FMO DATABASE

FMODB ID: L71K9

Calculation Name: 1FRS-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FRS

Chain ID: A

ChEMBL ID:

UniProt ID: P03614

Base Structure: X-ray

Registration Date: 2025-07-10

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	OptHSide
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	244
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-901642.21744
FMO2-HF: Nuclear repulsion	853308.087389
FMO2-HF: Total energy	-48334.130051
FMO2-MP2: Total energy	-48474.107039

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:1:ALA)

Summations of interaction energy for fragment #1(A:1: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.
1.994	4.235	0.02	-1.083	-1.178	0.007

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.162 / q_NPA : 0.031

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	2	SER	0	-0.016	0.098	4.082	-0.116	0.350	0.004	-0.255	-0.215	0.001
5	A	3	ASN	0	0.085	-0.039	3.707	0.062	1.837	0.016	-0.828	-0.963	0.006
6	A	3	ASN	0	-0.098	0.049	5.520	-0.283	-0.283	0.000	0.000	0.000	0.000
7	A	4	PHE	0	0.107	-0.087	5.459	0.420	0.420	0.000	0.000	0.000	0.000
8	A	4	PHE	0	-0.147	0.080	8.288	-0.005	-0.005	0.000	0.000	0.000	0.000
9	A	5	GLU	0	0.041	-0.126	7.751	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	5	GLU	-1	-0.990	-0.830	6.615	1.058	1.058	0.000	0.000	0.000	0.000
11	A	6	GLU	0	0.104	-0.095	8.944	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	6	GLU	-1	-0.853	-0.799	12.371	0.167	0.167	0.000	0.000	0.000	0.000
13	A	7	PHE	0	0.017	-0.091	11.754	0.091	0.091	0.000	0.000	0.000	0.000
14	A	7	PHE	0	-0.089	0.072	12.440	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	8	VAL	0	0.162	-0.116	14.054	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	8	VAL	0	-0.063	0.153	16.582	0.005	0.005	0.000	0.000	0.000	0.000
17	A	9	LEU	0	0.084	-0.093	17.608	0.001	0.001	0.000	0.000	0.000	0.000
18	A	9	LEU	0	-0.149	0.064	19.141	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	10	VAL	0	-0.012	-0.144	19.615	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	10	VAL	0	-0.113	0.082	23.238	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	11	ASP	0	0.150	-0.093	22.412	0.004	0.004	0.000	0.000	0.000	0.000
22	A	11	ASP	-1	-1.002	-0.845	21.342	0.107	0.107	0.000	0.000	0.000	0.000
23	A	12	ASN	0	0.100	-0.070	23.136	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	12	ASN	0	-0.203	0.044	26.530	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	13	GLY	0	0.104	-0.079	25.471	0.001	0.001	0.000	0.000	0.000	0.000
26	A	14	GLY	0	-0.001	-0.002	23.980	0.018	0.018	0.000	0.000	0.000	0.000
27	A	15	THR	0	-0.084	-0.032	25.060	0.003	0.003	0.000	0.000	0.000	0.000
28	A	15	THR	0	-0.057	0.077	28.784	0.001	0.001	0.000	0.000	0.000	0.000
29	A	16	GLY	0	0.012	-0.099	26.162	-0.010	-0.010	0.000	0.000	0.000	0.000
30	A	17	ASP	0	0.157	0.009	22.383	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	17	ASP	-1	-0.919	-0.792	21.528	0.112	0.112	0.000	0.000	0.000	0.000
32	A	18	VAL	0	0.059	-0.145	22.646	0.002	0.002	0.000	0.000	0.000	0.000
33	A	18	VAL	0	-0.156	0.100	22.042	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	19	LYS	0	0.102	-0.101	18.709	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	19	LYS	1	0.725	1.012	15.989	-0.152	-0.152	0.000	0.000	0.000	0.000
36	A	20	VAL	0	0.009	-0.117	17.268	0.001	0.001	0.000	0.000	0.000	0.000
37	A	20	VAL	0	-0.117	0.095	16.125	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	21	ALA	0	0.144	-0.118	14.577	0.013	0.013	0.000	0.000	0.000	0.000
39	A	21	ALA	0	-0.047	0.143	15.324	0.006	0.006	0.000	0.000	0.000	0.000
40	A	22	PRO	0	-0.058	-0.120	11.149	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	23	SER	0	0.047	0.018	14.223	0.030	0.030	0.000	0.000	0.000	0.000
42	A	23	SER	0	-0.067	0.043	18.416	0.002	0.002	0.000	0.000	0.000	0.000
43	A	24	ASN	0	0.133	-0.084	16.648	0.012	0.012	0.000	0.000	0.000	0.000
44	A	24	ASN	0	-0.113	0.068	19.036	-0.023	-0.023	0.000	0.000	0.000	0.000
45	A	25	PHE	0	0.095	-0.053	14.795	0.012	0.012	0.000	0.000	0.000	0.000
46	A	25	PHE	0	-0.060	0.089	12.475	-0.031	-0.031	0.000	0.000	0.000	0.000
47	A	26	ALA	0	0.111	-0.099	16.223	-0.057	-0.057	0.000	0.000	0.000	0.000
48	A	26	ALA	0	-0.100	0.099	20.531	0.011	0.011	0.000	0.000	0.000	0.000
49	A	27	ASN	0	-0.024	-0.083	19.434	0.004	0.004	0.000	0.000	0.000	0.000
50	A	27	ASN	0	-0.116	0.058	21.869	0.001	0.001	0.000	0.000	0.000	0.000
51	A	28	GLY	0	0.096	-0.093	16.528	0.013	0.013	0.000	0.000	0.000	0.000
52	A	29	VAL	0	0.031	-0.016	17.589	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	29	VAL	0	-0.093	0.106	19.615	0.012	0.012	0.000	0.000	0.000	0.000
54	A	30	ALA	0	0.112	-0.093	14.371	0.010	0.010	0.000	0.000	0.000	0.000
55	A	30	ALA	0	-0.091	0.110	13.681	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	31	GLU	0	0.121	-0.101	15.583	0.031	0.031	0.000	0.000	0.000	0.000
57	A	31	GLU	-1	-0.904	-0.776	18.307	-0.209	-0.209	0.000	0.000	0.000	0.000
58	A	32	TRP	0	0.070	-0.131	16.094	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	32	TRP	0	-0.082	0.109	11.244	-0.055	-0.055	0.000	0.000	0.000	0.000
60	A	33	ILE	0	0.009	-0.064	16.877	0.004	0.004	0.000	0.000	0.000	0.000
61	A	33	ILE	0	-0.120	0.056	19.624	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	34	SER	0	0.183	-0.012	19.143	0.008	0.008	0.000	0.000	0.000	0.000
63	A	34	SER	0	-0.062	0.044	22.206	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	35	SER	0	0.042	-0.081	21.461	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	35	SER	0	-0.062	0.086	21.574	0.006	0.006	0.000	0.000	0.000	0.000
66	A	36	ASN	0	0.098	-0.036	22.991	0.013	0.013	0.000	0.000	0.000	0.000
67	A	36	ASN	0	-0.080	0.069	25.566	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	37	SER	0	0.099	-0.065	26.051	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	37	SER	0	0.007	0.063	30.052	0.003	0.003	0.000	0.000	0.000	0.000
70	A	38	ARG	0	0.146	-0.077	26.664	0.000	0.000	0.000	0.000	0.000	0.000
71	A	38	ARG	1	0.771	1.006	21.650	0.166	0.166	0.000	0.000	0.000	0.000
72	A	39	SER	0	-0.014	-0.123	27.664	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	39	SER	0	-0.050	0.085	32.220	0.001	0.001	0.000	0.000	0.000	0.000
74	A	40	GLN	0	-0.015	-0.190	28.986	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	40	GLN	0	-0.055	0.124	29.552	0.004	0.004	0.000	0.000	0.000	0.000
76	A	41	ALA	0	0.086	-0.059	24.752	0.011	0.011	0.000	0.000	0.000	0.000
77	A	41	ALA	0	-0.100	0.113	23.771	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	42	TYR	0	0.118	-0.087	23.576	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	42	TYR	0	-0.009	0.125	22.862	0.001	0.001	0.000	0.000	0.000	0.000
80	A	43	LYS	0	0.081	-0.089	21.207	0.001	0.001	0.000	0.000	0.000	0.000
81	A	43	LYS	1	0.763	1.011	21.446	0.173	0.173	0.000	0.000	0.000	0.000
82	A	44	VAL	0	0.068	-0.144	18.625	0.015	0.015	0.000	0.000	0.000	0.000
83	A	44	VAL	0	-0.063	0.133	17.264	0.001	0.001	0.000	0.000	0.000	0.000
84	A	45	THR	0	0.007	-0.130	17.982	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	45	THR	0	-0.023	0.080	19.679	0.013	0.013	0.000	0.000	0.000	0.000
86	A	46	CYS	0	0.149	-0.075	16.090	0.044	0.044	0.000	0.000	0.000	0.000
87	A	46	CYS	0	-0.145	0.097	15.287	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	47	SER	0	0.059	-0.069	16.733	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	47	SER	0	0.019	0.095	18.824	0.026	0.026	0.000	0.000	0.000	0.000
90	A	48	VAL	0	0.021	-0.119	16.556	0.054	0.054	0.000	0.000	0.000	0.000
91	A	48	VAL	0	-0.086	0.113	14.671	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	49	ARG	0	0.053	-0.061	17.739	-0.042	-0.042	0.000	0.000	0.000	0.000
93	A	49	ARG	1	0.837	1.021	21.360	0.283	0.283	0.000	0.000	0.000	0.000
94	A	50	GLN	0	0.096	-0.114	20.380	0.009	0.009	0.000	0.000	0.000	0.000
95	A	50	GLN	0	-0.075	0.110	19.904	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	51	SER	0	0.106	-0.004	21.711	0.011	0.011	0.000	0.000	0.000	0.000
97	A	51	SER	0	-0.111	0.004	25.045	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	52	SER	0	0.167	-0.010	25.241	0.008	0.008	0.000	0.000	0.000	0.000
99	A	52	SER	0	-0.071	0.034	27.636	0.002	0.002	0.000	0.000	0.000	0.000
100	A	53	ALA	0	0.087	-0.104	25.676	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	53	ALA	0	-0.046	0.126	27.264	0.003	0.003	0.000	0.000	0.000	0.000
102	A	54	ASN	0	-0.003	-0.099	25.339	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	54	ASN	0	-0.123	0.079	27.120	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	55	ASN	0	0.099	-0.081	23.204	0.004	0.004	0.000	0.000	0.000	0.000
105	A	55	ASN	0	-0.067	0.039	24.299	0.011	0.011	0.000	0.000	0.000	0.000
106	A	56	ARG	0	0.101	-0.058	19.631	0.004	0.004	0.000	0.000	0.000	0.000
107	A	56	ARG	1	0.880	1.068	14.453	0.599	0.599	0.000	0.000	0.000	0.000
108	A	57	LYS	0	0.099	-0.126	20.628	0.023	0.023	0.000	0.000	0.000	0.000
109	A	57	LYS	1	0.703	1.016	22.695	0.223	0.223	0.000	0.000	0.000	0.000
110	A	58	TYR	0	0.104	-0.066	18.365	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	58	TYR	0	-0.037	0.107	13.923	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	59	THR	0	0.027	-0.094	19.250	0.040	0.040	0.000	0.000	0.000	0.000
113	A	59	THR	0	-0.072	0.051	21.483	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	60	VAL	0	0.049	-0.111	19.818	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	60	VAL	0	-0.074	0.128	17.830	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	61	LYS	0	0.086	-0.111	20.665	0.024	0.024	0.000	0.000	0.000	0.000
117	A	61	LYS	1	0.852	1.054	23.008	0.198	0.198	0.000	0.000	0.000	0.000
118	A	62	VAL	0	0.113	-0.069	21.329	-0.021	-0.021	0.000	0.000	0.000	0.000
119	A	62	VAL	0	-0.051	0.112	21.103	0.002	0.002	0.000	0.000	0.000	0.000
120	A	63	GLU	0	0.067	-0.145	23.275	0.007	0.007	0.000	0.000	0.000	0.000
121	A	63	GLU	-1	-0.929	-0.775	24.974	-0.134	-0.134	0.000	0.000	0.000	0.000
122	A	64	VAL	0	0.094	-0.119	25.378	0.001	0.001	0.000	0.000	0.000	0.000
123	A	64	VAL	0	-0.094	0.124	25.940	0.001	0.001	0.000	0.000	0.000	0.000
124	A	65	PRO	0	0.001	-0.097	26.767	0.000	0.000	0.000	0.000	0.000	0.000
125	A	66	LYS	0	0.129	0.012	29.958	0.007	0.007	0.000	0.000	0.000	0.000
126	A	66	LYS	1	0.838	1.078	34.107	0.020	0.020	0.000	0.000	0.000	0.000
127	A	67	VAL	0	-0.045	-0.168	32.689	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	67	VAL	0	-0.063	0.122	30.687	0.000	0.000	0.000	0.000	0.000	0.000
129	A	68	ALA	0	0.138	-0.069	33.626	0.005	0.005	0.000	0.000	0.000	0.000
130	A	68	ALA	0	-0.053	0.081	37.762	0.000	0.000	0.000	0.000	0.000	0.000
131	A	69	THR	0	0.027	-0.080	36.293	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	69	THR	0	-0.020	0.100	37.328	0.001	0.001	0.000	0.000	0.000	0.000
133	A	70	GLN	0	0.113	-0.056	38.931	0.003	0.003	0.000	0.000	0.000	0.000
134	A	70	GLN	0	-0.116	0.055	40.175	0.000	0.000	0.000	0.000	0.000	0.000
135	A	71	VAL	0	0.086	-0.121	41.312	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	71	VAL	0	-0.085	0.136	44.168	0.000	0.000	0.000	0.000	0.000	0.000
137	A	72	GLN	0	0.106	-0.091	43.586	0.000	0.000	0.000	0.000	0.000	0.000
138	A	72	GLN	0	-0.069	0.100	40.767	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	73	GLY	0	-0.046	-0.124	44.790	0.000	0.000	0.000	0.000	0.000	0.000
140	A	74	GLY	0	0.002	-0.016	47.708	0.001	0.001	0.000	0.000	0.000	0.000
141	A	75	VAL	0	0.106	0.015	44.309	0.003	0.003	0.000	0.000	0.000	0.000
142	A	75	VAL	0	-0.078	0.116	42.199	0.000	0.000	0.000	0.000	0.000	0.000
143	A	76	GLU	0	0.053	-0.169	41.857	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	76	GLU	-1	-0.969	-0.829	41.228	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	77	LEU	0	0.001	-0.112	38.165	0.002	0.002	0.000	0.000	0.000	0.000
146	A	77	LEU	0	-0.089	0.114	37.786	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	78	PRO	0	0.022	-0.090	33.222	0.001	0.001	0.000	0.000	0.000	0.000
148	A	79	VAL	0	0.048	-0.012	34.100	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	79	VAL	0	-0.039	0.111	35.286	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	80	ALA	0	0.143	-0.072	32.922	0.007	0.007	0.000	0.000	0.000	0.000
151	A	80	ALA	0	-0.116	0.098	32.027	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	81	ALA	0	0.095	-0.100	34.136	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	81	ALA	0	-0.106	0.092	37.167	0.001	0.001	0.000	0.000	0.000	0.000
154	A	82	TRP	0	0.022	-0.115	35.125	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	82	TRP	0	-0.054	0.107	33.406	0.001	0.001	0.000	0.000	0.000	0.000
156	A	83	ARG	0	0.075	-0.100	31.352	0.005	0.005	0.000	0.000	0.000	0.000
157	A	83	ARG	1	0.764	0.999	26.765	0.088	0.088	0.000	0.000	0.000	0.000
158	A	84	SER	0	0.067	-0.066	30.349	0.001	0.001	0.000	0.000	0.000	0.000
159	A	84	SER	0	-0.042	0.077	30.401	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	85	TYR	0	0.028	-0.138	28.331	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	85	TYR	0	-0.077	0.107	28.347	0.002	0.002	0.000	0.000	0.000	0.000
162	A	86	MET	0	0.163	-0.077	26.245	0.006	0.006	0.000	0.000	0.000	0.000
163	A	86	MET	0	-0.113	0.125	23.754	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	87	ASN	0	0.136	-0.072	25.585	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	87	ASN	0	-0.130	0.071	27.194	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	88	MET	0	0.069	-0.118	24.176	0.016	0.016	0.000	0.000	0.000	0.000
167	A	88	MET	0	-0.092	0.114	22.341	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	89	GLU	0	0.132	-0.081	23.304	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	89	GLU	-1	-0.895	-0.777	24.380	-0.219	-0.219	0.000	0.000	0.000	0.000
170	A	90	LEU	0	0.123	-0.129	21.536	0.026	0.026	0.000	0.000	0.000	0.000
171	A	90	LEU	0	-0.098	0.122	19.107	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	91	THR	0	0.049	-0.072	21.927	-0.035	-0.035	0.000	0.000	0.000	0.000
173	A	91	THR	0	-0.058	0.067	24.591	0.002	0.002	0.000	0.000	0.000	0.000
174	A	92	ILE	0	0.037	-0.110	20.520	0.034	0.034	0.000	0.000	0.000	0.000
175	A	92	ILE	0	-0.070	0.133	18.013	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	93	PRO	0	0.016	-0.125	21.997	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	94	VAL	0	0.134	-0.001	20.934	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	94	VAL	0	-0.107	0.116	20.905	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	95	PHE	0	0.041	-0.122	20.540	-0.032	-0.032	0.000	0.000	0.000	0.000
180	A	95	PHE	0	-0.074	0.084	24.383	0.004	0.004	0.000	0.000	0.000	0.000
181	A	96	ALA	0	0.084	-0.068	20.573	0.026	0.026	0.000	0.000	0.000	0.000
182	A	96	ALA	0	-0.108	0.083	19.936	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	97	THR	0	0.025	-0.098	18.530	-0.053	-0.053	0.000	0.000	0.000	0.000
184	A	97	THR	0	-0.014	0.061	19.101	0.007	0.007	0.000	0.000	0.000	0.000
185	A	98	ASN	0	0.130	-0.058	15.075	0.000	0.000	0.000	0.000	0.000	0.000
186	A	98	ASN	0	-0.089	0.081	13.191	-0.058	-0.058	0.000	0.000	0.000	0.000
187	A	99	ASP	0	0.079	-0.115	16.093	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	99	ASP	-1	-0.956	-0.823	18.618	-0.122	-0.122	0.000	0.000	0.000	0.000
189	A	100	ASP	0	0.080	-0.114	18.619	0.019	0.019	0.000	0.000	0.000	0.000
190	A	100	ASP	-1	-0.883	-0.773	20.576	-0.175	-0.175	0.000	0.000	0.000	0.000
191	A	101	CYS	0	0.136	-0.113	16.740	0.031	0.031	0.000	0.000	0.000	0.000
192	A	101	CYS	0	-0.156	0.089	16.069	-0.026	-0.026	0.000	0.000	0.000	0.000
193	A	102	ALA	0	0.095	-0.085	16.943	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	102	ALA	0	-0.079	0.106	16.501	0.008	0.008	0.000	0.000	0.000	0.000
195	A	103	LEU	0	0.058	-0.130	17.693	0.022	0.022	0.000	0.000	0.000	0.000
196	A	103	LEU	0	-0.067	0.135	21.921	0.002	0.002	0.000	0.000	0.000	0.000
197	A	104	ILE	0	0.092	-0.077	20.497	0.029	0.029	0.000	0.000	0.000	0.000
198	A	104	ILE	0	-0.085	0.083	19.743	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	105	VAL	0	0.111	-0.096	17.687	0.017	0.017	0.000	0.000	0.000	0.000
200	A	105	VAL	0	-0.101	0.102	15.732	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	106	LYS	0	0.097	-0.103	19.160	0.013	0.013	0.000	0.000	0.000	0.000
202	A	106	LYS	1	0.873	1.064	19.350	0.008	0.008	0.000	0.000	0.000	0.000
203	A	107	ALA	0	0.105	-0.073	21.372	0.021	0.021	0.000	0.000	0.000	0.000
204	A	107	ALA	0	-0.076	0.116	24.191	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	108	LEU	0	0.092	-0.102	22.117	0.018	0.018	0.000	0.000	0.000	0.000
206	A	108	LEU	0	-0.100	0.102	20.515	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	109	GLN	0	0.068	-0.119	22.180	0.003	0.003	0.000	0.000	0.000	0.000
208	A	109	GLN	0	-0.088	0.092	18.461	0.003	0.003	0.000	0.000	0.000	0.000
209	A	110	GLY	0	-0.012	-0.109	23.132	0.013	0.013	0.000	0.000	0.000	0.000
210	A	111	THR	0	-0.069	-0.019	26.408	0.014	0.014	0.000	0.000	0.000	0.000
211	A	111	THR	0	-0.039	0.075	26.767	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	112	PHE	0	0.037	-0.108	26.111	0.007	0.007	0.000	0.000	0.000	0.000
213	A	112	PHE	0	-0.097	0.093	24.479	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	113	LYS	0	0.183	-0.033	26.663	0.004	0.004	0.000	0.000	0.000	0.000
215	A	113	LYS	1	0.788	1.020	26.573	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	114	THR	0	0.036	-0.086	27.503	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	114	THR	0	0.010	0.091	28.380	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	115	GLY	0	0.027	-0.087	29.879	0.006	0.006	0.000	0.000	0.000	0.000
219	A	116	ASN	0	0.109	0.014	31.439	0.000	0.000	0.000	0.000	0.000	0.000
220	A	116	ASN	0	-0.138	0.071	29.428	0.008	0.008	0.000	0.000	0.000	0.000
221	A	117	PRO	0	0.046	-0.089	32.681	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	118	ILE	0	0.014	0.005	32.282	0.003	0.003	0.000	0.000	0.000	0.000
223	A	118	ILE	0	-0.082	0.077	31.181	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	119	ALA	0	0.207	-0.088	30.609	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	119	ALA	0	-0.064	0.138	29.948	0.001	0.001	0.000	0.000	0.000	0.000
226	A	120	THR	0	-0.016	-0.080	31.520	0.001	0.001	0.000	0.000	0.000	0.000
227	A	120	THR	0	-0.084	0.045	34.383	0.003	0.003	0.000	0.000	0.000	0.000
228	A	121	ALA	0	0.186	-0.057	34.812	0.003	0.003	0.000	0.000	0.000	0.000
229	A	121	ALA	0	-0.105	0.090	36.639	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	122	ILE	0	0.048	-0.097	33.194	0.002	0.002	0.000	0.000	0.000	0.000
231	A	122	ILE	0	-0.101	0.075	31.117	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	123	ALA	0	0.104	-0.101	33.926	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	123	ALA	0	-0.091	0.109	32.871	0.001	0.001	0.000	0.000	0.000	0.000
234	A	124	ALA	0	0.051	-0.111	34.774	0.004	0.004	0.000	0.000	0.000	0.000
235	A	124	ALA	0	-0.117	0.089	38.351	0.000	0.000	0.000	0.000	0.000	0.000
236	A	125	ASN	0	0.050	-0.079	37.776	0.001	0.001	0.000	0.000	0.000	0.000
237	A	125	ASN	0	-0.192	0.047	38.449	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	126	SER	0	0.095	-0.109	38.968	0.001	0.001	0.000	0.000	0.000	0.000
239	A	126	SER	0	-0.067	0.084	39.834	0.002	0.002	0.000	0.000	0.000	0.000
240	A	127	GLY	0	0.005	-0.060	39.092	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	128	ILE	0	0.090	-0.031	39.338	0.004	0.004	0.000	0.000	0.000	0.000
242	A	128	ILE	0	-0.092	0.107	36.203	0.000	0.000	0.000	0.000	0.000	0.000
243	A	129	TYR	0	-0.069	-0.126	40.382	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	129	TYR	0	0.045	0.029	43.034	0.001	0.001	0.000	0.000	0.000	0.000

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