FMO DATABASE

FMODB ID: 7YJ2K

Calculation Name: 1C28-B-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 1C28

Chain ID: B

ChEMBL ID:

UniProt ID: Q60994

Base Structure: X-ray

Registration Date: 2025-07-11

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1029399.291591
FMO2-HF: Nuclear repulsion	981542.6166
FMO2-HF: Total energy	-47856.674991
FMO2-MP2: Total energy	-47997.515668

3D Structure

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(B:113:MET)

Summations of interaction energy for fragment #1(B:113:MET)

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.
-1.075	-0.536	0.488	1.638	-2.666	0.007

Interaction energy analysis for fragmet #1(B:113:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.122 / q_NPA : -0.006

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	B	114	TYR	0	-0.048	0.105	3.967	0.278	0.769	0.004	-0.224	-0.270	0.000
5	B	115	ARG	0	0.154	-0.081	3.881	-3.686	-0.442	-0.017	-2.012	-1.216	0.000
6	B	115	ARG	1	0.821	1.039	6.786	-0.934	-0.934	0.000	0.000	0.000	0.000
7	B	116	SER	0	0.092	-0.099	5.857	0.722	0.722	0.000	0.000	0.000	0.000
8	B	116	SER	0	-0.050	0.085	6.321	0.061	0.061	0.000	0.000	0.000	0.000
9	B	117	ALA	0	0.124	-0.076	7.928	-0.321	-0.321	0.000	0.000	0.000	0.000
10	B	117	ALA	0	-0.080	0.093	11.132	0.004	0.004	0.000	0.000	0.000	0.000
11	B	118	PHE	0	-0.018	-0.118	11.636	0.146	0.146	0.000	0.000	0.000	0.000
12	B	118	PHE	0	-0.016	0.117	13.876	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	119	SER	0	0.094	-0.073	15.233	-0.069	-0.069	0.000	0.000	0.000	0.000
14	B	119	SER	0	-0.079	0.054	18.248	0.009	0.009	0.000	0.000	0.000	0.000
15	B	120	VAL	0	-0.032	-0.109	18.809	0.043	0.043	0.000	0.000	0.000	0.000
16	B	120	VAL	0	-0.045	0.117	19.347	0.000	0.000	0.000	0.000	0.000	0.000
17	B	121	GLY	0	0.105	-0.085	21.858	-0.027	-0.027	0.000	0.000	0.000	0.000
18	B	122	LEU	0	0.104	-0.015	25.623	0.015	0.015	0.000	0.000	0.000	0.000
19	B	122	LEU	0	-0.073	0.121	28.161	-0.001	-0.001	0.000	0.000	0.000	0.000
20	B	123	GLU	0	0.018	-0.122	29.120	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	123	GLU	-1	-0.819	-0.771	31.629	0.045	0.045	0.000	0.000	0.000	0.000
22	B	124	THR	0	-0.016	-0.096	32.701	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	124	THR	0	0.025	0.078	33.320	-0.002	-0.002	0.000	0.000	0.000	0.000
24	B	125	ARG	0	0.001	-0.094	34.231	0.000	0.000	0.000	0.000	0.000	0.000
25	B	125	ARG	1	0.805	0.988	33.650	0.004	0.004	0.000	0.000	0.000	0.000
26	B	126	VAL	0	0.140	-0.044	35.260	-0.008	-0.008	0.000	0.000	0.000	0.000
27	B	126	VAL	0	-0.121	0.093	35.204	0.001	0.001	0.000	0.000	0.000	0.000
28	B	127	THR	0	0.006	-0.114	31.728	0.007	0.007	0.000	0.000	0.000	0.000
29	B	127	THR	0	-0.051	0.044	30.252	0.001	0.001	0.000	0.000	0.000	0.000
30	B	128	VAL	0	0.037	-0.122	31.236	-0.001	-0.001	0.000	0.000	0.000	0.000
31	B	128	VAL	0	-0.083	0.124	30.113	0.001	0.001	0.000	0.000	0.000	0.000
32	B	129	PRO	0	0.042	-0.098	31.448	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	130	ASN	0	0.031	0.033	32.029	0.005	0.005	0.000	0.000	0.000	0.000
34	B	130	ASN	0	-0.074	0.083	33.674	0.000	0.000	0.000	0.000	0.000	0.000
35	B	131	VAL	0	0.089	-0.090	29.262	-0.005	-0.005	0.000	0.000	0.000	0.000
36	B	131	VAL	0	-0.056	0.104	28.892	0.002	0.002	0.000	0.000	0.000	0.000
37	B	132	PRO	0	-0.015	-0.125	24.066	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	133	ILE	0	0.087	0.014	26.066	0.017	0.017	0.000	0.000	0.000	0.000
39	B	133	ILE	0	-0.095	0.093	26.112	-0.001	-0.001	0.000	0.000	0.000	0.000
40	B	134	ARG	0	0.080	-0.086	24.992	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	134	ARG	1	0.771	1.027	25.677	-0.023	-0.023	0.000	0.000	0.000	0.000
42	B	135	PHE	0	0.097	-0.115	24.372	0.009	0.009	0.000	0.000	0.000	0.000
43	B	135	PHE	0	-0.110	0.093	23.312	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	136	THR	0	0.042	-0.055	24.251	0.011	0.011	0.000	0.000	0.000	0.000
45	B	136	THR	0	-0.016	0.063	27.134	-0.002	-0.002	0.000	0.000	0.000	0.000
46	B	137	LYS	0	0.138	-0.064	25.375	0.023	0.023	0.000	0.000	0.000	0.000
47	B	137	LYS	1	0.662	0.981	26.124	-0.052	-0.052	0.000	0.000	0.000	0.000
48	B	138	ILE	0	0.055	-0.131	21.707	-0.026	-0.026	0.000	0.000	0.000	0.000
49	B	138	ILE	0	-0.088	0.108	19.699	0.005	0.005	0.000	0.000	0.000	0.000
50	B	139	PHE	0	0.086	-0.090	21.455	0.019	0.019	0.000	0.000	0.000	0.000
51	B	139	PHE	0	-0.099	0.095	21.140	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	140	TYR	0	0.143	-0.100	17.248	0.026	0.026	0.000	0.000	0.000	0.000
53	B	140	TYR	0	-0.165	0.066	11.505	0.026	0.026	0.000	0.000	0.000	0.000
54	B	141	ASN	0	0.068	-0.076	15.125	-0.053	-0.053	0.000	0.000	0.000	0.000
55	B	141	ASN	0	-0.077	0.070	15.246	-0.001	-0.001	0.000	0.000	0.000	0.000
56	B	142	GLN	0	0.157	-0.065	13.446	-0.009	-0.009	0.000	0.000	0.000	0.000
57	B	142	GLN	0	-0.120	0.069	12.825	-0.035	-0.035	0.000	0.000	0.000	0.000
58	B	143	GLN	0	0.023	-0.083	10.023	0.117	0.117	0.000	0.000	0.000	0.000
59	B	143	GLN	0	-0.027	0.115	8.254	-0.202	-0.202	0.000	0.000	0.000	0.000
60	B	144	ASN	0	0.056	-0.072	11.134	0.042	0.042	0.000	0.000	0.000	0.000
61	B	144	ASN	0	-0.103	0.069	14.133	-0.074	-0.074	0.000	0.000	0.000	0.000
62	B	145	HIS	0	0.157	-0.071	11.506	-0.016	-0.016	0.000	0.000	0.000	0.000
63	B	145	HIS	0	-0.120	0.052	6.969	0.202	0.202	0.000	0.000	0.000	0.000
64	B	146	TYR	0	0.106	-0.078	12.774	-0.098	-0.098	0.000	0.000	0.000	0.000
65	B	146	TYR	0	-0.104	0.081	16.356	-0.008	-0.008	0.000	0.000	0.000	0.000
66	B	147	ASP	0	0.064	-0.090	16.273	0.064	0.064	0.000	0.000	0.000	0.000
67	B	147	ASP	-1	-0.813	-0.702	18.617	0.092	0.092	0.000	0.000	0.000	0.000
68	B	148	GLY	0	0.042	-0.095	19.248	-0.033	-0.033	0.000	0.000	0.000	0.000
69	B	149	SER	0	0.019	-0.017	22.689	-0.018	-0.018	0.000	0.000	0.000	0.000
70	B	149	SER	0	-0.058	0.063	22.724	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	150	THR	0	-0.037	-0.127	22.775	-0.009	-0.009	0.000	0.000	0.000	0.000
72	B	150	THR	0	-0.054	0.062	21.391	-0.012	-0.012	0.000	0.000	0.000	0.000
73	B	151	GLY	0	0.029	-0.083	22.673	-0.019	-0.019	0.000	0.000	0.000	0.000
74	B	152	LYS	0	0.035	-0.024	19.716	-0.023	-0.023	0.000	0.000	0.000	0.000
75	B	152	LYS	1	0.791	1.044	19.190	0.111	0.111	0.000	0.000	0.000	0.000
76	B	153	PHE	0	0.155	-0.050	15.553	0.067	0.067	0.000	0.000	0.000	0.000
77	B	153	PHE	0	-0.117	0.081	10.272	0.002	0.002	0.000	0.000	0.000	0.000
78	B	154	TYR	0	0.033	-0.118	14.058	-0.072	-0.072	0.000	0.000	0.000	0.000
79	B	154	TYR	0	-0.113	0.061	14.093	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	155	CYS	0	0.118	-0.119	10.458	0.137	0.137	0.000	0.000	0.000	0.000
81	B	155	CYS	0	-0.167	0.141	9.745	-0.093	-0.093	0.000	0.000	0.000	0.000
82	B	156	ASN	0	0.099	-0.083	8.602	-0.176	-0.176	0.000	0.000	0.000	0.000
83	B	156	ASN	0	-0.102	0.070	8.087	-0.063	-0.063	0.000	0.000	0.000	0.000
84	B	157	ILE	0	0.049	-0.099	4.685	0.129	0.192	-0.002	-0.007	-0.056	0.000
85	B	157	ILE	0	-0.086	0.100	2.567	1.146	-0.153	0.425	1.514	-0.640	0.003
86	B	158	PRO	0	0.018	-0.073	4.918	-0.017	-0.001	-0.001	-0.007	-0.007	0.000
87	B	159	GLY	0	0.069	0.020	5.455	-1.594	-1.616	-0.002	-0.001	0.025	0.000
88	B	160	LEU	0	0.139	0.017	7.759	0.504	0.504	0.000	0.000	0.000	0.000
89	B	160	LEU	0	-0.132	0.099	10.770	0.008	0.008	0.000	0.000	0.000	0.000
90	B	161	TYR	0	0.064	-0.130	10.161	-0.177	-0.177	0.000	0.000	0.000	0.000
91	B	161	TYR	0	-0.075	0.095	7.586	0.197	0.197	0.000	0.000	0.000	0.000
92	B	162	TYR	0	0.115	-0.079	12.087	0.027	0.027	0.000	0.000	0.000	0.000
93	B	162	TYR	0	-0.059	0.105	15.255	0.018	0.018	0.000	0.000	0.000	0.000
94	B	163	PHE	0	0.008	-0.119	15.333	0.020	0.020	0.000	0.000	0.000	0.000
95	B	163	PHE	0	-0.053	0.101	14.378	0.005	0.005	0.000	0.000	0.000	0.000
96	B	164	SER	0	0.086	-0.072	18.028	-0.016	-0.016	0.000	0.000	0.000	0.000
97	B	164	SER	0	-0.023	0.078	20.593	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	165	TYR	0	0.010	-0.104	21.379	0.018	0.018	0.000	0.000	0.000	0.000
99	B	165	TYR	0	-0.052	0.086	23.226	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	166	HIS	0	0.118	-0.101	24.328	-0.015	-0.015	0.000	0.000	0.000	0.000
101	B	166	HIS	0	-0.098	0.088	28.024	0.008	0.008	0.000	0.000	0.000	0.000
102	B	167	ILE	0	-0.033	-0.085	27.983	0.013	0.013	0.000	0.000	0.000	0.000
103	B	167	ILE	0	-0.040	0.094	27.461	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	168	THR	0	0.121	-0.060	30.095	-0.010	-0.010	0.000	0.000	0.000	0.000
105	B	168	THR	0	-0.001	0.077	34.034	0.005	0.005	0.000	0.000	0.000	0.000
106	B	169	VAL	0	-0.002	-0.087	33.154	0.004	0.004	0.000	0.000	0.000	0.000
107	B	169	VAL	0	-0.090	0.085	32.654	-0.002	-0.002	0.000	0.000	0.000	0.000
108	B	170	TYR	0	0.029	-0.075	35.121	0.002	0.002	0.000	0.000	0.000	0.000
109	B	170	TYR	0	-0.088	0.077	38.968	0.003	0.003	0.000	0.000	0.000	0.000
110	B	171	MET	0	0.146	-0.096	38.367	0.006	0.006	0.000	0.000	0.000	0.000
111	B	171	MET	0	-0.073	0.097	34.957	-0.004	-0.004	0.000	0.000	0.000	0.000
112	B	172	LYS	0	0.099	-0.074	39.519	-0.005	-0.005	0.000	0.000	0.000	0.000
113	B	172	LYS	1	0.728	0.972	43.356	0.055	0.055	0.000	0.000	0.000	0.000
114	B	173	ASP	0	0.003	-0.108	40.383	-0.001	-0.001	0.000	0.000	0.000	0.000
115	B	173	ASP	-1	-0.845	-0.745	41.772	-0.061	-0.061	0.000	0.000	0.000	0.000
116	B	174	VAL	0	0.053	-0.092	36.849	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	174	VAL	0	-0.034	0.108	34.943	0.000	0.000	0.000	0.000	0.000	0.000
118	B	175	LYS	0	0.092	-0.093	33.866	0.003	0.003	0.000	0.000	0.000	0.000
119	B	175	LYS	1	0.822	1.003	32.940	0.119	0.119	0.000	0.000	0.000	0.000
120	B	176	VAL	0	0.056	-0.120	30.367	0.006	0.006	0.000	0.000	0.000	0.000
121	B	176	VAL	0	-0.011	0.124	28.353	0.001	0.001	0.000	0.000	0.000	0.000
122	B	177	SER	0	0.046	-0.081	26.909	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	177	SER	0	-0.084	0.016	25.475	-0.005	-0.005	0.000	0.000	0.000	0.000
124	B	178	LEU	0	0.133	-0.043	22.203	0.026	0.026	0.000	0.000	0.000	0.000
125	B	178	LEU	0	-0.084	0.096	20.315	-0.007	-0.007	0.000	0.000	0.000	0.000
126	B	179	PHE	0	0.007	-0.117	22.312	-0.012	-0.012	0.000	0.000	0.000	0.000
127	B	179	PHE	0	-0.035	0.119	23.589	0.006	0.006	0.000	0.000	0.000	0.000
128	B	180	LYS	0	0.189	-0.052	19.113	0.018	0.018	0.000	0.000	0.000	0.000
129	B	180	LYS	1	0.682	0.964	15.358	0.643	0.643	0.000	0.000	0.000	0.000
130	B	181	LYS	0	0.016	-0.089	19.816	-0.004	-0.004	0.000	0.000	0.000	0.000
131	B	181	LYS	1	0.792	1.004	16.788	0.441	0.441	0.000	0.000	0.000	0.000
132	B	182	ASP	0	0.073	-0.080	21.224	-0.006	-0.006	0.000	0.000	0.000	0.000
133	B	182	ASP	-1	-0.914	-0.830	24.474	-0.158	-0.158	0.000	0.000	0.000	0.000
134	B	183	LYS	0	0.076	-0.131	23.535	0.022	0.022	0.000	0.000	0.000	0.000
135	B	183	LYS	1	0.737	1.021	25.879	0.163	0.163	0.000	0.000	0.000	0.000
136	B	185	VAL	0	0.015	-0.082	22.674	-0.026	-0.026	0.000	0.000	0.000	0.000
137	B	185	VAL	0	-0.062	0.089	20.814	-0.005	-0.005	0.000	0.000	0.000	0.000
138	B	186	LEU	0	0.140	-0.095	23.543	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	186	LEU	0	-0.067	0.126	26.088	-0.001	-0.001	0.000	0.000	0.000	0.000
140	B	187	PHE	0	0.115	-0.090	26.947	0.015	0.015	0.000	0.000	0.000	0.000
141	B	187	PHE	0	-0.111	0.085	29.595	0.000	0.000	0.000	0.000	0.000	0.000
142	B	188	THR	0	-0.009	-0.085	30.408	-0.006	-0.006	0.000	0.000	0.000	0.000
143	B	188	THR	0	-0.038	0.062	32.304	-0.004	-0.004	0.000	0.000	0.000	0.000
144	B	189	TYR	0	0.141	-0.076	33.142	0.010	0.010	0.000	0.000	0.000	0.000
145	B	189	TYR	0	-0.093	0.095	32.362	0.004	0.004	0.000	0.000	0.000	0.000
146	B	190	ASP	0	0.066	-0.102	36.159	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	190	ASP	-1	-0.868	-0.794	37.185	-0.113	-0.113	0.000	0.000	0.000	0.000
148	B	191	GLN	0	0.085	-0.097	38.958	0.001	0.001	0.000	0.000	0.000	0.000
149	B	191	GLN	0	-0.127	0.082	43.289	0.000	0.000	0.000	0.000	0.000	0.000
150	B	192	TYR	0	0.109	-0.093	41.519	-0.004	-0.004	0.000	0.000	0.000	0.000
151	B	192	TYR	0	-0.152	0.043	43.086	0.001	0.001	0.000	0.000	0.000	0.000
152	B	193	GLN	0	0.037	-0.118	42.329	0.004	0.004	0.000	0.000	0.000	0.000
153	B	193	GLN	0	-0.083	0.084	41.265	0.003	0.003	0.000	0.000	0.000	0.000
154	B	194	GLU	0	0.004	-0.114	41.920	-0.004	-0.004	0.000	0.000	0.000	0.000
155	B	194	GLU	-1	-0.925	-0.813	43.993	-0.053	-0.053	0.000	0.000	0.000	0.000
156	B	195	LYS	0	0.097	-0.078	40.989	0.000	0.000	0.000	0.000	0.000	0.000
157	B	195	LYS	1	0.777	0.998	41.447	0.051	0.051	0.000	0.000	0.000	0.000
158	B	197	VAL	0	0.052	-0.121	36.823	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	197	VAL	0	-0.075	0.103	34.688	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	198	ASP	0	0.084	-0.081	38.036	0.003	0.003	0.000	0.000	0.000	0.000
161	B	198	ASP	-1	-0.874	-0.794	39.048	-0.049	-0.049	0.000	0.000	0.000	0.000
162	B	199	GLN	0	0.093	-0.082	34.425	0.006	0.006	0.000	0.000	0.000	0.000
163	B	199	GLN	0	-0.051	0.099	33.908	0.006	0.006	0.000	0.000	0.000	0.000
164	B	200	ALA	0	0.057	-0.101	31.799	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	200	ALA	0	-0.047	0.107	31.242	-0.002	-0.002	0.000	0.000	0.000	0.000
166	B	201	SER	0	-0.025	-0.091	28.357	0.008	0.008	0.000	0.000	0.000	0.000
167	B	201	SER	0	0.025	0.081	28.541	0.004	0.004	0.000	0.000	0.000	0.000
168	B	202	GLY	0	0.015	-0.088	26.175	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	203	SER	0	-0.015	0.005	22.209	0.016	0.016	0.000	0.000	0.000	0.000
170	B	203	SER	0	0.005	0.081	21.354	-0.006	-0.006	0.000	0.000	0.000	0.000
171	B	204	VAL	0	0.012	-0.093	20.306	0.017	0.017	0.000	0.000	0.000	0.000
172	B	204	VAL	0	-0.065	0.098	18.885	0.002	0.002	0.000	0.000	0.000	0.000
173	B	205	LEU	0	0.093	-0.108	16.575	0.010	0.010	0.000	0.000	0.000	0.000
174	B	205	LEU	0	-0.065	0.114	15.600	-0.005	-0.005	0.000	0.000	0.000	0.000
175	B	206	LEU	0	0.040	-0.127	15.173	0.039	0.039	0.000	0.000	0.000	0.000
176	B	206	LEU	0	-0.050	0.114	15.422	0.011	0.011	0.000	0.000	0.000	0.000
177	B	207	HIS	0	0.170	-0.050	12.191	-0.099	-0.099	0.000	0.000	0.000	0.000
178	B	207	HIS	1	0.697	0.932	9.651	1.603	1.603	0.000	0.000	0.000	0.000
179	B	208	LEU	0	-0.041	-0.124	11.153	0.211	0.211	0.000	0.000	0.000	0.000
180	B	208	LEU	0	-0.060	0.081	10.872	0.040	0.040	0.000	0.000	0.000	0.000
181	B	209	GLU	0	0.106	-0.080	10.211	-0.378	-0.378	0.000	0.000	0.000	0.000
182	B	209	GLU	-1	-0.895	-0.801	12.656	-1.044	-1.044	0.000	0.000	0.000	0.000
183	B	210	VAL	0	0.108	-0.104	10.418	0.070	0.070	0.000	0.000	0.000	0.000
184	B	210	VAL	0	-0.050	0.117	8.620	-0.017	-0.017	0.000	0.000	0.000	0.000
185	B	211	GLY	0	0.008	-0.098	11.057	0.084	0.084	0.000	0.000	0.000	0.000
186	B	212	ASP	0	0.036	-0.038	13.362	0.099	0.099	0.000	0.000	0.000	0.000
187	B	212	ASP	-1	-0.859	-0.767	13.306	-0.626	-0.626	0.000	0.000	0.000	0.000
188	B	213	GLN	0	0.167	-0.081	14.601	-0.010	-0.010	0.000	0.000	0.000	0.000
189	B	213	GLN	0	-0.092	0.110	17.558	0.017	0.017	0.000	0.000	0.000	0.000
190	B	214	VAL	0	0.030	-0.120	17.013	-0.023	-0.023	0.000	0.000	0.000	0.000
191	B	214	VAL	0	-0.091	0.096	15.700	-0.008	-0.008	0.000	0.000	0.000	0.000
192	B	215	TRP	0	0.031	-0.103	18.110	0.033	0.033	0.000	0.000	0.000	0.000
193	B	215	TRP	0	-0.051	0.121	20.325	-0.003	-0.003	0.000	0.000	0.000	0.000
194	B	216	LEU	0	0.140	-0.098	20.997	-0.033	-0.033	0.000	0.000	0.000	0.000
195	B	216	LEU	0	-0.105	0.112	23.100	0.003	0.003	0.000	0.000	0.000	0.000
196	B	217	GLN	0	0.094	-0.102	24.032	0.021	0.021	0.000	0.000	0.000	0.000
197	B	217	GLN	0	-0.067	0.128	26.681	-0.004	-0.004	0.000	0.000	0.000	0.000
198	B	218	VAL	0	0.084	-0.120	27.461	-0.017	-0.017	0.000	0.000	0.000	0.000
199	B	218	VAL	0	-0.051	0.130	30.767	0.001	0.001	0.000	0.000	0.000	0.000
200	B	219	TYR	0	-0.066	-0.164	31.067	0.004	0.004	0.000	0.000	0.000	0.000
201	B	219	TYR	0	0.014	0.017	30.129	0.000	0.000	0.000	0.000	0.000	0.000
202	B	234	ASP	0	0.137	0.060	30.353	-0.002	-0.002	0.000	0.000	0.000	0.000
203	B	234	ASP	-1	-0.924	-0.827	29.352	0.036	0.036	0.000	0.000	0.000	0.000
204	B	235	SER	0	0.019	-0.114	29.241	-0.007	-0.007	0.000	0.000	0.000	0.000
205	B	235	SER	0	-0.046	0.084	29.037	-0.005	-0.005	0.000	0.000	0.000	0.000
206	B	236	THR	0	-0.021	-0.084	25.188	0.017	0.017	0.000	0.000	0.000	0.000
207	B	236	THR	0	-0.023	0.065	24.149	-0.006	-0.006	0.000	0.000	0.000	0.000
208	B	237	PHE	0	0.155	-0.061	22.302	-0.021	-0.021	0.000	0.000	0.000	0.000
209	B	237	PHE	0	-0.082	0.092	19.300	-0.002	-0.002	0.000	0.000	0.000	0.000
210	B	238	THR	0	-0.011	-0.092	18.462	0.039	0.039	0.000	0.000	0.000	0.000
211	B	238	THR	0	-0.010	0.075	17.628	0.012	0.012	0.000	0.000	0.000	0.000
212	B	239	GLY	0	-0.003	-0.085	15.567	-0.042	-0.042	0.000	0.000	0.000	0.000
213	B	240	PHE	0	0.057	0.004	11.714	0.118	0.118	0.000	0.000	0.000	0.000
214	B	240	PHE	0	-0.072	0.088	11.748	0.038	0.038	0.000	0.000	0.000	0.000
215	B	241	LEU	0	0.122	-0.098	7.905	0.017	0.017	0.000	0.000	0.000	0.000
216	B	241	LEU	0	-0.144	0.101	4.615	-0.069	-0.035	-0.001	-0.008	-0.025	0.000
217	B	242	LEU	0	0.085	-0.099	9.331	0.140	0.140	0.000	0.000	0.000	0.000
218	B	242	LEU	0	-0.140	0.087	11.893	0.044	0.044	0.000	0.000	0.000	0.000
219	B	243	TYR	0	0.020	-0.123	8.188	0.063	0.063	0.000	0.000	0.000	0.000
220	B	243	TYR	0	-0.042	0.093	9.217	0.095	0.095	0.000	0.000	0.000	0.000
221	B	244	HIS	0	0.108	-0.077	3.617	1.721	1.479	-0.006	0.326	-0.078	0.000
222	B	244	HIS	0	-0.073	0.085	2.891	1.287	-0.655	0.086	2.119	-0.263	0.004
223	B	245	ASP	0	-0.116	-0.140	4.049	0.331	0.527	0.002	-0.062	-0.136	0.000
224	B	245	ASP	-1	-0.771	-0.858	6.140	-2.315	-2.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:113:MET)