0.000
41	A	53	PHE	0	-0.015	-0.004	28.187	0.396	0.396	0.000	0.000	0.000	0.000
42	A	54	ARG	1	0.809	0.887	23.336	12.546	12.546	0.000	0.000	0.000	0.000
43	A	55	ASP	-1	-0.858	-0.902	27.761	-10.939	-10.939	0.000	0.000	0.000	0.000
44	A	56	SER	0	-0.006	0.004	30.616	0.435	0.435	0.000	0.000	0.000	0.000
45	A	57	SER	0	-0.008	-0.005	33.478	-0.085	-0.085	0.000	0.000	0.000	0.000
46	A	58	THR	0	-0.023	-0.004	36.503	0.060	0.060	0.000	0.000	0.000	0.000
47	A	59	PRO	0	0.020	0.017	34.983	-0.295	-0.295	0.000	0.000	0.000	0.000
48	A	60	THR	0	0.001	0.003	30.405	0.176	0.176	0.000	0.000	0.000	0.000
49	A	61	TRP	0	-0.021	-0.021	29.202	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	62	ILE	0	-0.001	-0.009	24.903	0.139	0.139	0.000	0.000	0.000	0.000
51	A	63	ASN	0	0.050	0.033	25.965	-0.654	-0.654	0.000	0.000	0.000	0.000
52	A	64	ILE	0	-0.008	-0.002	19.961	0.033	0.033	0.000	0.000	0.000	0.000
53	A	65	THR	0	0.029	0.017	22.819	-0.161	-0.161	0.000	0.000	0.000	0.000
54	A	66	GLY	0	0.061	0.034	20.655	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	67	ILE	0	-0.057	-0.047	17.057	-0.912	-0.912	0.000	0.000	0.000	0.000
56	A	68	HIS	0	-0.054	-0.030	14.959	-2.369	-2.369	0.000	0.000	0.000	0.000
57	A	69	ARG	1	0.794	0.881	13.831	16.237	16.237	0.000	0.000	0.000	0.000
58	A	70	THR	0	0.020	-0.003	9.276	0.924	0.924	0.000	0.000	0.000	0.000
59	A	71	ASP	-1	-0.786	-0.860	11.712	-20.648	-20.648	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.017	-0.001	12.468	0.728	0.728	0.000	0.000	0.000	0.000
61	A	73	VAL	0	0.021	0.010	14.355	0.690	0.690	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.047	-0.029	8.689	-1.170	-1.170	0.000	0.000	0.000	0.000
63	A	75	ARG	1	0.786	0.862	13.452	16.757	16.757	0.000	0.000	0.000	0.000
64	A	76	VAL	0	0.017	0.001	15.946	0.904	0.904	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.023	0.003	16.287	0.675	0.675	0.000	0.000	0.000	0.000
66	A	78	GLU	-1	-0.903	-0.953	11.880	-22.218	-22.218	0.000	0.000	0.000	0.000
67	A	79	PHE	0	-0.053	-0.012	16.513	0.772	0.772	0.000	0.000	0.000	0.000
68	A	80	PHE	0	-0.002	-0.027	20.089	0.957	0.957	0.000	0.000	0.000	0.000
69	A	81	GLY	0	-0.025	0.008	19.534	0.582	0.582	0.000	0.000	0.000	0.000
70	A	82	THR	0	-0.042	-0.013	17.350	0.295	0.295	0.000	0.000	0.000	0.000
71	A	83	HIS	0	0.053	0.047	16.141	-0.976	-0.976	0.000	0.000	0.000	0.000
72	A	84	PRO	0	0.033	-0.005	10.626	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	85	LEU	0	0.039	0.025	12.662	-0.877	-0.877	0.000	0.000	0.000	0.000
74	A	86	VAL	0	0.025	0.022	14.327	0.193	0.193	0.000	0.000	0.000	0.000
75	A	87	LEU	0	-0.011	-0.003	12.897	0.298	0.298	0.000	0.000	0.000	0.000
76	A	88	GLU	-1	-0.968	-0.986	11.036	-26.012	-26.012	0.000	0.000	0.000	0.000
77	A	89	ASP	-1	-0.833	-0.930	13.300	-16.445	-16.445	0.000	0.000	0.000	0.000
78	A	90	ILE	0	-0.029	-0.018	16.943	0.616	0.616	0.000	0.000	0.000	0.000
79	A	91	LEU	0	-0.024	-0.001	11.662	0.436	0.436	0.000	0.000	0.000	0.000
80	A	92	ASN	0	0.048	0.023	15.016	0.000	0.000	0.000	0.000	0.000	0.000
81	A	93	VAL	0	0.042	0.028	16.348	0.934	0.934	0.000	0.000	0.000	0.000
82	A	94	HIS	0	-0.031	-0.008	17.257	1.546	1.546	0.000	0.000	0.000	0.000
83	A	95	GLN	0	-0.060	-0.011	18.839	0.301	0.301	0.000	0.000	0.000	0.000
84	A	96	ARG	1	0.882	0.942	20.354	15.198	15.198	0.000	0.000	0.000	0.000
85	A	97	PRO	0	0.029	0.005	24.699	-0.294	-0.294	0.000	0.000	0.000	0.000
86	A	98	LYS	1	0.773	0.878	20.474	14.738	14.738	0.000	0.000	0.000	0.000
87	A	99	VAL	0	0.027	0.012	27.058	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.853	-0.912	22.114	-13.953	-13.953	0.000	0.000	0.000	0.000
89	A	101	PHE	0	0.011	-0.003	26.144	-0.045	-0.045	0.000	0.000	0.000	0.000
90	A	102	PHE	0	0.005	0.003	20.204	-0.163	-0.163	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.936	-0.965	24.929	-11.207	-11.207	0.000	0.000	0.000	0.000
92	A	104	ASN	0	-0.069	-0.045	25.129	0.703	0.703	0.000	0.000	0.000	0.000
93	A	105	TYR	0	-0.029	-0.034	19.780	-0.061	-0.061	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.001	0.012	26.061	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	107	PHE	0	-0.022	-0.015	20.250	-0.156	-0.156	0.000	0.000	0.000	0.000
96	A	108	ILE	0	-0.003	-0.007	24.633	0.377	0.377	0.000	0.000	0.000	0.000
97	A	109	VAL	0	-0.009	0.015	22.130	-0.383	-0.383	0.000	0.000	0.000	0.000
98	A	110	LEU	0	0.018	-0.005	24.872	0.537	0.537	0.000	0.000	0.000	0.000
99	A	111	LYS	1	0.835	0.908	23.239	13.027	13.027	0.000	0.000	0.000	0.000
100	A	112	MET	0	0.013	0.049	27.990	0.555	0.555	0.000	0.000	0.000	0.000
101	A	113	PHE	0	0.038	0.003	29.462	-0.319	-0.319	0.000	0.000	0.000	0.000
102	A	114	THR	0	0.036	0.015	30.810	-0.052	-0.052	0.000	0.000	0.000	0.000
103	A	115	TYR	0	-0.045	-0.040	33.011	0.087	0.087	0.000	0.000	0.000	0.000
104	A	116	ASP	-1	-0.831	-0.896	35.356	-8.436	-8.436	0.000	0.000	0.000	0.000
105	A	117	LYS	1	0.799	0.886	36.961	8.487	8.487	0.000	0.000	0.000	0.000
106	A	118	ASN	0	-0.001	0.000	38.268	-0.202	-0.202	0.000	0.000	0.000	0.000
107	A	119	LEU	0	-0.011	0.007	39.700	0.202	0.202	0.000	0.000	0.000	0.000
108	A	120	HIS	0	0.055	0.040	38.331	-0.326	-0.326	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.904	-0.987	34.663	-8.811	-8.811	0.000	0.000	0.000	0.000
110	A	122	LEU	0	-0.030	0.006	34.516	0.052	0.052	0.000	0.000	0.000	0.000
111	A	123	GLU	-1	-0.826	-0.892	28.562	-11.296	-11.296	0.000	0.000	0.000	0.000
112	A	124	SER	0	-0.037	-0.017	28.267	0.092	0.092	0.000	0.000	0.000	0.000
113	A	125	GLU	-1	-0.798	-0.892	24.409	-12.628	-12.628	0.000	0.000	0.000	0.000
114	A	126	GLN	0	-0.044	-0.027	19.503	0.914	0.914	0.000	0.000	0.000	0.000
115	A	127	VAL	0	0.029	0.023	23.148	-0.270	-0.270	0.000	0.000	0.000	0.000
116	A	128	SER	0	-0.035	-0.021	21.653	-0.070	-0.070	0.000	0.000	0.000	0.000
117	A	129	LEU	0	-0.012	-0.014	23.666	0.171	0.171	0.000	0.000	0.000	0.000
118	A	130	ILE	0	-0.009	-0.009	20.522	-0.272	-0.272	0.000	0.000	0.000	0.000
119	A	131	LEU	0	-0.025	0.016	25.157	0.247	0.247	0.000	0.000	0.000	0.000
120	A	132	THR	0	0.036	0.003	24.424	0.014	0.014	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.912	0.942	27.317	11.054	11.054	0.000	0.000	0.000	0.000
122	A	134	ASN	0	-0.049	-0.020	30.240	0.374	0.374	0.000	0.000	0.000	0.000
123	A	135	CYS	0	0.010	0.018	27.860	0.179	0.179	0.000	0.000	0.000	0.000
124	A	136	VAL	0	0.003	-0.003	28.597	-0.099	-0.099	0.000	0.000	0.000	0.000
125	A	137	LEU	0	-0.011	0.001	22.069	0.070	0.070	0.000	0.000	0.000	0.000
126	A	138	MET	0	-0.003	0.025	25.308	0.164	0.164	0.000	0.000	0.000	0.000
127	A	139	PHE	0	-0.013	-0.006	19.245	-0.332	-0.332	0.000	0.000	0.000	0.000
128	A	140	GLN	0	0.030	-0.012	22.462	0.203	0.203	0.000	0.000	0.000	0.000
129	A	141	GLU	-1	-0.773	-0.858	20.559	-15.526	-15.526	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.827	0.903	21.984	10.990	10.990	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.016	-0.013	24.841	0.165	0.165	0.000	0.000	0.000	0.000
132	A	144	GLY	0	-0.003	0.005	28.046	0.215	0.215	0.000	0.000	0.000	0.000
133	A	145	ASP	-1	-0.761	-0.847	29.940	-10.262	-10.262	0.000	0.000	0.000	0.000
134	A	146	VAL	0	0.057	0.024	31.833	0.276	0.276	0.000	0.000	0.000	0.000
135	A	147	PHE	0	0.005	-0.011	29.374	0.267	0.267	0.000	0.000	0.000	0.000
136	A	148	ASP	-1	-0.781	-0.877	34.679	-8.682	-8.682	0.000	0.000	0.000	0.000
137	A	149	PRO	0	-0.033	-0.022	37.181	0.203	0.203	0.000	0.000	0.000	0.000
138	A	150	VAL	0	-0.026	-0.012	36.096	0.214	0.214	0.000	0.000	0.000	0.000
139	A	151	ARG	1	0.736	0.808	31.130	9.824	9.824	0.000	0.000	0.000	0.000
140	A	152	GLU	-1	-0.804	-0.900	37.669	-7.349	-7.349	0.000	0.000	0.000	0.000
141	A	153	ARG	1	0.888	0.946	40.790	7.932	7.932	0.000	0.000	0.000	0.000
142	A	154	ILE	0	0.001	0.008	36.405	0.147	0.147	0.000	0.000	0.000	0.000
143	A	155	ARG	1	0.797	0.871	36.744	8.443	8.443	0.000	0.000	0.000	0.000
144	A	156	TYR	0	-0.058	-0.039	41.982	0.205	0.205	0.000	0.000	0.000	0.000
145	A	157	ASN	0	-0.054	-0.020	44.445	0.090	0.090	0.000	0.000	0.000	0.000
146	A	158	ARG	1	0.920	0.978	44.849	7.208	7.208	0.000	0.000	0.000	0.000
147	A	159	GLY	0	0.012	0.008	45.312	-0.146	-0.146	0.000	0.000	0.000	0.000
148	A	160	ILE	0	-0.013	-0.025	44.457	0.092	0.092	0.000	0.000	0.000	0.000
149	A	161	ILE	0	0.019	0.016	37.960	-0.016	-0.016	0.000	0.000	0.000	0.000
150	A	162	ARG	1	0.889	0.941	41.179	7.246	7.246	0.000	0.000	0.000	0.000
151	A	163	LYS	1	0.926	0.963	42.692	6.490	6.490	0.000	0.000	0.000	0.000
152	A	164	LYS	1	0.873	0.966	40.938	7.503	7.503	0.000	0.000	0.000	0.000
153	A	165	ARG	1	0.937	0.955	36.391	8.251	8.251	0.000	0.000	0.000	0.000
154	A	166	ALA	0	0.051	0.016	32.613	0.046	0.046	0.000	0.000	0.000	0.000
155	A	167	ASP	-1	-0.827	-0.911	33.750	-8.641	-8.641	0.000	0.000	0.000	0.000
156	A	168	TYR	0	0.038	-0.006	35.144	0.014	0.014	0.000	0.000	0.000	0.000
157	A	169	LEU	0	-0.037	0.012	32.768	0.120	0.120	0.000	0.000	0.000	0.000
158	A	170	LEU	0	0.046	0.012	29.551	-0.065	-0.065	0.000	0.000	0.000	0.000
159	A	171	TYR	0	-0.018	-0.018	33.162	-0.091	-0.091	0.000	0.000	0.000	0.000
160	A	172	SER	0	-0.006	-0.017	36.181	0.147	0.147	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.053	-0.018	30.897	0.091	0.091	0.000	0.000	0.000	0.000
162	A	174	ILE	0	-0.008	-0.001	31.907	-0.098	-0.098	0.000	0.000	0.000	0.000
163	A	175	ASP	-1	-0.930	-0.967	34.339	-7.827	-7.827	0.000	0.000	0.000	0.000
164	A	176	ALA	0	0.027	0.009	36.175	0.088	0.088	0.000	0.000	0.000	0.000
165	A	177	LEU	0	-0.005	0.003	31.218	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	178	VAL	0	-0.032	-0.014	35.359	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	ASP	-1	-0.894	-0.947	38.047	-7.494	-7.494	0.000	0.000	0.000	0.000
168	A	180	ASP	-1	-0.898	-0.937	36.278	-8.553	-8.553	0.000	0.000	0.000	0.000
169	A	181	TYR	0	-0.015	-0.043	31.426	0.063	0.063	0.000	0.000	0.000	0.000
170	A	182	PHE	0	-0.072	-0.039	38.226	0.163	0.163	0.000	0.000	0.000	0.000
171	A	183	VAL	0	0.050	0.024	41.686	0.137	0.137	0.000	0.000	0.000	0.000
172	A	184	LEU	0	-0.042	-0.014	36.366	0.096	0.096	0.000	0.000	0.000	0.000
173	A	185	LEU	0	-0.038	-0.038	40.312	0.068	0.068	0.000	0.000	0.000	0.000
174	A	186	GLU	-1	-0.972	-0.969	42.450	-6.712	-6.712	0.000	0.000	0.000	0.000
175	A	187	LYS	1	0.910	0.950	41.568	7.706	7.706	0.000	0.000	0.000	0.000
176	A	188	ILE	0	-0.048	-0.019	39.249	0.008	0.008	0.000	0.000	0.000	0.000
177	A	189	ASP	-1	-0.779	-0.852	43.862	-7.025	-7.025	0.000	0.000	0.000	0.000
178	A	190	ASP	-1	-0.866	-0.922	47.135	-6.405	-6.405	0.000	0.000	0.000	0.000
179	A	191	GLU	-1	-0.942	-0.989	45.859	-6.724	-6.724	0.000	0.000	0.000	0.000
180	A	192	ILE	0	-0.095	-0.042	44.290	0.016	0.016	0.000	0.000	0.000	0.000
181	A	193	ASP	-1	-0.838	-0.917	48.254	-6.150	-6.150	0.000	0.000	0.000	0.000
182	A	194	VAL	0	-0.032	-0.018	50.663	0.142	0.142	0.000	0.000	0.000	0.000
183	A	195	LEU	0	-0.075	-0.057	46.428	0.080	0.080	0.000	0.000	0.000	0.000
184	A	196	GLU	-1	-0.842	-0.906	50.757	-6.310	-6.310	0.000	0.000	0.000	0.000
185	A	197	GLU	-1	-0.944	-0.975	53.112	-5.474	-5.474	0.000	0.000	0.000	0.000
186	A	198	GLU	-1	-0.864	-0.900	54.727	-5.458	-5.458	0.000	0.000	0.000	0.000
187	A	199	VAL	0	-0.059	-0.038	52.367	0.082	0.082	0.000	0.000	0.000	0.000
188	A	200	LEU	0	-0.021	-0.003	51.769	-0.100	-0.100	0.000	0.000	0.000	0.000
189	A	201	GLU	-1	-0.916	-0.979	55.162	-5.591	-5.591	0.000	0.000	0.000	0.000
190	A	202	ARG	1	0.770	0.867	58.366	5.615	5.615	0.000	0.000	0.000	0.000
191	A	203	PRO	0	-0.067	0.002	55.733	0.057	0.057	0.000	0.000	0.000	0.000
192	A	204	GLU	-1	-0.815	-0.907	58.692	-5.193	-5.193	0.000	0.000	0.000	0.000
193	A	205	LYS	1	0.792	0.866	57.457	5.190	5.190	0.000	0.000	0.000	0.000
194	A	206	GLU	-1	-0.843	-0.923	55.435	-5.584	-5.584	0.000	0.000	0.000	0.000
195	A	207	THR	0	-0.026	-0.015	52.394	-0.158	-0.158	0.000	0.000	0.000	0.000
196	A	208	VAL	0	0.051	0.046	52.166	-0.144	-0.144	0.000	0.000	0.000	0.000
197	A	209	GLN	0	-0.042	-0.020	49.407	-0.206	-0.206	0.000	0.000	0.000	0.000
198	A	210	ARG	1	0.901	0.939	45.241	6.879	6.879	0.000	0.000	0.000	0.000
199	A	211	THR	0	0.027	0.024	47.404	-0.206	-0.206	0.000	0.000	0.000	0.000
200	A	212	HIS	0	0.061	0.024	48.087	-0.247	-0.247	0.000	0.000	0.000	0.000
201	A	213	GLN	0	-0.028	-0.029	42.941	-0.024	-0.024	0.000	0.000	0.000	0.000
202	A	214	LEU	0	-0.032	-0.005	43.314	-0.183	-0.183	0.000	0.000	0.000	0.000
203	A	215	LYS	1	0.875	0.921	43.456	6.426	6.426	0.000	0.000	0.000	0.000
204	A	216	ARG	1	0.824	0.930	42.297	6.893	6.893	0.000	0.000	0.000	0.000
205	A	217	ASN	0	0.011	0.004	37.714	-0.238	-0.238	0.000	0.000	0.000	0.000
206	A	218	LEU	0	0.056	0.036	39.318	-0.193	-0.193	0.000	0.000	0.000	0.000
207	A	219	VAL	0	0.016	0.010	41.377	-0.046	-0.046	0.000	0.000	0.000	0.000
208	A	220	GLU	-1	-0.863	-0.928	37.308	-7.997	-7.997	0.000	0.000	0.000	0.000
209	A	221	LEU	0	0.020	0.024	35.471	-0.231	-0.231	0.000	0.000	0.000	0.000
210	A	222	ARG	1	0.800	0.857	37.598	7.085	7.085	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.790	0.869	38.710	7.986	7.986	0.000	0.000	0.000	0.000
212	A	224	THR	0	-0.063	-0.023	32.777	-0.204	-0.204	0.000	0.000	0.000	0.000
213	A	225	ILE	0	0.018	0.009	34.909	-0.198	-0.198	0.000	0.000	0.000	0.000
214	A	226	TRP	0	-0.037	-0.017	36.843	0.059	0.059	0.000	0.000	0.000	0.000
215	A	227	PRO	0	0.045	0.011	36.160	0.107	0.107	0.000	0.000	0.000	0.000
216	A	228	LEU	0	0.003	0.022	34.855	0.031	0.031	0.000	0.000	0.000	0.000
217	A	229	ARG	1	0.974	0.986	37.497	7.353	7.353	0.000	0.000	0.000	0.000
218	A	230	GLU	-1	-0.907	-0.932	40.661	-7.470	-7.470	0.000	0.000	0.000	0.000
219	A	231	VAL	0	0.004	-0.005	36.196	0.121	0.121	0.000	0.000	0.000	0.000
220	A	232	LEU	0	0.009	0.001	37.822	0.124	0.124	0.000	0.000	0.000	0.000
221	A	233	SER	0	-0.033	-0.031	40.814	0.207	0.207	0.000	0.000	0.000	0.000
222	A	234	SER	0	-0.029	-0.021	41.793	0.240	0.240	0.000	0.000	0.000	0.000
223	A	235	LEU	0	-0.009	-0.012	37.802	0.102	0.102	0.000	0.000	0.000	0.000
224	A	236	TYR	0	-0.029	-0.018	42.515	0.115	0.115	0.000	0.000	0.000	0.000
225	A	237	ARG	1	0.865	0.951	45.526	7.099	7.099	0.000	0.000	0.000	0.000
226	A	238	ASP	-1	-0.872	-0.946	45.427	-6.755	-6.755	0.000	0.000	0.000	0.000
227	A	239	VAL	0	-0.041	-0.019	42.085	0.014	0.014	0.000	0.000	0.000	0.000
228	A	240	PRO	0	-0.029	-0.011	45.494	0.043	0.043	0.000	0.000	0.000	0.000
229	A	241	PRO	0	0.046	0.027	48.216	0.042	0.042	0.000	0.000	0.000	0.000
230	A	242	LEU	0	-0.070	-0.027	45.080	0.063	0.063	0.000	0.000	0.000	0.000
231	A	243	ILE	0	-0.118	-0.061	44.370	-0.095	-0.095	0.000	0.000	0.000	0.000
232	A	244	GLU	-2	-1.931	-1.944	48.449	-12.065	-12.065	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:PRO)