FMO DATABASE

FMODB ID: LQZK9

Calculation Name: 2F3L-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F3L

Chain ID: A

ChEMBL ID:

UniProt ID: B1WVN5

Base Structure: X-ray

Registration Date: 2025-07-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1106543.03818
FMO2-HF: Nuclear repulsion	1056757.981993
FMO2-HF: Total energy	-49785.056188
FMO2-MP2: Total energy	-49928.954328

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:7:ALA)

Summations of interaction energy for fragment #1(A:7:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-4.904	-1.948	0.269	-0.961	-2.261	0.004

Interaction energy analysis for fragmet #1(A:7:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.157 / q_NPA : 0.015

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].
4	A	8	SER	0	-0.071	0.025	4.422	0.001	0.244	0.001	-0.111	-0.132	0.000
5	A	9	TYR	0	0.001	-0.099	3.870	-0.907	1.269	-0.014	-1.280	-0.882	0.004
6	A	9	TYR	0	-0.091	0.091	3.278	0.083	-0.370	0.043	0.692	-0.281	0.000
7	A	10	GLU	0	0.130	-0.098	6.946	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.956	-0.804	7.952	-1.004	-1.004	0.000	0.000	0.000	0.000
9	A	11	ASP	0	0.043	-0.087	10.222	0.084	0.084	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.963	-0.841	14.088	-0.561	-0.561	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.045	-0.113	11.150	0.184	0.184	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.073	0.094	9.421	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	13	LYS	0	0.077	-0.079	12.548	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	13	LYS	1	0.755	0.972	16.144	0.549	0.549	0.000	0.000	0.000	0.000
15	A	14	LEU	0	0.007	-0.098	11.932	0.134	0.134	0.000	0.000	0.000	0.000
16	A	14	LEU	0	-0.048	0.090	8.858	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	15	ILE	0	0.131	-0.099	13.419	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	15	ILE	0	-0.137	0.075	16.582	0.019	0.019	0.000	0.000	0.000	0.000
19	A	16	GLY	0	-0.022	-0.111	16.802	0.047	0.047	0.000	0.000	0.000	0.000
20	A	17	GLU	0	0.064	0.016	12.905	0.107	0.107	0.000	0.000	0.000	0.000
21	A	17	GLU	-1	-0.965	-0.845	11.155	-0.728	-0.728	0.000	0.000	0.000	0.000
22	A	18	ASP	0	0.034	-0.097	13.552	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	18	ASP	-1	-0.843	-0.775	14.638	-0.492	-0.492	0.000	0.000	0.000	0.000
24	A	19	PHE	0	-0.010	-0.128	9.975	0.076	0.076	0.000	0.000	0.000	0.000
25	A	19	PHE	0	-0.051	0.100	6.566	-0.167	-0.167	0.000	0.000	0.000	0.000
26	A	20	SER	0	0.065	-0.098	10.915	-0.078	-0.078	0.000	0.000	0.000	0.000
27	A	20	SER	0	-0.071	0.064	15.346	0.048	0.048	0.000	0.000	0.000	0.000
28	A	21	GLY	0	-0.008	-0.110	13.476	0.046	0.046	0.000	0.000	0.000	0.000
29	A	22	LYS	0	0.031	-0.002	9.830	0.199	0.199	0.000	0.000	0.000	0.000
30	A	22	LYS	1	0.693	0.963	8.914	0.560	0.560	0.000	0.000	0.000	0.000
31	A	23	SER	0	0.029	-0.087	8.642	-0.255	-0.255	0.000	0.000	0.000	0.000
32	A	23	SER	0	-0.036	0.064	8.476	0.184	0.184	0.000	0.000	0.000	0.000
33	A	24	LEU	0	-0.037	-0.123	4.953	0.363	0.414	-0.002	-0.004	-0.045	0.000
34	A	24	LEU	0	-0.077	0.087	4.058	-0.471	-0.405	0.003	-0.019	-0.050	0.000
35	A	25	THR	0	0.101	-0.058	5.544	-0.868	-0.868	0.000	0.000	0.000	0.000
36	A	25	THR	0	-0.031	0.057	6.402	0.016	0.016	0.000	0.000	0.000	0.000
37	A	26	TYR	0	-0.018	-0.081	4.170	0.165	0.296	-0.001	-0.031	-0.098	0.000
38	A	26	TYR	0	-0.129	0.056	4.960	0.188	0.188	0.000	0.000	0.000	0.000
39	A	27	ALA	0	0.161	-0.082	2.581	-0.949	-0.450	0.217	-0.346	-0.370	0.000
40	A	27	ALA	0	-0.063	0.101	3.409	-0.151	-0.302	0.015	0.266	-0.130	0.000
41	A	28	GLN	0	0.039	-0.103	3.512	1.540	1.934	0.007	-0.128	-0.273	0.000
42	A	28	GLN	0	-0.088	0.091	5.046	0.596	0.596	0.000	0.000	0.000	0.000
43	A	29	PHE	0	0.029	-0.100	5.989	-0.848	-0.848	0.000	0.000	0.000	0.000
44	A	29	PHE	0	-0.077	0.094	6.132	-0.201	-0.201	0.000	0.000	0.000	0.000
45	A	30	THR	0	0.080	-0.045	8.754	0.338	0.338	0.000	0.000	0.000	0.000
46	A	30	THR	0	-0.016	0.060	10.487	0.035	0.035	0.000	0.000	0.000	0.000
47	A	31	ASN	0	0.108	-0.032	11.496	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	31	ASN	0	-0.177	0.013	14.749	0.039	0.039	0.000	0.000	0.000	0.000
49	A	32	ALA	0	0.137	-0.093	11.204	0.159	0.159	0.000	0.000	0.000	0.000
50	A	32	ALA	0	-0.086	0.095	10.714	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	33	ASP	0	0.095	-0.086	12.690	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	33	ASP	-1	-0.891	-0.780	15.829	-0.609	-0.609	0.000	0.000	0.000	0.000
53	A	34	LEU	0	-0.005	-0.110	12.913	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	34	LEU	0	-0.040	0.086	10.011	-0.059	-0.059	0.000	0.000	0.000	0.000
55	A	35	THR	0	0.117	-0.053	13.928	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	35	THR	0	-0.116	0.018	18.298	0.024	0.024	0.000	0.000	0.000	0.000
57	A	36	ASP	0	0.046	-0.082	17.342	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	36	ASP	-1	-0.992	-0.868	19.587	-0.421	-0.421	0.000	0.000	0.000	0.000
59	A	37	SER	0	0.018	-0.098	13.889	0.079	0.079	0.000	0.000	0.000	0.000
60	A	37	SER	0	0.017	0.065	13.201	-0.096	-0.096	0.000	0.000	0.000	0.000
61	A	38	ASN	0	0.064	-0.054	14.677	0.024	0.024	0.000	0.000	0.000	0.000
62	A	38	ASN	0	-0.078	0.090	15.768	0.017	0.017	0.000	0.000	0.000	0.000
63	A	39	PHE	0	-0.004	-0.115	12.804	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	39	PHE	0	-0.058	0.091	8.324	-0.042	-0.042	0.000	0.000	0.000	0.000
65	A	40	SER	0	0.135	-0.041	13.508	-0.020	-0.020	0.000	0.000	0.000	0.000
66	A	40	SER	0	-0.078	0.050	17.654	0.026	0.026	0.000	0.000	0.000	0.000
67	A	41	GLU	0	0.033	-0.094	15.664	-0.032	-0.032	0.000	0.000	0.000	0.000
68	A	41	GLU	-1	-0.926	-0.828	17.392	-0.246	-0.246	0.000	0.000	0.000	0.000
69	A	42	ALA	0	0.126	-0.097	11.759	0.134	0.134	0.000	0.000	0.000	0.000
70	A	42	ALA	0	-0.059	0.104	10.708	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	43	ASP	0	0.077	-0.086	10.959	0.005	0.005	0.000	0.000	0.000	0.000
72	A	43	ASP	-1	-0.913	-0.792	10.178	-0.228	-0.228	0.000	0.000	0.000	0.000
73	A	44	LEU	0	0.025	-0.096	8.324	-0.241	-0.241	0.000	0.000	0.000	0.000
74	A	44	LEU	0	-0.104	0.086	7.581	-0.082	-0.082	0.000	0.000	0.000	0.000
75	A	45	ARG	0	0.164	-0.081	9.398	-0.114	-0.114	0.000	0.000	0.000	0.000
76	A	45	ARG	1	0.642	0.941	10.639	0.245	0.245	0.000	0.000	0.000	0.000
77	A	46	GLY	0	-0.036	-0.122	8.581	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	47	ALA	0	0.071	-0.003	7.006	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	47	ALA	0	-0.045	0.114	7.442	-0.036	-0.036	0.000	0.000	0.000	0.000
80	A	48	VAL	0	0.029	-0.124	7.618	0.407	0.407	0.000	0.000	0.000	0.000
81	A	48	VAL	0	-0.085	0.101	8.224	0.044	0.044	0.000	0.000	0.000	0.000
82	A	49	PHE	0	0.046	-0.100	9.159	-0.441	-0.441	0.000	0.000	0.000	0.000
83	A	49	PHE	0	-0.067	0.100	10.216	-0.030	-0.030	0.000	0.000	0.000	0.000
84	A	50	ASN	0	0.145	-0.075	11.921	0.198	0.198	0.000	0.000	0.000	0.000
85	A	50	ASN	0	-0.156	0.052	12.566	0.108	0.108	0.000	0.000	0.000	0.000
86	A	51	GLY	0	0.013	-0.103	14.163	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	52	SER	0	-0.015	0.033	13.592	0.075	0.075	0.000	0.000	0.000	0.000
88	A	52	SER	0	-0.047	0.052	12.243	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	53	ALA	0	0.161	-0.083	15.051	0.058	0.058	0.000	0.000	0.000	0.000
90	A	53	ALA	0	-0.111	0.089	17.311	0.021	0.021	0.000	0.000	0.000	0.000
91	A	54	LEU	0	-0.004	-0.107	15.792	-0.033	-0.033	0.000	0.000	0.000	0.000
92	A	54	LEU	0	-0.044	0.099	12.948	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	55	ILE	0	0.103	-0.100	16.416	0.034	0.034	0.000	0.000	0.000	0.000
94	A	55	ILE	0	-0.102	0.081	19.586	0.012	0.012	0.000	0.000	0.000	0.000
95	A	56	GLY	0	0.046	-0.079	19.678	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	57	ALA	0	0.099	0.026	16.678	0.054	0.054	0.000	0.000	0.000	0.000
97	A	57	ALA	0	-0.083	0.097	15.860	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	58	ASP	0	0.063	-0.104	17.554	0.033	0.033	0.000	0.000	0.000	0.000
99	A	58	ASP	-1	-0.915	-0.825	18.008	-0.432	-0.432	0.000	0.000	0.000	0.000
100	A	59	LEU	0	-0.019	-0.114	15.942	-0.090	-0.090	0.000	0.000	0.000	0.000
101	A	59	LEU	0	-0.063	0.082	13.838	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	60	HIS	0	0.171	-0.062	16.781	0.005	0.005	0.000	0.000	0.000	0.000
103	A	60	HIS	0	-0.108	0.083	20.298	0.030	0.030	0.000	0.000	0.000	0.000
104	A	61	GLY	0	-0.021	-0.113	18.792	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	62	ALA	0	0.086	0.013	15.125	0.074	0.074	0.000	0.000	0.000	0.000
106	A	62	ALA	0	-0.069	0.109	14.095	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	63	ASP	0	0.091	-0.086	14.277	0.024	0.024	0.000	0.000	0.000	0.000
108	A	63	ASP	-1	-0.885	-0.775	14.271	-0.295	-0.295	0.000	0.000	0.000	0.000
109	A	64	LEU	0	-0.013	-0.126	12.550	-0.085	-0.085	0.000	0.000	0.000	0.000
110	A	64	LEU	0	-0.047	0.097	12.727	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	65	THR	0	0.117	-0.055	13.634	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	65	THR	0	-0.113	0.027	15.151	0.022	0.022	0.000	0.000	0.000	0.000
113	A	66	ASN	0	-0.008	-0.098	13.316	-0.051	-0.051	0.000	0.000	0.000	0.000
114	A	66	ASN	0	-0.123	0.045	13.824	0.036	0.036	0.000	0.000	0.000	0.000
115	A	67	GLY	0	0.067	-0.073	11.750	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	68	LEU	0	0.051	-0.019	11.921	0.142	0.142	0.000	0.000	0.000	0.000
117	A	68	LEU	0	-0.078	0.096	12.067	0.014	0.014	0.000	0.000	0.000	0.000
118	A	69	ALA	0	0.101	-0.099	12.715	-0.195	-0.195	0.000	0.000	0.000	0.000
119	A	69	ALA	0	-0.068	0.099	15.061	0.005	0.005	0.000	0.000	0.000	0.000
120	A	70	TYR	0	0.085	-0.093	15.250	0.099	0.099	0.000	0.000	0.000	0.000
121	A	70	TYR	0	-0.086	0.087	16.453	0.040	0.040	0.000	0.000	0.000	0.000
122	A	71	LEU	0	0.026	-0.052	16.969	-0.078	-0.078	0.000	0.000	0.000	0.000
123	A	71	LEU	0	-0.110	0.063	18.867	0.015	0.015	0.000	0.000	0.000	0.000
124	A	72	THR	0	0.075	-0.056	16.864	0.003	0.003	0.000	0.000	0.000	0.000
125	A	72	THR	0	-0.042	0.059	15.382	-0.060	-0.060	0.000	0.000	0.000	0.000
126	A	73	SER	0	0.087	-0.071	17.785	0.071	0.071	0.000	0.000	0.000	0.000
127	A	73	SER	0	-0.065	0.050	19.476	0.021	0.021	0.000	0.000	0.000	0.000
128	A	74	PHE	0	0.014	-0.086	18.257	-0.068	-0.068	0.000	0.000	0.000	0.000
129	A	74	PHE	0	-0.027	0.097	15.205	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	75	LYS	0	0.125	-0.076	19.735	0.030	0.030	0.000	0.000	0.000	0.000
131	A	75	LYS	1	0.757	0.995	22.916	0.345	0.345	0.000	0.000	0.000	0.000
132	A	76	GLY	0	0.018	-0.104	22.576	-0.016	-0.016	0.000	0.000	0.000	0.000
133	A	77	ALA	0	0.087	0.032	19.984	0.029	0.029	0.000	0.000	0.000	0.000
134	A	77	ALA	0	-0.056	0.100	19.180	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	78	ASP	0	0.029	-0.114	20.330	0.045	0.045	0.000	0.000	0.000	0.000
136	A	78	ASP	-1	-0.827	-0.753	20.966	-0.327	-0.327	0.000	0.000	0.000	0.000
137	A	79	LEU	0	0.027	-0.094	19.620	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	79	LEU	0	-0.047	0.098	17.634	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	80	THR	0	0.087	-0.057	20.930	0.011	0.011	0.000	0.000	0.000	0.000
140	A	80	THR	0	-0.122	0.019	23.867	0.010	0.010	0.000	0.000	0.000	0.000
141	A	81	ASN	0	0.048	-0.062	22.185	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	81	ASN	0	-0.116	0.034	23.069	0.016	0.016	0.000	0.000	0.000	0.000
143	A	82	ALA	0	0.146	-0.089	19.256	0.034	0.034	0.000	0.000	0.000	0.000
144	A	82	ALA	0	-0.057	0.117	18.211	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	83	VAL	0	0.035	-0.121	18.117	0.033	0.033	0.000	0.000	0.000	0.000
146	A	83	VAL	0	-0.068	0.111	17.896	0.007	0.007	0.000	0.000	0.000	0.000
147	A	84	LEU	0	0.013	-0.108	16.945	-0.065	-0.065	0.000	0.000	0.000	0.000
148	A	84	LEU	0	-0.080	0.084	17.786	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	85	THR	0	0.141	-0.051	18.279	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	85	THR	0	-0.038	0.071	19.179	0.003	0.003	0.000	0.000	0.000	0.000
151	A	86	GLU	0	0.006	-0.104	17.980	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	86	GLU	-1	-0.970	-0.856	18.723	-0.154	-0.154	0.000	0.000	0.000	0.000
153	A	87	ALA	0	0.147	-0.085	16.554	0.008	0.008	0.000	0.000	0.000	0.000
154	A	87	ALA	0	-0.075	0.111	16.505	-0.010	-0.010	0.000	0.000	0.000	0.000
155	A	88	ILE	0	0.036	-0.114	16.589	0.047	0.047	0.000	0.000	0.000	0.000
156	A	88	ILE	0	-0.128	0.083	17.345	0.010	0.010	0.000	0.000	0.000	0.000
157	A	89	MET	0	0.034	-0.096	16.998	-0.065	-0.065	0.000	0.000	0.000	0.000
158	A	89	MET	0	-0.088	0.096	16.561	-0.030	-0.030	0.000	0.000	0.000	0.000
159	A	90	MET	0	0.186	-0.070	18.876	0.023	0.023	0.000	0.000	0.000	0.000
160	A	90	MET	0	-0.104	0.080	21.393	0.018	0.018	0.000	0.000	0.000	0.000
161	A	91	ARG	0	0.039	-0.073	20.286	-0.043	-0.043	0.000	0.000	0.000	0.000
162	A	91	ARG	1	0.805	1.019	21.396	0.299	0.299	0.000	0.000	0.000	0.000
163	A	92	THR	0	0.043	-0.099	19.874	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	92	THR	0	-0.056	0.063	18.304	-0.038	-0.038	0.000	0.000	0.000	0.000
165	A	93	LYS	0	0.089	-0.071	21.113	0.035	0.035	0.000	0.000	0.000	0.000
166	A	93	LYS	1	0.727	0.999	22.541	0.311	0.311	0.000	0.000	0.000	0.000
167	A	94	PHE	0	0.047	-0.098	21.932	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	94	PHE	0	-0.036	0.095	19.460	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	95	ASP	0	0.094	-0.085	24.039	0.021	0.021	0.000	0.000	0.000	0.000
170	A	95	ASP	-1	-0.864	-0.823	26.931	-0.304	-0.304	0.000	0.000	0.000	0.000
171	A	96	ASP	0	0.052	-0.080	25.811	-0.027	-0.027	0.000	0.000	0.000	0.000
172	A	96	ASP	-1	-0.990	-0.867	27.234	-0.263	-0.263	0.000	0.000	0.000	0.000
173	A	97	ALA	0	0.121	-0.104	23.804	0.013	0.013	0.000	0.000	0.000	0.000
174	A	97	ALA	0	-0.060	0.115	23.019	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	98	LYS	0	0.028	-0.116	24.478	0.030	0.030	0.000	0.000	0.000	0.000
176	A	98	LYS	1	0.831	1.034	24.701	0.305	0.305	0.000	0.000	0.000	0.000
177	A	99	ILE	0	0.006	-0.091	23.989	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	99	ILE	0	-0.044	0.105	23.947	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	100	THR	0	0.122	-0.070	25.711	0.002	0.002	0.000	0.000	0.000	0.000
180	A	100	THR	0	-0.102	0.034	28.356	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	101	GLY	0	0.022	-0.089	26.580	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	102	ALA	0	0.109	0.011	23.140	0.006	0.006	0.000	0.000	0.000	0.000
183	A	102	ALA	0	-0.057	0.114	22.650	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	103	ASP	0	0.094	-0.075	22.260	0.025	0.025	0.000	0.000	0.000	0.000
185	A	103	ASP	-1	-0.819	-0.723	22.190	-0.197	-0.197	0.000	0.000	0.000	0.000
186	A	104	PHE	0	0.025	-0.102	21.476	-0.032	-0.032	0.000	0.000	0.000	0.000
187	A	104	PHE	0	-0.054	0.087	21.760	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	105	SER	0	0.172	-0.054	23.126	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	105	SER	0	-0.084	0.028	23.639	0.012	0.012	0.000	0.000	0.000	0.000
190	A	106	LEU	0	-0.082	-0.119	22.698	-0.014	-0.014	0.000	0.000	0.000	0.000
191	A	106	LEU	0	-0.039	0.091	23.199	0.004	0.004	0.000	0.000	0.000	0.000
192	A	107	ALA	0	0.132	-0.083	21.328	0.010	0.010	0.000	0.000	0.000	0.000
193	A	107	ALA	0	-0.065	0.117	20.975	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	108	VAL	0	0.023	-0.128	21.312	0.034	0.034	0.000	0.000	0.000	0.000
195	A	108	VAL	0	-0.080	0.104	21.714	0.003	0.003	0.000	0.000	0.000	0.000
196	A	109	LEU	0	0.025	-0.105	21.510	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	109	LEU	0	-0.018	0.105	21.494	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	110	ASP	0	0.103	-0.088	23.754	0.026	0.026	0.000	0.000	0.000	0.000
199	A	110	ASP	-1	-0.919	-0.815	24.302	-0.336	-0.336	0.000	0.000	0.000	0.000
200	A	111	VAL	0	0.085	-0.073	26.258	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	111	VAL	0	-0.064	0.094	30.675	0.001	0.001	0.000	0.000	0.000	0.000
202	A	112	TYR	0	0.170	-0.044	29.827	0.006	0.006	0.000	0.000	0.000	0.000
203	A	112	TYR	0	-0.181	0.023	28.819	0.011	0.011	0.000	0.000	0.000	0.000
204	A	113	GLU	0	0.041	-0.116	26.239	0.015	0.015	0.000	0.000	0.000	0.000
205	A	113	GLU	-1	-0.815	-0.768	24.971	-0.325	-0.325	0.000	0.000	0.000	0.000
206	A	114	VAL	0	0.095	-0.089	27.722	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	114	VAL	0	-0.067	0.099	27.106	0.001	0.001	0.000	0.000	0.000	0.000
208	A	115	ASP	0	0.082	-0.088	28.827	0.003	0.003	0.000	0.000	0.000	0.000
209	A	115	ASP	-1	-1.003	-0.866	32.777	-0.174	-0.174	0.000	0.000	0.000	0.000
210	A	116	LYS	0	0.077	-0.101	31.169	0.011	0.011	0.000	0.000	0.000	0.000
211	A	116	LYS	1	0.768	1.007	30.149	0.186	0.186	0.000	0.000	0.000	0.000
212	A	117	LEU	0	0.043	-0.115	28.022	0.003	0.003	0.000	0.000	0.000	0.000
213	A	117	LEU	0	-0.067	0.108	24.625	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	118	CYS	0	0.136	-0.092	29.350	0.004	0.004	0.000	0.000	0.000	0.000
215	A	118	CYS	0	-0.160	0.136	31.668	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	119	ASP	0	0.076	-0.114	32.230	0.014	0.014	0.000	0.000	0.000	0.000
217	A	119	ASP	-1	-0.924	-0.811	33.731	-0.172	-0.172	0.000	0.000	0.000	0.000
218	A	120	ARG	0	0.003	-0.096	32.469	0.014	0.014	0.000	0.000	0.000	0.000
219	A	120	ARG	1	0.715	0.974	27.071	0.269	0.269	0.000	0.000	0.000	0.000
220	A	121	ALA	0	0.092	-0.101	30.097	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	121	ALA	0	-0.071	0.108	30.006	0.000	0.000	0.000	0.000	0.000	0.000
222	A	122	ASP	0	-0.003	-0.118	30.608	0.015	0.015	0.000	0.000	0.000	0.000
223	A	122	ASP	-1	-0.874	-0.797	31.425	-0.182	-0.182	0.000	0.000	0.000	0.000
224	A	123	GLY	0	0.078	-0.071	30.020	-0.013	-0.013	0.000	0.000	0.000	0.000
225	A	124	VAL	0	0.053	-0.025	29.693	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	124	VAL	0	-0.079	0.101	29.962	0.002	0.002	0.000	0.000	0.000	0.000
227	A	125	ASN	0	0.107	-0.067	25.390	0.001	0.001	0.000	0.000	0.000	0.000
228	A	125	ASN	0	-0.083	0.107	22.424	0.018	0.018	0.000	0.000	0.000	0.000
229	A	126	PRO	0	-0.059	-0.142	25.271	0.016	0.016	0.000	0.000	0.000	0.000
230	A	127	LYS	0	0.020	0.001	22.881	0.021	0.021	0.000	0.000	0.000	0.000
231	A	127	LYS	1	0.728	0.973	19.009	0.256	0.256	0.000	0.000	0.000	0.000
232	A	128	THR	0	-0.044	-0.113	23.753	0.014	0.014	0.000	0.000	0.000	0.000
233	A	128	THR	0	-0.015	0.037	22.465	0.002	0.002	0.000	0.000	0.000	0.000
234	A	129	GLY	0	-0.016	-0.096	25.175	0.014	0.014	0.000	0.000	0.000	0.000
235	A	130	VAL	0	0.045	-0.034	27.313	0.012	0.012	0.000	0.000	0.000	0.000
236	A	130	VAL	0	-0.061	0.133	26.544	0.001	0.001	0.000	0.000	0.000	0.000
237	A	131	SER	0	0.069	-0.104	28.314	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	131	SER	0	-0.101	0.037	31.913	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	132	THR	0	0.088	-0.080	27.507	0.000	0.000	0.000	0.000	0.000	0.000
240	A	132	THR	0	-0.085	0.075	26.638	0.003	0.003	0.000	0.000	0.000	0.000
241	A	133	ARG	0	0.066	-0.048	28.501	-0.014	-0.014	0.000	0.000	0.000	0.000
242	A	133	ARG	1	0.737	0.982	32.726	0.156	0.156	0.000	0.000	0.000	0.000
243	A	134	GLU	0	0.057	-0.150	31.475	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	134	GLU	-1	-0.893	-0.789	31.631	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	135	SER	0	-0.007	-0.087	26.768	0.008	0.008	0.000	0.000	0.000	0.000
246	A	135	SER	0	-0.066	0.063	25.876	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	136	LEU	0	0.069	-0.117	27.006	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	136	LEU	0	-0.051	0.108	25.778	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	137	ARG	0	-0.014	-0.083	28.241	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	137	ARG	1	0.759	0.999	25.993	0.197	0.197	0.000	0.000	0.000	0.000
251	A	138	CYS	0	0.010	-0.131	31.616	0.012	0.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ALA)