FMO DATABASE

FMODB ID: GYRG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-778679.20221
FMO2-HF: Nuclear repulsion	734780.807969
FMO2-HF: Total energy	-43898.394241
FMO2-MP2: Total energy	-44028.070346

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.
-1.893	0.938	4.459	-4.021	-3.27	-0.025

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 : 0.171 / q_NPA : 0.056

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	-1.026	-0.868	3.944	-0.404	0.004	0.000	-0.119	-0.289	0.000
5	A	4	ARG	0	0.159	-0.090	3.800	-1.022	0.179	-0.014	-0.652	-0.535	0.002
6	A	4	ARG	1	0.830	1.046	8.059	0.609	0.609	0.000	0.000	0.000	0.000
7	A	5	GLY	0	-0.046	-0.116	6.800	0.262	0.262	0.000	0.000	0.000	0.000
8	A	6	GLU	0	0.098	-0.021	4.227	0.275	0.357	0.000	-0.027	-0.055	0.000
9	A	6	GLU	-1	-0.945	-0.809	2.369	-2.049	-0.988	4.474	-3.195	-2.341	-0.027
10	A	7	LEU	0	0.098	-0.092	5.467	-0.313	-0.313	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.162	0.088	8.532	0.038	0.038	0.000	0.000	0.000	0.000
12	A	8	ASP	0	0.122	-0.101	5.718	0.291	0.291	0.000	0.000	0.000	0.000
13	A	8	ASP	-1	-0.887	-0.776	5.390	-1.534	-1.534	0.000	0.000	0.000	0.000
14	A	9	LEU	0	0.029	-0.119	6.342	0.016	0.016	0.000	0.000	0.000	0.000
15	A	9	LEU	0	-0.058	0.100	8.413	0.033	0.033	0.000	0.000	0.000	0.000
16	A	10	THR	0	-0.014	-0.114	9.094	0.096	0.096	0.000	0.000	0.000	0.000
17	A	10	THR	0	-0.037	0.098	8.467	0.016	0.016	0.000	0.000	0.000	0.000
18	A	11	GLY	0	0.096	-0.062	11.029	0.072	0.072	0.000	0.000	0.000	0.000
19	A	12	ALA	0	0.121	0.014	13.361	0.049	0.049	0.000	0.000	0.000	0.000
20	A	12	ALA	0	-0.078	0.103	13.951	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	13	LYS	0	0.063	-0.093	14.071	0.022	0.022	0.000	0.000	0.000	0.000
22	A	13	LYS	1	0.879	1.053	12.723	0.010	0.010	0.000	0.000	0.000	0.000
23	A	14	GLN	0	0.019	-0.111	15.248	0.041	0.041	0.000	0.000	0.000	0.000
24	A	14	GLN	0	-0.063	0.094	13.877	0.007	0.007	0.000	0.000	0.000	0.000
25	A	15	ASN	0	0.104	-0.045	16.631	0.009	0.009	0.000	0.000	0.000	0.000
26	A	15	ASN	0	-0.158	0.051	20.098	0.004	0.004	0.000	0.000	0.000	0.000
27	A	16	THR	0	-0.032	-0.132	17.882	0.025	0.025	0.000	0.000	0.000	0.000
28	A	16	THR	0	-0.002	0.089	16.323	0.012	0.012	0.000	0.000	0.000	0.000
29	A	17	GLY	0	0.014	-0.062	19.290	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	18	VAL	0	0.024	-0.034	22.002	0.004	0.004	0.000	0.000	0.000	0.000
31	A	18	VAL	0	-0.036	0.135	20.099	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	19	TRP	0	0.097	-0.105	23.101	0.009	0.009	0.000	0.000	0.000	0.000
33	A	19	TRP	0	-0.071	0.083	26.626	0.005	0.005	0.000	0.000	0.000	0.000
34	A	20	LEU	0	0.149	-0.084	25.393	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	20	LEU	0	-0.100	0.113	24.779	0.001	0.001	0.000	0.000	0.000	0.000
36	A	21	VAL	0	0.008	-0.136	26.767	0.010	0.010	0.000	0.000	0.000	0.000
37	A	21	VAL	0	-0.086	0.100	28.884	0.001	0.001	0.000	0.000	0.000	0.000
38	A	22	LYS	0	0.200	-0.042	29.818	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	22	LYS	1	0.738	0.999	32.365	0.096	0.096	0.000	0.000	0.000	0.000
40	A	23	VAL	0	-0.003	-0.159	32.161	0.009	0.009	0.000	0.000	0.000	0.000
41	A	23	VAL	0	-0.058	0.138	31.129	0.000	0.000	0.000	0.000	0.000	0.000
42	A	24	PRO	0	0.013	-0.098	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	25	LYS	0	0.104	0.007	35.138	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	25	LYS	1	0.934	1.108	31.741	0.133	0.133	0.000	0.000	0.000	0.000
45	A	26	TYR	0	0.123	-0.072	36.182	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	26	TYR	0	-0.033	0.084	40.147	0.001	0.001	0.000	0.000	0.000	0.000
47	A	27	LEU	0	0.117	-0.073	36.800	0.001	0.001	0.000	0.000	0.000	0.000
48	A	27	LEU	0	-0.086	0.102	35.431	0.000	0.000	0.000	0.000	0.000	0.000
49	A	28	SER	0	0.037	-0.079	32.581	0.001	0.001	0.000	0.000	0.000	0.000
50	A	28	SER	0	-0.042	0.058	31.699	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	29	GLN	0	0.075	-0.093	33.035	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	29	GLN	0	-0.099	0.072	35.400	0.000	0.000	0.000	0.000	0.000	0.000
53	A	30	GLN	0	0.121	-0.091	35.358	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	30	GLN	0	-0.150	0.076	37.115	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	31	TRP	0	0.051	-0.087	32.377	0.004	0.004	0.000	0.000	0.000	0.000
56	A	31	TRP	0	-0.088	0.063	30.077	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	32	ALA	0	0.120	-0.073	31.571	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	32	ALA	0	-0.087	0.098	32.263	0.000	0.000	0.000	0.000	0.000	0.000
59	A	33	LYS	0	-0.021	-0.106	32.614	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	33	LYS	1	0.752	0.986	36.751	0.084	0.084	0.000	0.000	0.000	0.000
61	A	34	ALA	0	0.120	-0.086	32.680	0.009	0.009	0.000	0.000	0.000	0.000
62	A	34	ALA	0	-0.058	0.110	31.752	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	35	SER	0	-0.035	-0.097	32.855	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	35	SER	0	-0.013	0.093	34.786	0.002	0.002	0.000	0.000	0.000	0.000
65	A	36	GLY	0	0.027	-0.098	32.784	0.000	0.000	0.000	0.000	0.000	0.000
66	A	37	ARG	0	0.050	-0.020	29.527	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	37	ARG	1	0.896	1.078	29.977	0.084	0.084	0.000	0.000	0.000	0.000
68	A	38	GLY	0	-0.001	-0.074	28.508	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	39	GLU	0	0.064	-0.027	29.895	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	39	GLU	-1	-0.993	-0.850	31.104	-0.088	-0.088	0.000	0.000	0.000	0.000
71	A	40	VAL	0	0.067	-0.130	31.800	0.005	0.005	0.000	0.000	0.000	0.000
72	A	40	VAL	0	-0.056	0.139	31.229	0.000	0.000	0.000	0.000	0.000	0.000
73	A	41	GLY	0	0.010	-0.107	33.638	0.006	0.006	0.000	0.000	0.000	0.000
74	A	42	LYS	0	0.016	-0.007	33.922	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	42	LYS	1	0.897	1.065	34.981	0.073	0.073	0.000	0.000	0.000	0.000
76	A	43	LEU	0	0.142	-0.082	32.995	0.003	0.003	0.000	0.000	0.000	0.000
77	A	43	LEU	0	-0.105	0.111	30.850	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	44	ARG	0	0.070	-0.109	34.431	0.001	0.001	0.000	0.000	0.000	0.000
79	A	44	ARG	1	0.829	1.072	38.517	0.054	0.054	0.000	0.000	0.000	0.000
80	A	45	ILE	0	0.124	-0.094	35.950	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	45	ILE	0	-0.097	0.095	32.633	0.000	0.000	0.000	0.000	0.000	0.000
82	A	46	ALA	0	0.098	-0.100	37.230	0.002	0.002	0.000	0.000	0.000	0.000
83	A	46	ALA	0	-0.097	0.108	41.612	0.000	0.000	0.000	0.000	0.000	0.000
84	A	47	LYS	0	0.062	-0.119	40.724	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	47	LYS	1	0.883	1.080	35.433	0.055	0.055	0.000	0.000	0.000	0.000
86	A	48	THR	0	0.072	-0.022	41.695	0.002	0.002	0.000	0.000	0.000	0.000
87	A	48	THR	0	-0.038	0.062	45.358	0.000	0.000	0.000	0.000	0.000	0.000
88	A	49	GLN	0	0.123	-0.125	44.312	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	49	GLN	0	-0.078	0.122	47.831	0.001	0.001	0.000	0.000	0.000	0.000
90	A	50	GLY	0	-0.027	-0.103	43.705	0.000	0.000	0.000	0.000	0.000	0.000
91	A	51	ARG	0	0.107	-0.007	43.503	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	51	ARG	1	0.762	1.004	44.400	0.047	0.047	0.000	0.000	0.000	0.000
93	A	52	THR	0	-0.034	-0.088	39.524	0.002	0.002	0.000	0.000	0.000	0.000
94	A	52	THR	0	-0.008	0.056	37.519	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	53	GLU	0	0.117	-0.086	40.950	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	53	GLU	-1	-0.937	-0.764	42.335	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	54	VAL	0	0.055	-0.101	36.706	0.002	0.002	0.000	0.000	0.000	0.000
98	A	54	VAL	0	-0.066	0.088	34.576	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	55	SER	0	0.006	-0.096	37.665	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	55	SER	0	-0.064	0.010	39.860	0.000	0.000	0.000	0.000	0.000	0.000
101	A	56	PHE	0	0.096	-0.067	35.929	0.000	0.000	0.000	0.000	0.000	0.000
102	A	56	PHE	0	-0.052	0.097	33.534	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	57	THR	0	0.002	-0.093	37.000	0.001	0.001	0.000	0.000	0.000	0.000
104	A	57	THR	0	-0.014	0.086	39.649	0.002	0.002	0.000	0.000	0.000	0.000
105	A	58	LEU	0	0.087	-0.095	37.529	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	58	LEU	0	-0.074	0.087	36.603	0.000	0.000	0.000	0.000	0.000	0.000
107	A	59	ASN	0	0.075	-0.037	37.655	0.005	0.005	0.000	0.000	0.000	0.000
108	A	59	ASN	0	-0.040	0.063	35.709	0.001	0.001	0.000	0.000	0.000	0.000
109	A	60	GLU	0	0.106	-0.126	38.966	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	60	GLU	-1	-0.989	-0.824	42.329	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	61	ASP	0	0.059	-0.115	39.442	0.003	0.003	0.000	0.000	0.000	0.000
112	A	61	ASP	-1	-0.962	-0.844	38.577	-0.071	-0.071	0.000	0.000	0.000	0.000
113	A	62	LEU	0	0.073	-0.092	38.300	0.002	0.002	0.000	0.000	0.000	0.000
114	A	62	LEU	0	-0.077	0.097	35.130	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	63	ALA	0	0.071	-0.095	39.595	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	63	ALA	0	-0.077	0.100	42.237	0.001	0.001	0.000	0.000	0.000	0.000
117	A	64	ASN	0	-0.003	-0.084	42.645	0.002	0.002	0.000	0.000	0.000	0.000
118	A	64	ASN	0	-0.139	0.050	44.431	0.002	0.002	0.000	0.000	0.000	0.000
119	A	65	ILE	0	0.163	-0.087	41.879	0.004	0.004	0.000	0.000	0.000	0.000
120	A	65	ILE	0	-0.082	0.117	39.588	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	66	HIS	0	0.027	-0.101	43.111	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	66	HIS	0	-0.040	0.079	45.715	0.000	0.000	0.000	0.000	0.000	0.000
123	A	67	ASP	0	0.199	-0.023	45.077	0.000	0.000	0.000	0.000	0.000	0.000
124	A	67	ASP	-1	-0.972	-0.853	42.758	-0.076	-0.076	0.000	0.000	0.000	0.000
125	A	68	ILE	0	-0.008	-0.164	45.745	0.002	0.002	0.000	0.000	0.000	0.000
126	A	68	ILE	0	-0.068	0.116	47.722	0.000	0.000	0.000	0.000	0.000	0.000
127	A	69	GLY	0	0.004	-0.109	49.182	0.000	0.000	0.000	0.000	0.000	0.000
128	A	70	GLY	0	-0.014	-0.008	49.710	0.002	0.002	0.000	0.000	0.000	0.000
129	A	71	LYS	0	0.018	0.030	50.119	0.001	0.001	0.000	0.000	0.000	0.000
130	A	71	LYS	1	0.783	1.020	46.320	0.056	0.056	0.000	0.000	0.000	0.000
131	A	72	PRO	0	0.048	-0.110	51.152	0.001	0.001	0.000	0.000	0.000	0.000
132	A	73	ALA	0	0.169	0.037	54.469	0.000	0.000	0.000	0.000	0.000	0.000
133	A	73	ALA	0	-0.096	0.111	55.397	0.000	0.000	0.000	0.000	0.000	0.000
134	A	74	SER	0	-0.020	-0.050	54.055	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	74	SER	0	-0.010	0.054	54.848	0.000	0.000	0.000	0.000	0.000	0.000
136	A	75	VAL	0	0.039	-0.138	51.341	0.000	0.000	0.000	0.000	0.000	0.000
137	A	75	VAL	0	-0.012	0.129	50.086	0.000	0.000	0.000	0.000	0.000	0.000
138	A	76	SER	0	-0.018	0.002	50.476	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	76	SER	0	-0.091	-0.015	50.491	0.000	0.000	0.000	0.000	0.000	0.000
140	A	77	ALA	0	0.181	-0.065	48.132	0.000	0.000	0.000	0.000	0.000	0.000
141	A	77	ALA	0	-0.058	0.101	47.531	0.000	0.000	0.000	0.000	0.000	0.000
142	A	78	PRO	0	0.000	-0.118	42.642	0.000	0.000	0.000	0.000	0.000	0.000
143	A	79	ARG	0	0.070	0.023	44.340	0.002	0.002	0.000	0.000	0.000	0.000
144	A	79	ARG	1	0.844	1.039	44.429	0.050	0.050	0.000	0.000	0.000	0.000
145	A	80	GLU	0	0.138	-0.123	41.986	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	80	GLU	-1	-0.920	-0.744	41.719	-0.057	-0.057	0.000	0.000	0.000	0.000
147	A	81	HIS	0	-0.024	-0.137	39.576	0.003	0.003	0.000	0.000	0.000	0.000
148	A	81	HIS	0	-0.096	0.106	38.738	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	82	PRO	0	0.096	-0.065	39.171	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	83	PHE	0	0.071	-0.017	36.689	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	83	PHE	0	-0.052	0.098	32.309	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	84	VAL	0	0.105	-0.070	37.608	0.004	0.004	0.000	0.000	0.000	0.000
153	A	84	VAL	0	-0.111	0.091	38.696	0.000	0.000	0.000	0.000	0.000	0.000
154	A	85	LEU	0	0.025	-0.132	35.382	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	85	LEU	0	-0.043	0.120	34.446	0.000	0.000	0.000	0.000	0.000	0.000
156	A	86	GLN	0	0.081	-0.114	34.278	0.006	0.006	0.000	0.000	0.000	0.000
157	A	86	GLN	0	-0.044	0.098	33.391	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	87	SER	0	0.064	-0.039	33.354	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	87	SER	0	-0.009	0.066	33.952	0.000	0.000	0.000	0.000	0.000	0.000
160	A	88	VAL	0	0.010	-0.120	28.932	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	88	VAL	0	-0.039	0.126	26.913	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	89	GLY	0	-0.003	-0.106	28.889	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	90	GLY	0	0.002	0.006	30.181	0.002	0.002	0.000	0.000	0.000	0.000
164	A	91	GLN	0	0.123	-0.017	27.602	0.001	0.001	0.000	0.000	0.000	0.000
165	A	91	GLN	0	-0.076	0.081	26.044	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	92	THR	0	-0.020	-0.066	23.383	0.003	0.003	0.000	0.000	0.000	0.000
167	A	92	THR	0	-0.009	0.090	21.495	0.003	0.003	0.000	0.000	0.000	0.000
168	A	93	LEU	0	0.050	-0.076	22.316	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	93	LEU	0	-0.102	0.077	23.278	0.001	0.001	0.000	0.000	0.000	0.000
170	A	94	THR	0	0.033	-0.062	17.989	0.015	0.015	0.000	0.000	0.000	0.000
171	A	94	THR	0	0.002	0.062	17.067	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	95	VAL	0	0.115	-0.083	17.585	0.007	0.007	0.000	0.000	0.000	0.000
173	A	95	VAL	0	-0.105	0.095	16.973	0.005	0.005	0.000	0.000	0.000	0.000
174	A	96	PHE	0	0.062	-0.091	13.822	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	96	PHE	0	-0.082	0.096	12.773	0.015	0.015	0.000	0.000	0.000	0.000
176	A	97	THR	0	0.019	-0.113	12.806	0.069	0.069	0.000	0.000	0.000	0.000
177	A	97	THR	0	-0.076	0.020	12.424	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	98	GLU	0	0.160	-0.086	11.798	-0.122	-0.122	0.000	0.000	0.000	0.000
179	A	98	GLU	-1	-1.000	-0.817	12.493	-0.546	-0.546	0.000	0.000	0.000	0.000
180	A	99	SER	0	-0.061	-0.091	11.205	0.133	0.133	0.000	0.000	0.000	0.000
181	A	99	SER	0	-0.047	0.042	10.086	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	100	SER	0	0.111	-0.056	12.452	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	100	SER	0	-0.036	0.058	14.631	0.015	0.015	0.000	0.000	0.000	0.000
184	A	101	SER	0	-0.053	-0.063	10.473	0.118	0.118	0.000	0.000	0.000	0.000
185	A	101	SER	0	-0.053	0.033	9.537	-0.110	-0.110	0.000	0.000	0.000	0.000
186	A	102	ASP	0	-0.015	-0.099	9.969	-0.151	-0.151	0.000	0.000	0.000	0.000
187	A	102	ASP	-1	-0.953	-0.852	10.554	-0.670	-0.670	0.000	0.000	0.000	0.000
188	A	103	LYS	0	0.172	-0.062	7.089	-0.018	-0.018	0.000	0.000	0.000	0.000
189	A	103	LYS	1	0.738	0.986	4.045	3.028	3.107	-0.001	-0.028	-0.050	0.000
190	A	104	LEU	0	0.105	-0.118	7.160	0.218	0.218	0.000	0.000	0.000	0.000
191	A	104	LEU	0	-0.081	0.130	8.148	0.037	0.037	0.000	0.000	0.000	0.000
192	A	105	SER	0	0.078	-0.124	7.148	-0.209	-0.209	0.000	0.000	0.000	0.000
193	A	105	SER	0	-0.065	0.060	8.373	-0.077	-0.077	0.000	0.000	0.000	0.000
194	A	106	LEU	0	0.059	-0.070	9.253	0.078	0.078	0.000	0.000	0.000	0.000
195	A	106	LEU	0	-0.147	0.073	11.322	0.026	0.026	0.000	0.000	0.000	0.000
196	A	107	GLU	0	0.079	-0.128	12.064	0.009	0.009	0.000	0.000	0.000	0.000
197	A	107	GLU	-1	-0.900	-0.751	11.913	-0.664	-0.664	0.000	0.000	0.000	0.000
198	A	108	GLY	0	-0.017	-0.115	14.297	0.041	0.041	0.000	0.000	0.000	0.000
199	A	109	ILE	0	0.066	-0.020	17.235	-0.023	-0.023	0.000	0.000	0.000	0.000
200	A	109	ILE	0	-0.075	0.116	18.627	0.001	0.001	0.000	0.000	0.000	0.000
201	A	110	VAL	0	0.059	-0.109	20.160	0.006	0.006	0.000	0.000	0.000	0.000
202	A	110	VAL	0	-0.104	0.095	22.092	0.001	0.001	0.000	0.000	0.000	0.000
203	A	111	VAL	0	0.036	-0.118	23.472	0.008	0.008	0.000	0.000	0.000	0.000
204	A	111	VAL	0	-0.089	0.113	23.887	0.002	0.002	0.000	0.000	0.000	0.000
205	A	112	GLN	0	0.118	-0.110	26.180	0.011	0.011	0.000	0.000	0.000	0.000
206	A	112	GLN	0	-0.143	0.076	29.088	0.004	0.004	0.000	0.000	0.000	0.000
207	A	113	ARG	0	0.133	-0.103	28.150	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	113	ARG	1	0.800	1.066	28.501	0.115	0.115	0.000	0.000	0.000	0.000
209	A	114	ALA	0	0.067	-0.086	30.316	0.009	0.009	0.000	0.000	0.000	0.000
210	A	114	ALA	0	-0.044	0.112	32.690	0.001	0.001	0.000	0.000	0.000	0.000
211	A	115	GLU	0	0.089	-0.084	32.598	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	115	GLU	-1	-0.921	-0.799	35.462	-0.086	-0.086	0.000	0.000	0.000	0.000
213	A	116	CYS	0	0.101	-0.110	35.017	0.007	0.007	0.000	0.000	0.000	0.000
214	A	116	CYS	0	-0.132	0.116	34.740	0.000	0.000	0.000	0.000	0.000	0.000
215	A	117	ARG	0	0.010	-0.166	36.497	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	117	ARG	1	0.817	1.076	39.410	0.076	0.076	0.000	0.000	0.000	0.000
217	A	118	PRO	0	0.022	-0.105	40.138	0.000	0.000	0.000	0.000	0.000	0.000
218	A	119	ALA	0	-0.070	-0.015	41.992	0.004	0.004	0.000	0.000	0.000	0.000
219	A	119	ALA	0	0.065	0.035	42.835	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)