FMO DATABASE

FMODB ID: N28QQ

Calculation Name: 1F3U-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1F3U

Chain ID: A

ChEMBL ID:

UniProt ID: P35269

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptH
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	219
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-778466.976389
FMO2-HF: Nuclear repulsion	734570.328861
FMO2-HF: Total energy	-43896.647528
FMO2-MP2: Total energy	-44026.369894

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:2:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-1.751	2.096	2.268	-3.264	-2.851	-0.019

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.160 / q_NPA : 0.044

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	3	GLU	-1	-1.012	-0.845	3.585	-0.652	-0.160	0.003	-0.153	-0.343	0.000
5	A	4	ARG	0	0.153	-0.092	3.800	-1.015	0.204	-0.014	-0.676	-0.529	0.003
6	A	4	ARG	1	0.824	1.051	8.123	0.671	0.671	0.000	0.000	0.000	0.000
7	A	5	GLY	0	-0.054	-0.116	6.794	0.271	0.271	0.000	0.000	0.000	0.000
8	A	6	GLU	0	0.085	-0.017	4.333	0.246	0.310	-0.001	-0.015	-0.048	0.000
9	A	6	GLU	-1	-0.962	-0.814	2.529	-1.967	0.056	2.281	-2.409	-1.895	-0.022
10	A	7	LEU	0	0.114	-0.111	5.449	-0.311	-0.311	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.163	0.088	8.521	0.033	0.033	0.000	0.000	0.000	0.000
12	A	8	ASP	0	0.093	-0.105	5.708	0.300	0.300	0.000	0.000	0.000	0.000
13	A	8	ASP	-1	-0.920	-0.814	5.387	-0.945	-0.945	0.000	0.000	0.000	0.000
14	A	9	LEU	0	0.019	-0.123	6.325	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	9	LEU	0	-0.075	0.105	8.499	0.027	0.027	0.000	0.000	0.000	0.000
16	A	10	THR	0	0.022	-0.129	9.096	0.074	0.074	0.000	0.000	0.000	0.000
17	A	10	THR	0	-0.034	0.102	8.399	0.019	0.019	0.000	0.000	0.000	0.000
18	A	11	GLY	0	0.086	-0.048	11.026	0.058	0.058	0.000	0.000	0.000	0.000
19	A	12	ALA	0	0.124	-0.002	13.346	0.041	0.041	0.000	0.000	0.000	0.000
20	A	12	ALA	0	-0.069	0.109	13.965	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	13	LYS	0	0.052	-0.093	14.064	0.015	0.015	0.000	0.000	0.000	0.000
22	A	13	LYS	1	0.867	1.057	12.659	-0.036	-0.036	0.000	0.000	0.000	0.000
23	A	14	GLN	0	0.020	-0.116	15.227	0.035	0.035	0.000	0.000	0.000	0.000
24	A	14	GLN	0	-0.086	0.091	14.194	0.017	0.017	0.000	0.000	0.000	0.000
25	A	15	ASN	0	0.069	-0.073	16.627	0.006	0.006	0.000	0.000	0.000	0.000
26	A	15	ASN	0	-0.124	0.060	20.202	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	16	THR	0	0.003	-0.121	17.891	0.019	0.019	0.000	0.000	0.000	0.000
28	A	16	THR	0	-0.027	0.108	16.856	0.002	0.002	0.000	0.000	0.000	0.000
29	A	17	GLY	0	-0.004	-0.081	19.272	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	18	VAL	0	0.026	-0.032	22.012	0.004	0.004	0.000	0.000	0.000	0.000
31	A	18	VAL	0	-0.021	0.131	20.065	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	19	TRP	0	0.094	-0.102	23.087	0.009	0.009	0.000	0.000	0.000	0.000
33	A	19	TRP	0	-0.063	0.088	26.626	0.004	0.004	0.000	0.000	0.000	0.000
34	A	20	LEU	0	0.124	-0.095	25.382	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	20	LEU	0	-0.101	0.111	24.830	0.001	0.001	0.000	0.000	0.000	0.000
36	A	21	VAL	0	0.008	-0.125	26.739	0.010	0.010	0.000	0.000	0.000	0.000
37	A	21	VAL	0	-0.060	0.097	28.884	0.001	0.001	0.000	0.000	0.000	0.000
38	A	22	LYS	0	0.147	-0.057	29.792	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	22	LYS	1	0.860	1.054	32.505	0.092	0.092	0.000	0.000	0.000	0.000
40	A	23	VAL	0	0.012	-0.154	32.155	0.009	0.009	0.000	0.000	0.000	0.000
41	A	23	VAL	0	-0.051	0.143	30.998	0.000	0.000	0.000	0.000	0.000	0.000
42	A	24	PRO	0	0.002	-0.091	33.609	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	25	LYS	0	0.117	-0.007	35.162	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	25	LYS	1	0.938	1.114	31.895	0.126	0.126	0.000	0.000	0.000	0.000
45	A	26	TYR	0	0.105	-0.075	36.202	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	26	TYR	0	-0.022	0.111	40.166	0.001	0.001	0.000	0.000	0.000	0.000
47	A	27	LEU	0	0.129	-0.084	36.783	0.001	0.001	0.000	0.000	0.000	0.000
48	A	27	LEU	0	-0.087	0.108	35.308	0.000	0.000	0.000	0.000	0.000	0.000
49	A	28	SER	0	0.030	-0.077	32.607	0.001	0.001	0.000	0.000	0.000	0.000
50	A	28	SER	0	-0.040	0.065	31.779	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	29	GLN	0	0.091	-0.094	33.054	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	29	GLN	0	-0.115	0.070	35.529	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	30	GLN	0	0.084	-0.118	35.373	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	30	GLN	0	-0.136	0.086	37.094	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	31	TRP	0	0.040	-0.089	32.348	0.004	0.004	0.000	0.000	0.000	0.000
56	A	31	TRP	0	-0.063	0.066	29.961	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	32	ALA	0	0.106	-0.072	31.576	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	32	ALA	0	-0.084	0.099	32.344	0.000	0.000	0.000	0.000	0.000	0.000
59	A	33	LYS	0	-0.020	-0.116	32.624	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	33	LYS	1	0.816	1.045	36.836	0.087	0.087	0.000	0.000	0.000	0.000
61	A	34	ALA	0	0.118	-0.092	32.664	0.008	0.008	0.000	0.000	0.000	0.000
62	A	34	ALA	0	-0.050	0.113	31.748	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	35	SER	0	-0.039	-0.095	32.889	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	35	SER	0	0.001	0.093	34.888	0.002	0.002	0.000	0.000	0.000	0.000
65	A	36	GLY	0	0.021	-0.090	32.794	0.001	0.001	0.000	0.000	0.000	0.000
66	A	37	ARG	0	0.053	-0.023	29.543	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	37	ARG	1	0.900	1.079	29.968	0.077	0.077	0.000	0.000	0.000	0.000
68	A	38	GLY	0	0.004	-0.071	28.531	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	39	GLU	0	0.063	-0.037	29.923	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	39	GLU	-1	-1.015	-0.843	31.181	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	40	VAL	0	0.054	-0.137	31.833	0.004	0.004	0.000	0.000	0.000	0.000
72	A	40	VAL	0	-0.030	0.134	31.445	0.000	0.000	0.000	0.000	0.000	0.000
73	A	41	GLY	0	0.009	-0.102	33.679	0.005	0.005	0.000	0.000	0.000	0.000
74	A	42	LYS	0	0.024	-0.023	33.972	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	42	LYS	1	0.886	1.076	35.298	0.064	0.064	0.000	0.000	0.000	0.000
76	A	43	LEU	0	0.140	-0.098	33.088	0.002	0.002	0.000	0.000	0.000	0.000
77	A	43	LEU	0	-0.104	0.126	31.026	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	44	ARG	0	0.062	-0.116	34.495	0.001	0.001	0.000	0.000	0.000	0.000
79	A	44	ARG	1	0.853	1.081	38.613	0.046	0.046	0.000	0.000	0.000	0.000
80	A	45	ILE	0	0.114	-0.114	36.095	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	45	ILE	0	-0.084	0.111	32.714	0.000	0.000	0.000	0.000	0.000	0.000
82	A	46	ALA	0	0.090	-0.110	37.309	0.002	0.002	0.000	0.000	0.000	0.000
83	A	46	ALA	0	-0.107	0.120	41.740	0.000	0.000	0.000	0.000	0.000	0.000
84	A	47	LYS	0	0.051	-0.133	40.833	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	47	LYS	1	0.886	1.088	35.530	0.043	0.043	0.000	0.000	0.000	0.000
86	A	48	THR	0	0.032	-0.047	41.784	0.002	0.002	0.000	0.000	0.000	0.000
87	A	48	THR	0	-0.007	0.070	45.308	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	49	GLN	0	0.136	-0.099	44.292	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	49	GLN	0	-0.087	0.124	47.716	0.001	0.001	0.000	0.000	0.000	0.000
90	A	50	GLY	0	-0.016	-0.100	43.687	0.000	0.000	0.000	0.000	0.000	0.000
91	A	51	ARG	0	0.128	-0.029	43.498	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	51	ARG	1	0.786	1.076	44.068	0.041	0.041	0.000	0.000	0.000	0.000
93	A	52	THR	0	-0.038	-0.087	39.504	0.002	0.002	0.000	0.000	0.000	0.000
94	A	52	THR	0	-0.003	0.064	37.495	0.000	0.000	0.000	0.000	0.000	0.000
95	A	53	GLU	0	0.088	-0.102	40.927	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	53	GLU	-1	-0.942	-0.814	42.326	-0.043	-0.043	0.000	0.000	0.000	0.000
97	A	54	VAL	0	0.048	-0.105	36.796	0.002	0.002	0.000	0.000	0.000	0.000
98	A	54	VAL	0	-0.046	0.091	34.702	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	55	SER	0	0.012	-0.090	37.742	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	55	SER	0	0.017	0.086	39.914	0.000	0.000	0.000	0.000	0.000	0.000
101	A	56	PHE	0	0.092	-0.075	36.036	0.000	0.000	0.000	0.000	0.000	0.000
102	A	56	PHE	0	-0.050	0.105	33.657	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	57	THR	0	-0.023	-0.088	37.058	0.001	0.001	0.000	0.000	0.000	0.000
104	A	57	THR	0	0.003	0.080	39.691	0.002	0.002	0.000	0.000	0.000	0.000
105	A	58	LEU	0	0.070	-0.105	37.572	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	58	LEU	0	-0.073	0.097	36.756	0.000	0.000	0.000	0.000	0.000	0.000
107	A	59	ASN	0	0.089	-0.021	37.703	0.005	0.005	0.000	0.000	0.000	0.000
108	A	59	ASN	0	-0.022	0.064	35.876	0.001	0.001	0.000	0.000	0.000	0.000
109	A	60	GLU	0	0.112	-0.133	39.006	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	60	GLU	-1	-0.994	-0.827	42.253	-0.047	-0.047	0.000	0.000	0.000	0.000
111	A	61	ASP	0	0.128	-0.097	39.504	0.002	0.002	0.000	0.000	0.000	0.000
112	A	61	ASP	-1	-1.023	-0.842	38.675	-0.065	-0.065	0.000	0.000	0.000	0.000
113	A	62	LEU	0	0.052	-0.104	38.332	0.002	0.002	0.000	0.000	0.000	0.000
114	A	62	LEU	0	-0.093	0.092	34.972	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	63	ALA	0	0.077	-0.100	39.621	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	63	ALA	0	-0.091	0.095	42.318	0.001	0.001	0.000	0.000	0.000	0.000
117	A	64	ASN	0	-0.018	-0.108	42.676	0.002	0.002	0.000	0.000	0.000	0.000
118	A	64	ASN	0	-0.138	0.058	44.402	0.002	0.002	0.000	0.000	0.000	0.000
119	A	65	ILE	0	0.147	-0.085	41.908	0.003	0.003	0.000	0.000	0.000	0.000
120	A	65	ILE	0	-0.092	0.116	39.427	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	66	HIS	0	0.034	-0.113	43.129	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	66	HIS	0	-0.060	0.082	45.786	0.000	0.000	0.000	0.000	0.000	0.000
123	A	67	ASP	0	0.118	-0.059	45.230	0.000	0.000	0.000	0.000	0.000	0.000
124	A	67	ASP	-1	-1.006	-0.877	42.995	-0.071	-0.071	0.000	0.000	0.000	0.000
125	A	68	ILE	0	0.057	-0.148	45.755	0.002	0.002	0.000	0.000	0.000	0.000
126	A	68	ILE	0	-0.068	0.124	47.653	0.000	0.000	0.000	0.000	0.000	0.000
127	A	69	GLY	0	-0.010	-0.105	49.189	0.000	0.000	0.000	0.000	0.000	0.000
128	A	70	GLY	0	-0.006	-0.005	49.725	0.002	0.002	0.000	0.000	0.000	0.000
129	A	71	LYS	0	0.028	-0.001	50.275	0.001	0.001	0.000	0.000	0.000	0.000
130	A	71	LYS	1	0.854	1.073	46.969	0.050	0.050	0.000	0.000	0.000	0.000
131	A	72	PRO	0	0.026	-0.096	51.177	0.001	0.001	0.000	0.000	0.000	0.000
132	A	73	ALA	0	0.186	0.013	54.498	0.000	0.000	0.000	0.000	0.000	0.000
133	A	73	ALA	0	-0.104	0.129	55.471	0.000	0.000	0.000	0.000	0.000	0.000
134	A	74	SER	0	-0.010	-0.061	54.093	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	74	SER	0	-0.009	0.055	54.628	0.000	0.000	0.000	0.000	0.000	0.000
136	A	75	VAL	0	-0.036	-0.158	51.385	0.000	0.000	0.000	0.000	0.000	0.000
137	A	75	VAL	0	0.011	0.135	50.201	0.000	0.000	0.000	0.000	0.000	0.000
138	A	76	SER	0	0.009	-0.025	50.513	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	76	SER	0	-0.119	-0.041	49.847	0.000	0.000	0.000	0.000	0.000	0.000
140	A	77	ALA	0	0.162	-0.034	48.180	0.000	0.000	0.000	0.000	0.000	0.000
141	A	77	ALA	0	-0.040	0.108	47.484	0.000	0.000	0.000	0.000	0.000	0.000
142	A	78	PRO	0	-0.008	-0.112	42.672	0.000	0.000	0.000	0.000	0.000	0.000
143	A	79	ARG	0	0.045	0.003	44.362	0.002	0.002	0.000	0.000	0.000	0.000
144	A	79	ARG	1	0.901	1.070	44.295	0.046	0.046	0.000	0.000	0.000	0.000
145	A	80	GLU	0	0.127	-0.117	42.040	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	80	GLU	-1	-1.004	-0.825	41.858	-0.050	-0.050	0.000	0.000	0.000	0.000
147	A	81	HIS	0	-0.031	-0.143	39.591	0.003	0.003	0.000	0.000	0.000	0.000
148	A	81	HIS	0	-0.091	0.101	38.760	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	82	PRO	0	0.093	-0.053	39.229	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	83	PHE	0	0.092	-0.038	36.782	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	83	PHE	0	-0.048	0.107	32.455	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	84	VAL	0	0.037	-0.082	37.581	0.004	0.004	0.000	0.000	0.000	0.000
153	A	84	VAL	0	-0.073	0.104	38.489	0.000	0.000	0.000	0.000	0.000	0.000
154	A	85	LEU	0	0.054	-0.129	35.354	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	85	LEU	0	-0.056	0.126	34.515	0.000	0.000	0.000	0.000	0.000	0.000
156	A	86	GLN	0	0.074	-0.099	34.253	0.005	0.005	0.000	0.000	0.000	0.000
157	A	86	GLN	0	-0.101	0.086	33.518	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	87	SER	0	0.061	-0.069	33.333	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	87	SER	0	-0.008	0.067	33.829	0.000	0.000	0.000	0.000	0.000	0.000
160	A	88	VAL	0	-0.007	-0.135	28.895	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	88	VAL	0	-0.011	0.134	26.800	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	89	GLY	0	-0.013	-0.097	28.874	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	90	GLY	0	-0.001	0.006	30.171	0.002	0.002	0.000	0.000	0.000	0.000
164	A	91	GLN	0	0.107	-0.027	27.585	0.001	0.001	0.000	0.000	0.000	0.000
165	A	91	GLN	0	-0.106	0.100	26.529	0.001	0.001	0.000	0.000	0.000	0.000
166	A	92	THR	0	0.017	-0.073	23.343	0.003	0.003	0.000	0.000	0.000	0.000
167	A	92	THR	0	0.009	0.088	21.301	0.003	0.003	0.000	0.000	0.000	0.000
168	A	93	LEU	0	0.010	-0.095	22.314	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	93	LEU	0	-0.085	0.075	23.187	0.001	0.001	0.000	0.000	0.000	0.000
170	A	94	THR	0	0.066	-0.054	17.965	0.015	0.015	0.000	0.000	0.000	0.000
171	A	94	THR	0	0.005	0.069	17.089	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	95	VAL	0	0.086	-0.096	17.559	0.004	0.004	0.000	0.000	0.000	0.000
173	A	95	VAL	0	-0.083	0.100	16.830	0.004	0.004	0.000	0.000	0.000	0.000
174	A	96	PHE	0	0.035	-0.086	13.783	0.001	0.001	0.000	0.000	0.000	0.000
175	A	96	PHE	0	-0.069	0.090	12.769	0.014	0.014	0.000	0.000	0.000	0.000
176	A	97	THR	0	0.018	-0.096	12.772	0.061	0.061	0.000	0.000	0.000	0.000
177	A	97	THR	0	-0.074	0.036	12.445	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	98	GLU	0	0.152	-0.099	11.764	-0.112	-0.112	0.000	0.000	0.000	0.000
179	A	98	GLU	-1	-0.995	-0.814	12.628	-0.562	-0.562	0.000	0.000	0.000	0.000
180	A	99	SER	0	-0.058	-0.082	11.199	0.127	0.127	0.000	0.000	0.000	0.000
181	A	99	SER	0	-0.062	0.038	10.030	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	100	SER	0	0.087	-0.052	12.436	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	100	SER	0	-0.058	0.038	14.566	0.012	0.012	0.000	0.000	0.000	0.000
184	A	101	SER	0	-0.022	-0.057	10.417	0.115	0.115	0.000	0.000	0.000	0.000
185	A	101	SER	0	-0.044	0.037	9.588	-0.101	-0.101	0.000	0.000	0.000	0.000
186	A	102	ASP	0	0.062	-0.104	9.900	-0.165	-0.165	0.000	0.000	0.000	0.000
187	A	102	ASP	-1	-0.969	-0.845	10.472	-0.707	-0.707	0.000	0.000	0.000	0.000
188	A	103	LYS	0	0.162	-0.076	7.202	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	103	LYS	1	0.807	1.049	4.619	2.845	2.894	-0.001	-0.011	-0.036	0.000
190	A	104	LEU	0	0.088	-0.116	7.125	0.221	0.221	0.000	0.000	0.000	0.000
191	A	104	LEU	0	-0.057	0.138	8.199	0.040	0.040	0.000	0.000	0.000	0.000
192	A	105	SER	0	0.060	-0.103	7.118	-0.171	-0.171	0.000	0.000	0.000	0.000
193	A	105	SER	0	-0.063	0.074	8.158	-0.038	-0.038	0.000	0.000	0.000	0.000
194	A	106	LEU	0	0.049	-0.100	9.224	0.060	0.060	0.000	0.000	0.000	0.000
195	A	106	LEU	0	-0.118	0.091	11.375	0.021	0.021	0.000	0.000	0.000	0.000
196	A	107	GLU	0	0.120	-0.111	12.042	0.018	0.018	0.000	0.000	0.000	0.000
197	A	107	GLU	-1	-0.937	-0.791	12.113	-0.568	-0.568	0.000	0.000	0.000	0.000
198	A	108	GLY	0	-0.023	-0.119	14.270	0.040	0.040	0.000	0.000	0.000	0.000
199	A	109	ILE	0	0.076	-0.033	17.213	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	109	ILE	0	-0.064	0.129	18.446	0.001	0.001	0.000	0.000	0.000	0.000
201	A	110	VAL	0	0.036	-0.119	20.142	0.006	0.006	0.000	0.000	0.000	0.000
202	A	110	VAL	0	-0.094	0.096	22.116	0.000	0.000	0.000	0.000	0.000	0.000
203	A	111	VAL	0	0.016	-0.116	23.450	0.006	0.006	0.000	0.000	0.000	0.000
204	A	111	VAL	0	-0.080	0.117	23.858	0.002	0.002	0.000	0.000	0.000	0.000
205	A	112	GLN	0	0.118	-0.125	26.161	0.010	0.010	0.000	0.000	0.000	0.000
206	A	112	GLN	0	-0.129	0.095	29.030	0.004	0.004	0.000	0.000	0.000	0.000
207	A	113	ARG	0	0.095	-0.098	28.125	-0.011	-0.011	0.000	0.000	0.000	0.000
208	A	113	ARG	1	0.867	1.085	28.319	0.107	0.107	0.000	0.000	0.000	0.000
209	A	114	ALA	0	0.079	-0.082	30.291	0.008	0.008	0.000	0.000	0.000	0.000
210	A	114	ALA	0	-0.046	0.107	32.714	0.001	0.001	0.000	0.000	0.000	0.000
211	A	115	GLU	0	0.078	-0.102	32.569	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	115	GLU	-1	-0.995	-0.843	35.616	-0.078	-0.078	0.000	0.000	0.000	0.000
213	A	116	CYS	0	0.107	-0.092	35.026	0.006	0.006	0.000	0.000	0.000	0.000
214	A	116	CYS	0	-0.167	0.095	34.823	0.001	0.001	0.000	0.000	0.000	0.000
215	A	117	ARG	0	0.041	-0.163	36.551	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	117	ARG	1	0.809	1.082	39.369	0.069	0.069	0.000	0.000	0.000	0.000
217	A	118	PRO	0	0.024	-0.106	40.189	0.000	0.000	0.000	0.000	0.000	0.000
218	A	119	ALA	0	-0.070	-0.013	42.037	0.003	0.003	0.000	0.000	0.000	0.000
219	A	119	ALA	0	0.062	0.034	42.966	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)