FMO DATABASE

FMODB ID: ZGR2N

Calculation Name: 2HJ9-C-Xray549

Preferred Name: Autoinducer 2-binding periplasmic protein luxP

Target Type: SINGLE PROTEIN

Ligand Name: 3a-methyl-5,6-dihydro-furo[2,3-d][1,3,2]dioxaborole-2,2,6,6a-tetraol

Ligand 3-letter code: AI2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2HJ9

Chain ID: C

ChEMBL ID: CHEMBL6100

UniProt ID: P54300

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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2570284.045621
FMO2-HF: Nuclear repulsion	2484469.274788
FMO2-HF: Total energy	-85814.770832
FMO2-MP2: Total energy	-86068.391437

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(C:52:SER)

Summations of interaction energy for fragment #1(C:52:SER)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-166.682	-166.452	16.044	-8.255	-8.019	-0.079

Interaction energy analysis for fragmet #1(C:52:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.818 / q_NPA : 0.893

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	C	54	GLN	0	0.100	0.041	3.653	0.246	1.751	0.001	-0.572	-0.934	0.000
4	C	55	GLN	0	0.042	0.022	1.793	-39.750	-41.706	16.042	-7.412	-6.674	-0.078
5	C	56	THR	0	0.043	0.024	3.565	2.793	3.474	0.001	-0.271	-0.411	-0.001
6	C	57	SER	0	-0.006	-0.011	5.704	6.028	6.028	0.000	0.000	0.000	0.000
7	C	58	ALA	0	0.011	-0.007	7.604	3.133	3.133	0.000	0.000	0.000	0.000
8	C	59	LEU	0	-0.048	0.000	7.464	2.412	2.412	0.000	0.000	0.000	0.000
9	C	60	ILE	0	0.051	0.020	9.601	2.632	2.632	0.000	0.000	0.000	0.000
10	C	61	HIS	0	-0.013	-0.004	11.764	2.290	2.290	0.000	0.000	0.000	0.000
11	C	62	ASN	0	-0.018	-0.013	11.327	2.853	2.853	0.000	0.000	0.000	0.000
12	C	63	ILE	0	-0.008	0.028	12.390	1.307	1.307	0.000	0.000	0.000	0.000
13	C	64	PHE	0	0.018	0.008	15.766	1.420	1.420	0.000	0.000	0.000	0.000
14	C	65	ASP	-1	-0.836	-0.924	17.212	-16.306	-16.306	0.000	0.000	0.000	0.000
15	C	66	SER	0	-0.057	-0.046	17.633	1.089	1.089	0.000	0.000	0.000	0.000
16	C	67	HIS	0	0.040	0.032	19.975	0.484	0.484	0.000	0.000	0.000	0.000
17	C	68	PHE	0	0.050	0.006	21.633	0.814	0.814	0.000	0.000	0.000	0.000
18	C	69	ALA	0	-0.010	0.004	22.940	0.672	0.672	0.000	0.000	0.000	0.000
19	C	70	ALA	0	-0.004	0.013	24.138	0.591	0.591	0.000	0.000	0.000	0.000
20	C	71	ILE	0	0.044	0.019	26.004	0.580	0.580	0.000	0.000	0.000	0.000
21	C	72	GLN	0	-0.075	-0.045	27.258	0.095	0.095	0.000	0.000	0.000	0.000
22	C	73	ILE	0	-0.007	-0.005	26.560	0.489	0.489	0.000	0.000	0.000	0.000
23	C	74	HIS	0	0.003	-0.005	30.099	0.641	0.641	0.000	0.000	0.000	0.000
24	C	75	HIS	0	-0.018	0.003	31.959	0.112	0.112	0.000	0.000	0.000	0.000
25	C	76	ASP	-1	-0.781	-0.864	31.985	-9.493	-9.493	0.000	0.000	0.000	0.000
26	C	77	SER	0	-0.041	-0.002	34.216	0.413	0.413	0.000	0.000	0.000	0.000
27	C	78	ASN	0	0.056	0.009	35.374	0.482	0.482	0.000	0.000	0.000	0.000
28	C	79	SER	0	-0.050	-0.032	37.120	0.293	0.293	0.000	0.000	0.000	0.000
29	C	80	LYS	1	0.844	0.909	37.309	8.634	8.634	0.000	0.000	0.000	0.000
30	C	81	SER	0	-0.029	-0.010	41.596	0.264	0.264	0.000	0.000	0.000	0.000
31	C	82	GLU	-1	-0.941	-0.973	43.564	-6.567	-6.567	0.000	0.000	0.000	0.000
32	C	83	VAL	0	0.044	0.033	45.833	0.074	0.074	0.000	0.000	0.000	0.000
33	C	84	ILE	0	-0.026	-0.017	41.313	0.041	0.041	0.000	0.000	0.000	0.000
34	C	85	ARG	1	0.891	0.954	45.612	6.890	6.890	0.000	0.000	0.000	0.000
35	C	86	ASP	-1	-0.834	-0.930	47.728	-6.303	-6.303	0.000	0.000	0.000	0.000
36	C	87	PHE	0	-0.006	0.011	48.434	0.134	0.134	0.000	0.000	0.000	0.000
37	C	88	TYR	0	-0.028	-0.034	45.588	0.051	0.051	0.000	0.000	0.000	0.000
38	C	89	THR	0	-0.033	-0.010	51.431	0.117	0.117	0.000	0.000	0.000	0.000
39	C	90	ASP	-1	-0.888	-0.963	53.915	-5.776	-5.776	0.000	0.000	0.000	0.000
40	C	91	ARG	1	0.736	0.867	52.620	5.973	5.973	0.000	0.000	0.000	0.000
41	C	92	ASP	-1	-0.850	-0.913	53.105	-6.060	-6.060	0.000	0.000	0.000	0.000
42	C	93	THR	0	0.037	-0.006	50.278	-0.192	-0.192	0.000	0.000	0.000	0.000
43	C	94	ASP	-1	-0.926	-0.943	49.441	-6.261	-6.261	0.000	0.000	0.000	0.000
44	C	95	VAL	0	-0.023	-0.024	49.508	-0.158	-0.158	0.000	0.000	0.000	0.000
45	C	96	LEU	0	-0.002	0.004	44.842	-0.167	-0.167	0.000	0.000	0.000	0.000
46	C	97	ASN	0	-0.001	-0.010	45.200	-0.320	-0.320	0.000	0.000	0.000	0.000
47	C	98	PHE	0	-0.031	-0.012	44.751	-0.179	-0.179	0.000	0.000	0.000	0.000
48	C	99	PHE	0	0.021	0.010	40.872	-0.142	-0.142	0.000	0.000	0.000	0.000
49	C	100	PHE	0	0.019	-0.009	39.672	-0.222	-0.222	0.000	0.000	0.000	0.000
50	C	101	LEU	0	0.013	0.015	40.044	-0.197	-0.197	0.000	0.000	0.000	0.000
51	C	102	SER	0	-0.026	-0.011	40.908	-0.171	-0.171	0.000	0.000	0.000	0.000
52	C	103	ILE	0	-0.002	0.001	37.113	-0.165	-0.165	0.000	0.000	0.000	0.000
53	C	104	ASP	-1	-0.756	-0.847	35.803	-9.024	-9.024	0.000	0.000	0.000	0.000
54	C	105	GLN	0	-0.057	-0.019	35.656	-0.206	-0.206	0.000	0.000	0.000	0.000
55	C	106	SER	0	-0.088	-0.050	36.347	-0.023	-0.023	0.000	0.000	0.000	0.000
56	C	107	ASP	-1	-0.848	-0.918	30.063	-11.023	-11.023	0.000	0.000	0.000	0.000
57	C	108	PRO	0	0.022	0.006	31.405	-0.143	-0.143	0.000	0.000	0.000	0.000
58	C	109	SER	0	-0.059	-0.020	26.471	-0.186	-0.186	0.000	0.000	0.000	0.000
59	C	110	HIS	0	-0.108	-0.083	25.662	-1.052	-1.052	0.000	0.000	0.000	0.000
60	C	111	THR	0	-0.007	0.025	29.207	0.202	0.202	0.000	0.000	0.000	0.000
61	C	112	PRO	0	-0.093	-0.030	30.760	-0.333	-0.333	0.000	0.000	0.000	0.000
62	C	113	GLU	-1	-0.775	-0.887	29.421	-10.870	-10.870	0.000	0.000	0.000	0.000
63	C	114	PHE	0	-0.033	-0.021	33.214	0.280	0.280	0.000	0.000	0.000	0.000
64	C	115	ARG	1	0.771	0.849	35.613	8.421	8.421	0.000	0.000	0.000	0.000
65	C	116	PHE	0	-0.001	-0.003	38.107	0.165	0.165	0.000	0.000	0.000	0.000
66	C	117	LEU	0	-0.009	0.011	40.905	-0.171	-0.171	0.000	0.000	0.000	0.000
67	C	118	THR	0	0.002	-0.007	43.063	0.035	0.035	0.000	0.000	0.000	0.000
68	C	119	ASP	-1	-0.721	-0.831	45.452	-6.429	-6.429	0.000	0.000	0.000	0.000
69	C	120	HIS	0	-0.034	-0.040	46.513	-0.200	-0.200	0.000	0.000	0.000	0.000
70	C	121	LYS	1	0.779	0.875	48.538	6.203	6.203	0.000	0.000	0.000	0.000
71	C	122	GLY	0	0.043	0.015	46.895	-0.019	-0.019	0.000	0.000	0.000	0.000
72	C	123	ILE	0	-0.013	-0.005	43.410	-0.006	-0.006	0.000	0.000	0.000	0.000
73	C	124	ILE	0	-0.071	-0.029	46.737	0.162	0.162	0.000	0.000	0.000	0.000
74	C	125	TRP	0	0.006	0.003	41.678	0.025	0.025	0.000	0.000	0.000	0.000
75	C	126	ASP	-1	-0.864	-0.946	42.579	-7.485	-7.485	0.000	0.000	0.000	0.000
76	C	127	ASP	-1	-0.756	-0.879	38.776	-8.222	-8.222	0.000	0.000	0.000	0.000
77	C	128	GLY	0	-0.015	0.009	42.464	0.024	0.024	0.000	0.000	0.000	0.000
78	C	129	ASN	0	-0.047	-0.037	37.773	0.062	0.062	0.000	0.000	0.000	0.000
79	C	130	ALA	0	-0.005	-0.010	38.097	-0.139	-0.139	0.000	0.000	0.000	0.000
80	C	131	HIS	0	0.008	0.004	38.948	-0.166	-0.166	0.000	0.000	0.000	0.000
81	C	132	PHE	0	-0.043	-0.004	34.857	0.021	0.021	0.000	0.000	0.000	0.000
82	C	133	TYR	0	0.024	0.003	32.819	-0.079	-0.079	0.000	0.000	0.000	0.000
83	C	134	GLY	0	-0.006	-0.011	36.469	-0.169	-0.169	0.000	0.000	0.000	0.000
84	C	135	VAL	0	-0.055	-0.035	36.532	0.107	0.107	0.000	0.000	0.000	0.000
85	C	136	ASN	0	0.047	0.024	39.735	0.064	0.064	0.000	0.000	0.000	0.000
86	C	137	ASP	-1	-0.791	-0.912	42.937	-7.020	-7.020	0.000	0.000	0.000	0.000
87	C	138	LEU	0	-0.006	-0.001	44.741	-0.052	-0.052	0.000	0.000	0.000	0.000
88	C	139	ILE	0	-0.050	-0.009	38.813	-0.097	-0.097	0.000	0.000	0.000	0.000
89	C	140	LEU	0	0.056	0.043	39.471	-0.232	-0.232	0.000	0.000	0.000	0.000
90	C	141	ASP	-1	-0.843	-0.926	41.148	-7.184	-7.184	0.000	0.000	0.000	0.000
91	C	142	SER	0	-0.169	-0.097	39.947	-0.119	-0.119	0.000	0.000	0.000	0.000
92	C	143	LEU	0	-0.036	-0.027	35.268	-0.202	-0.202	0.000	0.000	0.000	0.000
93	C	144	ALA	0	0.018	0.004	37.981	-0.154	-0.154	0.000	0.000	0.000	0.000
94	C	145	ASN	0	-0.033	-0.020	40.311	0.024	0.024	0.000	0.000	0.000	0.000
95	C	146	ARG	1	0.884	0.963	34.278	9.037	9.037	0.000	0.000	0.000	0.000
96	C	147	VAL	0	-0.011	0.001	34.185	-0.173	-0.173	0.000	0.000	0.000	0.000
97	C	148	SER	0	0.027	0.011	36.481	0.096	0.096	0.000	0.000	0.000	0.000
98	C	149	PHE	0	-0.040	-0.028	35.167	0.243	0.243	0.000	0.000	0.000	0.000
99	C	150	SER	0	0.056	0.012	35.824	-0.075	-0.075	0.000	0.000	0.000	0.000
100	C	151	ASN	0	-0.017	-0.009	32.640	-0.079	-0.079	0.000	0.000	0.000	0.000
101	C	152	ASN	0	-0.011	0.001	29.703	-0.474	-0.474	0.000	0.000	0.000	0.000
102	C	153	TRP	0	-0.002	-0.005	25.877	0.309	0.309	0.000	0.000	0.000	0.000
103	C	154	TYR	0	0.003	0.005	28.136	-0.193	-0.193	0.000	0.000	0.000	0.000
104	C	155	TYR	0	-0.033	-0.050	26.148	-0.131	-0.131	0.000	0.000	0.000	0.000
105	C	156	ILE	0	-0.045	-0.028	28.271	0.356	0.356	0.000	0.000	0.000	0.000
106	C	157	ASN	0	-0.053	-0.032	29.426	0.071	0.071	0.000	0.000	0.000	0.000
107	C	158	VAL	0	0.012	0.004	31.636	0.284	0.284	0.000	0.000	0.000	0.000
108	C	159	MET	0	-0.029	-0.009	34.743	-0.234	-0.234	0.000	0.000	0.000	0.000
109	C	160	THR	0	0.026	0.007	36.631	0.192	0.192	0.000	0.000	0.000	0.000
110	C	161	SER	0	-0.019	-0.019	39.027	-0.077	-0.077	0.000	0.000	0.000	0.000
111	C	162	ILE	0	-0.004	0.008	37.150	0.087	0.087	0.000	0.000	0.000	0.000
112	C	163	GLY	0	0.030	0.021	35.310	-0.282	-0.282	0.000	0.000	0.000	0.000
113	C	164	SER	0	-0.017	-0.010	32.213	0.021	0.021	0.000	0.000	0.000	0.000
114	C	165	ARG	1	0.828	0.929	31.616	9.341	9.341	0.000	0.000	0.000	0.000
115	C	166	HIS	1	0.819	0.882	27.370	11.173	11.173	0.000	0.000	0.000	0.000
116	C	167	MET	0	-0.001	0.005	28.736	-0.058	-0.058	0.000	0.000	0.000	0.000
117	C	168	LEU	0	0.006	0.017	24.121	-0.168	-0.168	0.000	0.000	0.000	0.000
118	C	169	VAL	0	-0.004	-0.002	28.410	0.210	0.210	0.000	0.000	0.000	0.000
119	C	170	ARG	1	0.787	0.880	29.855	9.987	9.987	0.000	0.000	0.000	0.000
120	C	171	ARG	1	0.883	0.959	32.961	8.315	8.315	0.000	0.000	0.000	0.000
121	C	172	VAL	0	-0.001	0.000	35.130	-0.173	-0.173	0.000	0.000	0.000	0.000
122	C	173	PRO	0	-0.050	-0.016	37.584	0.153	0.153	0.000	0.000	0.000	0.000
123	C	174	ILE	0	0.011	0.007	41.133	-0.124	-0.124	0.000	0.000	0.000	0.000
124	C	175	LEU	0	-0.023	-0.018	42.614	0.112	0.112	0.000	0.000	0.000	0.000
125	C	176	ASP	-1	-0.721	-0.830	45.560	-6.272	-6.272	0.000	0.000	0.000	0.000
126	C	177	PRO	0	-0.076	-0.059	46.104	0.014	0.014	0.000	0.000	0.000	0.000
127	C	178	SER	0	-0.099	-0.057	48.258	0.071	0.071	0.000	0.000	0.000	0.000
128	C	179	THR	0	-0.018	-0.017	51.386	0.052	0.052	0.000	0.000	0.000	0.000
129	C	180	GLY	0	-0.036	-0.011	47.919	0.016	0.016	0.000	0.000	0.000	0.000
130	C	181	GLU	-1	-0.958	-0.973	47.949	-6.247	-6.247	0.000	0.000	0.000	0.000
131	C	182	VAL	0	-0.042	-0.029	44.390	-0.127	-0.127	0.000	0.000	0.000	0.000
132	C	183	LEU	0	0.024	0.026	46.856	0.080	0.080	0.000	0.000	0.000	0.000
133	C	184	GLY	0	0.011	0.003	45.997	0.110	0.110	0.000	0.000	0.000	0.000
134	C	185	PHE	0	-0.063	-0.020	40.559	-0.171	-0.171	0.000	0.000	0.000	0.000
135	C	186	SER	0	0.065	0.043	39.250	0.017	0.017	0.000	0.000	0.000	0.000
136	C	187	PHE	0	-0.007	-0.022	37.013	-0.266	-0.266	0.000	0.000	0.000	0.000
137	C	188	ASN	0	0.057	0.024	32.562	0.338	0.338	0.000	0.000	0.000	0.000
138	C	189	ALA	0	-0.023	-0.015	32.425	-0.206	-0.206	0.000	0.000	0.000	0.000
139	C	190	VAL	0	0.031	0.018	26.565	0.065	0.065	0.000	0.000	0.000	0.000
140	C	191	VAL	0	-0.045	-0.026	29.230	-0.082	-0.082	0.000	0.000	0.000	0.000
141	C	192	LEU	0	0.009	-0.001	23.531	-0.337	-0.337	0.000	0.000	0.000	0.000
142	C	193	ASP	-1	-0.795	-0.881	25.575	-11.423	-11.423	0.000	0.000	0.000	0.000
143	C	194	ASN	0	-0.042	-0.044	26.352	0.071	0.071	0.000	0.000	0.000	0.000
144	C	195	ASN	0	-0.020	-0.001	24.736	-0.158	-0.158	0.000	0.000	0.000	0.000
145	C	196	PHE	0	0.048	0.009	23.943	-0.622	-0.622	0.000	0.000	0.000	0.000
146	C	197	ALA	0	0.027	0.021	23.313	-0.536	-0.536	0.000	0.000	0.000	0.000
147	C	198	LEU	0	-0.003	0.005	20.181	-0.550	-0.550	0.000	0.000	0.000	0.000
148	C	199	MET	0	-0.064	-0.025	18.520	-1.052	-1.052	0.000	0.000	0.000	0.000
149	C	200	GLU	-1	-0.818	-0.932	18.395	-16.536	-16.536	0.000	0.000	0.000	0.000
150	C	201	LYS	1	0.893	0.966	18.588	14.140	14.140	0.000	0.000	0.000	0.000
151	C	202	LEU	0	-0.016	-0.017	15.368	-1.112	-1.112	0.000	0.000	0.000	0.000
152	C	203	LYS	1	0.858	0.962	13.907	14.984	14.984	0.000	0.000	0.000	0.000
153	C	204	SER	0	0.010	0.003	14.056	-1.188	-1.188	0.000	0.000	0.000	0.000
154	C	205	GLU	-1	-0.962	-0.989	14.686	-18.227	-18.227	0.000	0.000	0.000	0.000
155	C	206	SER	0	-0.069	-0.074	9.833	-1.804	-1.804	0.000	0.000	0.000	0.000
156	C	207	ASN	0	-0.088	-0.038	9.528	-2.030	-2.030	0.000	0.000	0.000	0.000
157	C	208	VAL	0	-0.026	-0.004	8.618	-1.832	-1.832	0.000	0.000	0.000	0.000
158	C	209	ASP	0	-0.062	-0.064	10.941	2.341	2.341	0.000	0.000	0.000	0.000
159	C	210	ASN	0	0.019	0.023	13.349	1.849	1.849	0.000	0.000	0.000	0.000
160	C	211	VAL	0	0.043	0.015	13.607	-1.825	-1.825	0.000	0.000	0.000	0.000
161	C	212	VAL	0	-0.023	-0.024	15.908	1.422	1.422	0.000	0.000	0.000	0.000
162	C	213	LEU	0	0.004	0.021	17.506	-0.914	-0.914	0.000	0.000	0.000	0.000
163	C	214	VAL	0	-0.022	-0.023	19.383	0.892	0.892	0.000	0.000	0.000	0.000
164	C	215	ALA	0	0.043	0.033	21.790	-0.307	-0.307	0.000	0.000	0.000	0.000
165	C	216	ASN	0	-0.020	-0.024	23.335	0.082	0.082	0.000	0.000	0.000	0.000
166	C	217	SER	0	-0.008	-0.015	21.754	-0.510	-0.510	0.000	0.000	0.000	0.000
167	C	218	VAL	0	-0.044	-0.010	23.285	0.282	0.282	0.000	0.000	0.000	0.000
168	C	219	PRO	0	-0.021	-0.013	22.855	-0.290	-0.290	0.000	0.000	0.000	0.000
169	C	220	LEU	0	-0.020	-0.009	23.591	0.617	0.617	0.000	0.000	0.000	0.000
170	C	221	ALA	0	0.052	0.032	22.775	0.501	0.501	0.000	0.000	0.000	0.000
171	C	222	ASN	0	-0.049	-0.040	20.381	-0.725	-0.725	0.000	0.000	0.000	0.000
172	C	223	SER	0	0.065	0.033	18.199	0.179	0.179	0.000	0.000	0.000	0.000
173	C	224	LEU	0	-0.087	-0.037	19.228	-0.347	-0.347	0.000	0.000	0.000	0.000
174	C	225	ILE	0	-0.020	-0.004	21.185	0.557	0.557	0.000	0.000	0.000	0.000
175	C	226	GLY	0	-0.070	-0.038	23.482	0.650	0.650	0.000	0.000	0.000	0.000
176	C	227	ASP	-1	-0.958	-0.981	22.933	-13.133	-13.133	0.000	0.000	0.000	0.000
177	C	228	GLU	-1	-0.769	-0.863	18.993	-15.037	-15.037	0.000	0.000	0.000	0.000
178	C	229	PRO	0	-0.066	-0.052	18.630	0.366	0.366	0.000	0.000	0.000	0.000
179	C	230	TYR	0	-0.002	0.021	15.405	0.375	0.375	0.000	0.000	0.000	0.000
180	C	231	ASN	0	0.068	0.024	20.560	-0.178	-0.178	0.000	0.000	0.000	0.000
181	C	232	VAL	0	0.070	0.008	20.929	-0.570	-0.570	0.000	0.000	0.000	0.000
182	C	233	ALA	0	-0.026	-0.011	21.428	-0.309	-0.309	0.000	0.000	0.000	0.000
183	C	234	ASP	-1	-0.783	-0.871	20.284	-13.666	-13.666	0.000	0.000	0.000	0.000
184	C	235	VAL	0	0.079	0.049	15.822	-0.452	-0.452	0.000	0.000	0.000	0.000
185	C	236	LEU	0	-0.014	0.006	17.333	-0.689	-0.689	0.000	0.000	0.000	0.000
186	C	237	GLN	0	0.064	0.045	19.421	-0.467	-0.467	0.000	0.000	0.000	0.000
187	C	238	ARG	1	1.008	1.006	18.378	15.441	15.441	0.000	0.000	0.000	0.000
188	C	239	LYS	1	0.784	0.852	21.831	12.563	12.563	0.000	0.000	0.000	0.000
189	C	240	SER	0	0.008	0.048	21.064	0.476	0.476	0.000	0.000	0.000	0.000
190	C	241	SER	0	-0.029	-0.038	23.627	0.053	0.053	0.000	0.000	0.000	0.000
191	C	242	ASP	-1	-0.727	-0.882	18.593	-16.144	-16.144	0.000	0.000	0.000	0.000
192	C	243	LYS	1	0.758	0.884	16.413	17.111	17.111	0.000	0.000	0.000	0.000
193	C	244	ARG	1	0.721	0.837	18.567	13.775	13.775	0.000	0.000	0.000	0.000
194	C	245	LEU	0	0.017	0.004	16.018	-0.921	-0.921	0.000	0.000	0.000	0.000
195	C	246	ASP	-1	-0.644	-0.804	14.132	-20.508	-20.508	0.000	0.000	0.000	0.000
196	C	247	LYS	1	0.835	0.914	12.514	18.060	18.060	0.000	0.000	0.000	0.000
197	C	248	LEU	0	-0.134	-0.064	11.141	-0.703	-0.703	0.000	0.000	0.000	0.000
198	C	249	LEU	0	-0.047	-0.011	7.419	-3.714	-3.714	0.000	0.000	0.000	0.000
199	C	250	VAL	0	-0.023	0.007	8.168	-3.047	-3.047	0.000	0.000	0.000	0.000
200	C	251	ILE	0	-0.090	-0.050	5.110	-6.287	-6.287	0.000	0.000	0.000	0.000
201	C	252	GLU	-1	-0.868	-0.917	9.570	-17.402	-17.402	0.000	0.000	0.000	0.000
202	C	253	THR	0	-0.024	-0.011	10.931	-3.109	-3.109	0.000	0.000	0.000	0.000
203	C	254	PRO	0	0.020	0.013	13.010	1.094	1.094	0.000	0.000	0.000	0.000
204	C	255	ILE	0	0.008	0.015	15.750	-0.696	-0.696	0.000	0.000	0.000	0.000
205	C	256	VAL	0	-0.037	-0.009	17.302	1.052	1.052	0.000	0.000	0.000	0.000
206	C	257	VAL	0	0.028	0.004	19.878	-0.089	-0.089	0.000	0.000	0.000	0.000
207	C	258	ASN	0	-0.026	-0.014	23.201	0.269	0.269	0.000	0.000	0.000	0.000
208	C	259	ALA	0	-0.003	-0.008	21.636	0.331	0.331	0.000	0.000	0.000	0.000
209	C	260	VAL	0	-0.007	0.008	22.313	-0.109	-0.109	0.000	0.000	0.000	0.000
210	C	261	THR	0	-0.026	-0.016	18.858	-0.250	-0.250	0.000	0.000	0.000	0.000
211	C	262	THR	0	-0.030	-0.013	21.265	0.736	0.736	0.000	0.000	0.000	0.000
212	C	263	GLU	-1	-0.805	-0.877	22.055	-11.859	-11.859	0.000	0.000	0.000	0.000
213	C	264	LEU	0	-0.009	0.001	21.257	-0.045	-0.045	0.000	0.000	0.000	0.000
214	C	265	CYS	0	-0.021	-0.005	16.788	-0.523	-0.523	0.000	0.000	0.000	0.000
215	C	266	LEU	0	0.034	0.019	14.323	0.835	0.835	0.000	0.000	0.000	0.000
216	C	267	LEU	0	-0.049	-0.023	13.729	-1.259	-1.259	0.000	0.000	0.000	0.000
217	C	268	THR	0	0.020	0.013	9.720	0.102	0.102	0.000	0.000	0.000	0.000
218	C	269	VAL	0	-0.052	-0.042	11.509	-0.461	-0.461	0.000	0.000	0.000	0.000
219	C	270	GLN	-1	-0.807	-0.885	5.000	-29.482	-29.482	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:52:SER)